Gaussian 09 GINC-KIMIK2023 CBGUSER 000228735 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,4,5,9,17,11,3,7,2,1/E:(3,4)/CRV:12.3,16.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31547.inp" -scrdir="/scratch/" chk=000228735.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228735 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 17 7 17 17 4 6 8 18 5 19 20 7 21 22 10 23 24 9 25 12 26 27 11 28 29 13 30 31 14 15 32 33 34 35 16 36 37 38 39 40 41 42 43 44 45 46 47 1.4836 1.361 1.2086 1.5442 1.5429 1.5448 1.1199 1.5318 1.1083 1.1078 1.5313 1.1108 1.1071 1.5335 1.1082 1.1075 1.5277 1.113 1.5266 1.108 1.1077 1.5441 1.1095 1.1071 1.5352 1.1078 1.1074 1.5337 1.5337 1.1225 1.0958 1.0957 1.0967 1.5272 1.1075 1.1075 1.0959 1.0953 1.0945 1.0949 1.0959 1.0949 1.096 1.0959 1.0956 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 7 4 4 4 6 6 8 3 3 3 5 5 19 4 4 4 7 7 21 3 3 3 10 10 23 1 1 1 5 5 9 3 3 3 12 12 26 7 7 7 11 11 28 6 6 6 13 13 30 9 9 9 14 14 15 8 8 8 33 33 34 10 10 10 16 16 36 11 11 11 38 38 39 11 11 11 41 41 42 13 13 13 44 44 45 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 16 16 16 17 17 17 17 6 8 18 8 18 18 5 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 5 9 25 9 25 25 12 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 14 15 32 15 32 32 33 34 35 34 35 35 16 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 2 47 47 119.4954 112.3565 109.4801 107.8824 112.0191 107.0877 107.8009 112.2381 109.3892 109.7565 109.5542 109.9794 105.713 111.2443 110.213 110.8236 109.001 110.3543 105.0116 114.2091 108.6808 109.0343 109.4556 109.5187 105.5835 102.2937 106.7405 107.3867 114.5199 112.214 112.7223 112.5779 109.7781 109.5942 109.7237 109.184 105.7529 112.7474 108.8036 110.2372 109.9341 109.7728 105.0579 111.5019 109.8332 109.9526 109.8381 109.7903 105.7652 110.9801 110.1099 108.4279 110.5038 108.2908 108.4485 111.0982 111.7352 111.5377 107.4536 107.3395 107.4491 111.6805 109.8947 109.8975 109.6791 109.6937 105.8274 111.0003 111.4647 111.9385 107.081 107.3826 107.7385 111.5558 111.0198 111.8622 107.2327 107.6655 107.2694 111.6038 111.6192 111.2001 107.3601 107.4007 107.4268 123.2583 107.4418 129.2992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 17 17 17 7 7 47 6 6 6 8 8 8 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 6 6 6 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 5 5 5 25 25 25 3 3 3 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 9 9 9 15 15 15 32 32 32 9 9 9 14 14 14 32 32 32 10 10 10 36 36 36 37 37 37 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 16 16 16 5 9 25 2 47 1 5 19 20 5 19 20 5 19 20 10 23 24 10 23 24 10 23 24 12 26 27 12 26 27 12 26 27 7 21 22 7 21 22 7 21 22 1 9 25 1 9 25 1 9 25 13 30 31 13 30 31 13 30 31 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 35 14 15 32 14 15 32 14 15 32 16 36 37 16 36 37 16 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -146.1263 93.2701 -27.8515 0.4973 -179.7733 179.6665 65.3714 -172.8098 -57.2493 -169.4951 -47.6764 67.8841 -52.4389 69.3798 -175.0597 60.4381 -177.0471 -62.425 -63.292 59.2229 173.8449 178.7184 -58.7668 55.8553 166.0762 -71.381 44.3563 -68.5955 53.9472 169.6845 48.9687 171.5114 -72.7513 176.1359 -62.8408 52.9658 54.4113 175.4346 -68.7588 -61.3695 59.6538 175.4605 163.3481 -81.6011 48.5549 41.6169 156.6677 -73.1763 -73.2135 41.8373 171.9933 178.7047 56.7104 -59.2792 56.6134 -65.3808 178.6296 -58.6958 179.31 63.3204 -96.0377 26.1911 140.9013 151.5303 -86.2409 28.4693 21.6246 143.8534 -101.4364 -178.9477 -58.954 61.3362 58.479 178.4727 -61.2372 -56.9952 62.9985 -176.7113 -75.1295 162.1938 43.6906 163.28 40.6033 -77.9 48.1901 -74.4866 167.0101 179.7087 57.7533 -58.3154 -58.2999 179.7447 63.676 57.5989 -64.3564 179.5748 177.3669 58.0917 -62.6594 -60.1847 -179.4599 59.7891 58.4643 -60.8109 178.4381 -60.6153 179.8445 60.0528 176.4282 56.8881 -62.9037 57.8753 -61.6649 178.5434 -60.1129 60.0292 179.9799 61.9665 -177.8913 -57.9407 177.794 -62.0639 57.8868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 282 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 11676 LenP2D= 36308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.40D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00193 0.00224 0.00236 0.00290 0.00302 0.00321 0.00326 0.00335 0.00342 0.00384 0.00407 0.00416 0.00731 0.02266 0.03134 0.03262 0.03299 0.03340 0.03390 0.03480 0.03492 0.03573 0.03609 0.03702 0.04110 0.04611 0.04633 0.04694 0.04745 0.04771 0.04786 0.04796 0.04822 0.04902 0.04962 0.05155 0.05257 0.05435 0.05445 0.05462 0.05479 0.05523 0.05551 0.05555 0.05575 0.08081 0.08305 0.08344 0.08382 0.08612 0.08673 0.08784 0.08926 0.12189 0.12229 0.12285 0.12376 0.12461 0.12562 0.12598 0.15049 0.15837 0.15953 0.15993 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16031 0.16049 0.16075 0.16618 0.16952 0.17123 0.17625 0.18580 0.19721 0.20812 0.21519 0.21898 0.21913 0.22369 0.22802 0.23528 0.24756 0.26728 0.28162 0.28345 0.28567 0.28935 0.28954 0.29096 0.29161 0.29444 0.29617 0.29728 0.30274 0.30892 0.31280 0.31569 0.32175 0.32569 0.32618 0.32717 0.32793 0.32810 0.32818 0.32826 0.32843 0.32851 0.32866 0.32893 0.32910 0.32926 0.33032 0.33360 0.34056 0.34097 0.34136 0.34139 0.34148 0.34156 0.34166 0.34201 0.34233 0.34278 0.34293 0.34397 0.34473 0.36659 0.52931 0.92076 RFO step: Lambda=-6.14742055D-08. 1 2 3 0.00220680 0.00000182 0.00000000 0.00000098 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 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.86909 2.61201 2.36091 2.94012 2.94282 2.93968 2.10466 2.92386 2.09510 2.09659 2.90912 2.09033 2.09448 2.92312 2.09507 2.09581 2.90457 2.08955 2.91804 2.09552 2.09648 2.93297 2.09546 2.09624 2.92354 2.09545 2.09568 2.92586 2.92391 2.09662 2.08946 2.09158 2.08839 2.91762 2.09624 2.09648 2.08957 2.08753 2.09356 2.09044 2.08932 2.09317 2.09090 2.09120 2.08920 2.09235 2.06180 1.97661 1.91031 1.86996 1.97303 1.85995 1.86711 1.99369 1.88208 1.91150 1.90896 1.90897 1.85331 1.96956 1.91376 1.91875 1.88189 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-0.00012 -0.00019 -0.00007 -0.00016 -0.00027 -0.00016 -0.00025 -0.00060 -0.00059 -0.00058 -0.00062 -0.00061 -0.00060 -0.00065 -0.00064 -0.00063 -0.00005 -0.00011 -0.00008 -0.00007 -0.00013 -0.00010 0.00001 -0.00004 -0.00002 2.86899 2.61211 2.36093 2.94013 2.94280 2.93968 2.10468 2.92384 2.09510 2.09657 2.90914 2.09034 2.09449 2.92306 2.09506 2.09581 2.90460 2.08952 2.91805 2.09554 2.09648 2.93298 2.09547 2.09622 2.92355 2.09546 2.09566 2.92590 2.92394 2.09664 2.08946 2.09157 2.08840 2.91768 2.09622 2.09647 2.08957 2.08754 2.09356 2.09045 2.08930 2.09317 2.09091 2.09120 2.08919 2.09231 2.06193 1.97655 1.91025 1.86993 1.97301 1.86003 1.86722 1.99357 1.88215 1.91153 1.90903 1.90895 1.85328 1.96970 1.91378 1.91875 1.88177 1.91016 1.86651 2.02172 1.89709 1.90437 1.89580 1.89768 1.83846 1.85633 1.86237 1.86786 2.00419 1.91997 1.94500 2.00196 1.91128 1.88543 1.91039 1.89910 1.84937 2.01858 1.88733 1.88140 1.91018 1.89569 1.86468 1.96563 1.92010 1.92400 1.89811 1.89612 1.85640 1.96063 1.91440 1.88170 1.93218 1.88902 1.88344 1.93603 1.93796 1.95230 1.88006 1.87483 1.87954 1.96949 1.90470 1.90543 1.91287 1.91336 1.85441 1.92874 1.95673 1.93239 1.87405 1.87863 1.89051 1.94522 1.93717 1.93400 1.88361 1.88240 1.87888 1.93633 1.93643 1.94760 1.87761 1.88144 1.88165 2.21168 1.88855 2.18296 -2.04275 2.09318 0.00915 -0.01561 3.12629 -3.14123 1.05423 -3.10305 -1.09353 -3.01024 -0.88434 1.12518 -0.99155 1.13435 -3.13931 1.10163 -3.04224 -1.04597 -1.08369 1.05562 3.05190 -3.12998 -0.99067 1.00560 3.05925 -1.06841 0.93814 -1.00323 1.15230 -3.12434 1.03883 -3.08883 -1.08228 3.12663 -1.05856 0.98876 1.01557 3.11356 -1.12229 -1.00740 1.09060 3.13792 2.96456 -1.26313 0.94756 0.84830 2.90380 -1.16870 -1.17596 0.87954 3.09023 -3.12904 1.03361 -1.00827 1.01415 -1.10639 3.13492 -0.97793 -3.09847 1.14284 -1.10615 1.04217 3.05223 3.12496 -1.00990 1.00016 0.92716 3.07548 -1.19764 -3.03792 -0.94792 1.15233 1.08927 -3.10393 -1.00368 -0.92429 1.16570 -3.01723 -1.07891 3.04753 1.00089 3.06804 0.91130 -1.13534 1.03823 -1.11851 3.11803 -3.13694 1.01521 -1.00473 -1.00395 -3.13499 1.12825 1.00971 -1.12133 -3.14128 -3.08679 1.10646 -1.00695 -0.94001 -3.02995 1.13983 1.12089 -0.96905 -3.08246 -0.99936 -3.09946 1.09706 3.11048 1.01038 -1.07628 1.04619 -1.05391 -3.14058 -1.04501 1.04110 3.13981 1.08143 -3.11564 -1.01693 3.11044 -1.08664 1.01207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.009576 0.002207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.074773e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 17 7 17 17 4 6 8 18 5 19 20 7 21 22 10 23 24 9 25 12 26 27 11 28 29 13 30 31 14 15 32 33 34 35 16 36 37 38 39 40 41 42 43 44 45 46 47 1.5183 1.3822 1.2493 1.5558 1.5573 1.5556 1.1137 1.5472 1.1087 1.1095 1.5394 1.1062 1.1084 1.5468 1.1087 1.1091 1.537 1.1057 1.5442 1.1089 1.1094 1.5521 1.1089 1.1093 1.5471 1.1089 1.109 1.5483 1.5473 1.1095 1.1057 1.1068 1.1051 1.5439 1.1093 1.1094 1.1058 1.1047 1.1079 1.1062 1.1056 1.1077 1.1065 1.1066 1.1056 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 7 4 4 4 6 6 8 3 3 3 5 5 19 4 4 4 7 7 21 3 3 3 10 10 23 1 1 1 5 5 9 3 3 3 12 12 26 7 7 7 11 11 28 6 6 6 13 13 30 9 9 9 14 14 15 8 8 8 33 33 34 10 10 10 16 16 36 11 11 11 38 38 39 11 11 11 41 41 42 13 13 13 44 44 45 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 16 16 16 17 17 17 17 6 8 18 8 18 18 5 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 5 9 25 9 25 25 12 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 14 15 32 15 32 32 33 34 35 34 35 35 16 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 2 47 47 118.1323 113.2511 109.4528 107.1407 113.0463 106.5672 106.9775 114.2302 107.8351 109.5209 109.3756 109.3758 106.1866 112.8477 109.6503 109.9362 107.8241 109.4467 106.944 115.8435 108.7001 109.1098 108.6194 108.7236 105.3324 106.3666 106.6978 107.0111 114.8352 110.0038 111.4482 114.6984 109.5102 108.0287 109.4612 108.809 105.9611 115.6512 108.1413 107.7986 109.4415 108.6187 106.8359 112.6115 110.0191 110.238 108.7577 108.6414 106.3628 112.3334 109.6909 107.8108 110.7048 108.2285 107.9201 110.9296 111.0338 111.8602 107.7193 107.4177 107.6898 112.8538 109.1273 109.171 109.598 109.6271 106.2466 110.5095 112.114 110.7188 107.3792 107.6355 108.3127 111.4532 110.9926 110.8077 107.9231 107.854 107.6534 110.9471 110.9523 111.5862 107.5783 107.7965 107.8097 126.7183 108.2085 125.0732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 17 17 17 7 7 47 6 6 6 8 8 8 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 6 6 6 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 5 5 5 25 25 25 3 3 3 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 9 9 9 15 15 15 32 32 32 9 9 9 14 14 14 32 32 32 10 10 10 36 36 36 37 37 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 7 7 7 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 16 16 5 9 25 2 47 1 5 19 20 5 19 20 5 19 20 10 23 24 10 23 24 10 23 24 12 26 27 12 26 27 12 26 27 7 21 22 7 21 22 7 21 22 1 9 25 1 9 25 1 9 25 13 30 31 13 30 31 13 30 31 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 35 14 15 32 14 15 32 14 15 32 16 36 37 16 36 37 16 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -116.9265 120.0408 0.6345 -0.8971 179.1241 -179.9754 60.3711 -177.8275 -62.6917 -172.4989 -50.6975 64.4383 -56.8409 64.9605 -179.9037 63.0454 -174.3745 -59.9993 -62.1731 60.407 174.7823 -179.4072 -56.8271 57.5482 175.2493 -61.2457 53.7229 -57.5053 65.9998 -179.0317 59.4873 -177.0077 -62.0391 179.0742 -60.7174 56.5858 58.1232 178.3316 -64.3653 -57.7844 62.424 179.7271 169.8017 -72.4301 54.2451 48.5513 166.3194 -67.0054 -67.4362 50.332 177.0072 -179.2959 59.2044 -57.7893 58.0813 -63.4183 179.588 -56.0487 -177.5483 65.458 -63.4039 59.6817 174.8507 179.0154 -57.8991 57.27 53.0842 176.1698 -68.6612 -174.0959 -54.348 65.9869 62.3728 -177.8792 -57.5443 -52.9966 66.7513 -172.9138 -61.7459 174.6823 57.4096 175.8567 52.2849 -64.9879 59.5597 -64.0121 178.7152 -179.7318 58.166 -57.5611 -57.5177 -179.62 64.653 57.8583 -64.244 -179.971 -176.8517 63.3972 -57.687 -53.848 -173.5991 65.3167 64.2376 -55.5135 -176.5978 -57.2247 -177.5522 62.8901 178.2531 57.9256 -61.6321 59.9797 -60.3479 -179.9056 -59.8716 59.6569 179.9028 61.9657 -178.5058 -58.26 178.2143 -62.2572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,4,5,9,17,11,3,7,2,1/E:(3,4)/CRV:12.3,16.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262156 0.000000 4.888945 6.416834 0.000000 3.725085 5.025703 1.544200 0.000000 2.348071 4.080659 2.553732 1.531842 0.000000 5.181535 6.678320 1.542900 2.564679 3.115882 0.000000 1.483607 2.768598 3.909686 2.528111 1.531304 4.532772 0.000000 6.206673 7.503571 1.544757 2.522260 3.893165 2.560071 5.037019 0.000000 2.416705 3.436568 4.621990 3.284942 2.572993 5.581034 1.527656 5.544849 0.000000 5.590838 6.625502 2.583166 3.104442 3.800626 1.533526 4.926420 3.126356 6.146495 0.000000 3.314302 3.284364 5.803458 4.342562 3.882698 6.781248 2.557735 6.516313 1.544063 7.108795 0.000000 7.417266 8.894893 2.554904 3.884620 5.069570 3.146694 6.354956 1.526582 6.809299 3.892581 7.880742 0.000000 6.399600 7.377185 3.935275 4.520445 4.921180 2.536602 6.023031 4.513772 7.364821 1.535196 8.349010 4.976078 0.000000 4.317706 4.044732 5.662562 4.204960 4.280877 6.729542 3.194269 6.044860 2.536190 6.855074 1.533726 7.473495 8.196220 0.000000 4.410165 4.434177 6.934314 5.580688 5.087904 8.025841 3.874210 7.585681 2.522884 8.498247 1.533737 8.848235 9.764362 2.520429 0.000000 7.190161 7.750322 5.116744 5.467402 5.943128 3.896502 6.809040 5.479709 8.199471 2.534039 8.979171 6.037248 1.527174 8.676760 10.464540 0.000000 1.361048 1.208585 6.048744 4.795890 3.568542 6.232729 2.458033 7.303235 3.235545 6.392655 3.571753 8.588174 7.075436 4.578952 4.628413 7.642676 0.000000 4.988813 6.786900 1.119861 2.168098 2.719180 2.156392 4.132717 2.167502 4.622574 3.514208 5.957648 2.695800 4.692435 6.015910 6.912037 6.008759 6.267500 0.000000 4.113675 5.282648 2.179255 1.108279 2.170544 3.511988 2.726319 2.656171 2.952821 4.066076 3.866841 4.027005 5.541270 3.564554 4.959673 6.427266 5.162644 2.556078 0.000000 3.971751 4.816130 2.183617 1.107776 2.175622 2.791256 2.788225 2.826301 3.748913 2.732521 4.511501 4.290504 4.153892 4.137454 5.896415 4.831412 4.799950 3.091247 1.766474 0.000000 2.409785 4.118863 2.831906 2.180898 1.110825 2.796003 2.164826 4.286769 3.478692 3.351562 4.708484 5.360012 4.200702 5.142224 5.969520 5.236520 3.493703 3.092023 3.094540 2.517350 0.000000 2.700470 4.748162 2.762473 2.185829 1.107063 3.427141 2.179399 4.135895 2.713635 4.453441 4.217819 5.083082 5.510803 4.813586 5.164242 6.693951 4.050784 2.456390 2.579052 3.100060 1.759706 0.000000 6.164240 7.756620 2.168890 3.508959 4.082730 1.108240 5.555749 2.783884 6.513830 2.170722 7.767286 2.785075 2.750894 7.708713 8.946026 4.177359 7.256484 2.457997 4.330130 3.811562 3.776901 4.194396 0.000000 4.558025 6.216445 2.172971 2.821144 2.779314 1.107542 4.204981 3.506432 5.344477 2.171014 6.635702 4.085966 2.768203 6.823605 7.858457 4.186109 5.613974 2.443546 3.847707 3.159480 2.173872 2.982428 1.764744 0.000000 2.103941 2.390958 4.211896 2.727335 2.207309 4.742409 1.112954 5.162681 2.210399 4.788313 2.624810 6.594329 5.881243 2.856057 4.127559 6.434701 2.547193 4.690077 2.942133 2.531021 2.625211 3.117559 5.828523 4.552058 0.000000 6.505651 7.531956 2.184540 2.857385 4.306574 2.760122 5.321911 1.107984 5.981376 2.732608 6.792126 2.167889 4.109939 6.153833 7.978413 4.815559 7.464871 3.088648 3.097208 2.715911 4.573240 4.783981 3.067621 3.800234 5.219185 0.000000 6.269824 7.476332 2.181972 2.635638 4.045074 3.506504 4.962269 1.107717 5.183022 4.058569 6.025043 2.160750 5.517871 5.442585 6.969355 6.407884 7.356596 2.582105 2.289625 3.012941 4.684645 4.241384 3.827125 4.333871 5.092570 1.766658 0.000000 2.406617 3.719420 5.203808 4.035494 3.034233 6.084309 2.158086 6.255573 1.109492 6.806405 2.187063 7.395499 7.927463 3.479630 2.623353 8.859421 3.244699 5.002350 3.794689 4.632856 3.815808 2.831536 6.952470 5.688611 3.042736 6.801654 5.939384 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5.651158 4.612192 5.006289 6.606683 5.229389 2.498070 0.000000 4.109093 4.559600 2.192068 1.109466 2.182632 2.868131 2.800065 2.810273 3.629463 2.893311 4.800447 4.276362 4.319236 4.731946 5.904177 5.047534 4.725027 3.088063 1.773660 0.000000 2.552852 3.660505 2.862579 2.183712 1.106154 2.810269 2.153121 4.313644 3.503948 3.356938 4.757904 5.431293 4.185010 5.217378 6.013677 5.248859 3.273385 3.163266 3.096408 2.530394 0.000000 2.739362 4.654721 2.836001 2.189032 1.108353 3.472121 2.175877 4.220106 2.774852 4.513422 4.255102 5.297223 5.541096 5.135541 5.156082 6.758871 3.979574 2.571396 2.548394 3.101775 1.779503 0.000000 6.315102 7.231102 2.182042 3.538270 4.115696 1.108661 5.597593 2.833052 6.552174 2.171854 8.018008 2.765581 2.790165 8.368944 9.004232 4.227811 7.034482 2.447408 4.337612 3.882863 3.796506 4.242416 0.000000 4.703429 5.658680 2.187681 2.840330 2.795096 1.109057 4.226186 3.540131 5.380003 2.173505 6.781414 4.106135 2.775915 7.204355 7.903265 4.221900 5.364369 2.458764 3.843391 3.232989 2.193508 3.002564 1.763343 0.000000 2.123692 2.349991 4.251868 2.779199 2.181090 4.740298 1.105743 5.220204 2.197286 4.811027 2.848846 6.681184 5.856441 2.803718 4.301038 6.456466 2.498739 4.752142 3.084262 2.549837 2.534659 3.093501 5.828896 4.520192 0.000000 6.559923 7.112545 2.191303 2.782629 4.267562 2.890802 5.254522 1.108899 5.797870 2.909969 7.053985 2.180610 4.356845 6.985385 7.871661 5.073128 7.267709 3.085225 2.997871 2.594775 4.540798 4.784509 3.268627 3.899922 5.132161 0.000000 6.445215 7.490432 2.172321 2.697419 4.120607 3.533048 5.092445 1.109411 5.221543 4.194785 6.551614 2.172528 5.664138 6.765588 7.077848 6.621229 7.419669 2.478054 2.351722 3.081273 4.734270 4.295235 3.823671 4.343945 5.268909 1.771168 0.000000 2.655865 4.607342 4.818234 3.637241 2.809402 5.792783 2.157175 5.807730 1.108868 6.600194 2.187271 7.084363 7.757947 3.525508 2.705116 8.769135 3.910302 4.618558 3.284136 4.277730 3.725898 2.537007 6.631297 5.462285 3.092300 6.245476 5.449505 0.000000 3.411273 4.666618 4.261366 2.883708 2.799231 5.434720 2.152981 4.886970 1.109285 5.993147 2.176870 6.317605 7.338750 2.802413 2.788964 8.182377 4.423407 4.377856 2.226797 3.248601 3.834313 3.039261 6.336061 5.423716 2.565938 5.114063 4.409309 1.781186 0.000000 6.611605 6.762766 2.888269 3.584696 4.566989 2.190132 5.654835 2.864114 6.697593 1.108862 7.928208 3.315510 2.174003 7.796527 9.051213 2.790796 7.012346 3.870160 4.383107 3.161591 4.259767 5.228398 2.531799 3.095968 5.398965 2.320336 3.888113 7.172930 6.340225 0.000000 5.075343 5.022093 2.881107 2.871670 3.404930 2.193031 4.275615 3.552236 5.529713 1.108985 6.646339 4.493483 2.172576 6.497348 7.928986 2.791696 5.315567 3.872013 3.868428 2.278776 2.908017 4.271188 3.097021 2.550688 3.918107 3.128893 4.384169 6.087028 5.399942 1.775469 0.000000 2.655869 3.524253 6.655581 5.211564 4.271224 7.388035 2.827736 7.633258 2.166397 7.787723 1.109483 9.061170 8.797114 2.168611 2.163652 9.497555 3.073667 6.743395 5.025382 5.384989 4.852621 4.470871 8.384154 6.983607 3.124296 7.778431 7.356593 2.526862 3.079579 8.407706 6.985858 0.000000 8.527541 9.445312 3.559671 4.730878 6.092664 4.162220 7.288205 2.196997 7.621648 4.628723 8.989735 1.105693 5.734520 9.145524 9.552899 6.602248 9.420501 3.797523 4.725769 4.949728 6.399978 6.221650 3.822165 5.179509 7.405390 2.547128 2.477763 7.795590 6.869016 3.957195 5.276432 9.746886 0.000000 7.727706 8.983652 2.842196 4.251302 5.306533 3.412926 6.673696 2.199163 7.038108 4.423310 8.528124 1.106815 5.445510 8.961399 9.092002 6.645744 8.738320 2.604112 4.352326 4.815659 5.579060 5.169608 2.903199 4.203227 7.027342 3.107932 2.568948 6.992324 6.453605 4.157710 5.152015 9.160935 1.786766 0.000000 7.916060 8.748437 2.942619 4.367876 5.511097 2.871573 6.871900 2.208289 7.533286 3.317088 8.969234 1.105129 4.166767 9.161640 9.762231 5.168478 8.700529 3.287115 4.770537 4.563277 5.521721 5.682793 2.280112 3.880503 6.986361 2.529870 3.105503 7.697460 6.993348 2.791777 4.206334 9.566025 1.781966 1.785975 0.000000 6.006595 6.052103 4.263003 4.726661 4.704673 2.799125 5.760454 5.187921 7.175110 2.179124 8.343333 5.574225 1.109283 8.428472 9.679223 2.182471 6.109728 4.859086 5.821328 4.543495 3.774804 5.233093 3.116185 2.540868 5.648134 5.068443 6.182113 7.480804 7.295988 3.088921 2.525040 8.425314 6.504172 5.966413 4.919598 0.000000 7.350147 7.559860 4.267632 5.191535 5.602905 2.795080 6.847124 4.744520 8.109923 2.179786 9.397452 4.677241 1.109412 9.468137 10.619013 2.182942 7.631677 4.856283 6.176379 5.046232 4.891573 6.038371 2.551844 3.084654 6.761234 4.615831 5.842181 8.387958 8.017948 2.530240 3.088473 9.637589 5.489606 5.131554 3.781933 1.774798 0.000000 4.579903 4.307562 7.583160 6.032298 5.637023 8.412473 4.179242 8.181054 3.532839 8.460654 2.195357 9.712182 9.575538 1.105752 2.750074 9.964253 4.590820 7.942789 5.692648 5.811878 6.248106 6.164022 9.468419 8.276684 3.822112 8.034689 7.808331 4.360242 3.797051 8.840493 7.517236 2.538783 10.193085 10.043748 10.250687 9.420217 10.508519 0.000000 3.399144 2.800849 6.268174 4.723611 4.297364 6.901084 2.885607 6.980217 2.883595 6.824835 2.214783 8.510574 7.861796 1.104671 3.520257 8.216881 3.293579 6.756482 4.651872 4.366234 4.740493 5.030879 7.989655 6.746866 2.230639 6.766067 6.809979 3.901213 3.226659 7.266966 5.839407 2.505647 9.080105 8.909542 8.915557 7.692876 8.827529 1.781205 0.000000 4.454543 4.475948 6.192443 4.683675 4.680848 7.167260 3.489963 6.588940 2.818757 7.225933 2.199611 8.118155 8.493310 1.107866 2.846490 8.929642 4.784583 6.620827 4.210481 4.423563 5.428688 5.283485 8.184274 7.219823 3.077876 6.410789 6.156027 3.812716 2.590609 7.463047 6.355404 3.097753 8.519255 8.505424 8.708092 8.501857 9.361205 1.786708 1.793522 0.000000 4.455545 5.911643 7.097747 5.843122 5.212714 8.195570 4.202663 7.841277 2.773304 8.908601 2.206753 9.145608 10.117927 3.519203 1.106215 11.014239 5.340901 6.904376 5.237801 6.311135 6.110858 5.011168 9.037768 7.926929 4.797444 8.204944 7.259167 2.478145 3.144072 9.386533 8.297985 2.519088 9.697744 9.056453 9.880086 9.864850 10.796915 3.774760 4.385650 3.862024 0.000000 5.059578 5.826091 8.036403 6.614355 6.086992 9.089821 4.792437 8.675322 3.506808 9.544556 2.200486 10.096191 10.751144 2.789128 1.105621 11.438429 5.564089 8.056603 6.031261 6.805643 6.912226 6.173358 10.031380 8.881128 5.016240 8.831058 8.101913 3.728792 3.807487 9.965929 8.778523 2.514301 10.579656 10.173572 10.800078 10.537309 11.546381 2.532921 3.784767 3.203600 1.788540 0.000000 5.025864 6.056959 6.804772 5.480406 5.289376 8.037457 4.280456 7.245465 2.810398 8.570186 2.199675 8.622688 9.911374 2.817010 1.107658 10.669387 5.820119 6.807109 4.699199 5.747603 6.273387 5.351027 8.910749 7.995797 4.565302 7.447004 6.554409 3.067910 2.608652 8.862074 7.912452 3.095264 9.017630 8.697338 9.412442 9.840019 10.619989 3.102568 3.858216 2.667664 1.789401 1.786638 0.000000 6.863463 6.093347 5.370092 5.461017 5.762580 4.280947 6.407090 5.847706 7.797307 2.841608 8.697100 6.439698 2.197604 8.318005 10.107556 1.106459 6.642913 6.304511 6.445698 4.759437 5.002470 6.628605 4.796749 4.455417 5.851707 5.237948 6.777640 8.418928 7.790842 3.153470 2.604351 8.877766 7.101835 7.180671 5.807974 2.547192 3.108743 9.203506 7.445869 8.271550 10.555118 10.835431 10.179429 0.000000 8.070947 7.599454 5.371827 5.867922 6.519218 4.277198 7.402990 5.453015 8.667950 2.840074 9.716252 5.674099 2.197786 9.372982 11.013510 1.106613 8.071491 6.300924 6.767236 5.241209 5.894744 7.283663 4.448243 4.788009 6.935795 4.795089 6.464258 9.237190 8.471980 2.601684 3.153986 10.040045 6.177694 6.497825 4.874143 3.108596 2.549760 10.318070 8.616839 9.154272 11.433878 11.822137 10.936745 1.785613 0.000000 8.078459 7.535873 6.137400 6.594151 6.864761 4.773341 7.734370 6.590183 9.150327 3.539865 10.174082 6.802264 2.204984 9.939665 11.564640 1.105557 7.924445 6.928151 7.621912 6.084927 6.011328 7.558428 4.914802 4.903938 7.338887 6.119074 7.637123 9.636217 9.160693 3.807805 3.808639 10.311232 7.476787 7.444920 5.947534 2.532538 2.531345 10.859201 9.092000 9.911302 11.909823 12.349137 11.649142 1.787247 1.787522 0.000000 2.023095 2.092020 6.760938 5.660823 4.268514 6.718729 3.418841 8.124953 4.299693 6.918799 4.355676 9.363681 7.330676 4.825609 5.672889 7.948931 1.107226 6.933100 6.159747 5.728731 3.969739 4.578067 7.669694 5.936542 3.584256 8.221787 8.332039 4.496496 5.306320 7.853697 6.157415 3.564924 10.285587 9.478037 9.482314 6.596898 8.201888 5.313156 4.224917 5.728321 5.770509 6.052487 6.510750 7.312667 8.795334 8.457169 0.000000 0.5360098 0.1936726 0.1570115 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= 224 224 226 226 226 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 11583 LenP2D= 35964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.30D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 226 226 227 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.506841092077 -738.695568481066 -0.188727388990 -738.878053391993 -0.182484910927 -737.446913166657 1.431140225336 -738.853588107285 -1.406674940628 -739.031396966772 -0.177808859487 -739.032607892155 -0.001210925383 -739.033180331686 -0.000572439531 -739.033200566956 -0.000020235270 -739.033368762238 -0.000168195282 -739.033368787671 -0.000000025433 -739.033369167016 -0.000000379345 -739.033369434523 -0.000000267507 -739.033369481690 -0.000000047168 -739.033369482757 -0.000000001067 -739.033369482858 -0.000000000101 -739.033369482850 0.000000000008 -739.033369483 17 7.357985491374e+02 -4.286231015713e+03 1.527863802123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.46099054e-01 5.74067677e-01 3.32145789e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003615881 -0.000958080 0.023238636 -0.026317751 -0.023983789 -0.057186073 -0.004699448 0.006695904 -0.001581648 0.000456335 0.002498553 0.002250230 0.003707863 -0.004519748 -0.003713730 -0.000207881 0.002202728 0.004174428 0.009436772 0.000627848 0.007297121 -0.001657763 0.000990325 -0.001153575 -0.004262898 0.004383950 -0.002372397 0.000593880 0.000661960 0.002356136 -0.006318817 -0.004358050 0.002340253 0.004876524 0.002120802 -0.002961196 0.000065960 -0.000423307 -0.000252341 -0.000555331 -0.004736904 -0.002325335 -0.003022992 -0.002280410 -0.001665765 0.003573870 -0.004602557 0.000153480 0.017509346 0.013462768 0.038569845 -0.000412982 -0.000997725 -0.004143453 0.000423076 0.001346409 0.000763506 -0.000851951 -0.000204294 -0.000402865 -0.002524493 0.000849263 -0.003312898 -0.002395225 0.002189356 -0.000885392 0.000669971 -0.001162118 -0.000040804 0.000824648 -0.001184334 0.000278316 0.000701028 0.004305956 0.002716597 -0.000630177 0.000707305 -0.000285258 -0.001087784 0.000225220 0.000860261 0.002214109 -0.002453490 -0.000465543 0.000773263 0.000774920 -0.002874028 0.002016111 -0.001517381 0.000023806 0.000588632 -0.002295286 0.000420039 0.002535530 0.009386559 -0.000278198 0.002964938 0.004286746 -0.004332150 -0.002983974 0.003414576 0.005409310 0.004718239 -0.002620679 0.001487281 -0.001382434 0.000021168 0.000740912 0.000492991 0.001515344 0.000071685 -0.004598864 -0.001483256 -0.004310731 0.005960627 -0.003370696 -0.002440610 0.001811562 0.008385993 0.001419020 -0.002172792 -0.002149252 0.006882064 -0.004865090 -0.000692677 -0.004841514 0.002986030 0.007862140 0.000313622 -0.005961642 -0.002723440 -0.001707649 0.002496462 0.004163411 -0.004925548 0.004643033 -0.005151474 0.001252103 -0.003746392 -0.009210259 0.005440052 0.057186073 0.007790804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -739.046654765591 -739.046766633692 -0.000111868101 -739.046766246021 0.000000387670 -739.046902946273 -0.000136700252 -739.046897346967 0.000005599306 -739.046904187163 -0.000006840196 -739.046904214129 -0.000000026966 -739.046904220673 -0.000000006544 -739.046904221271 -0.000000000597 -739.046904221367 -0.000000000096 -739.046904221372 -0.000000000005 -739.046904221 11 7.350566181874e+02 -4.252091314908e+03 1.511230168669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806956 -18.766206 -10.025202 -9.957599 -9.901449 -9.898681 -9.897737 -9.896709 -9.893655 -9.888663 -9.886594 -9.884526 -9.884182 -9.880862 -9.880478 -9.877069 -9.875636 -1.005318 -0.933039 -0.750677 -0.735499 -0.708679 -0.697610 -0.661005 -0.642825 -0.609638 -0.608136 -0.590793 -0.563276 -0.539657 -0.518869 -0.514195 -0.494111 -0.481373 -0.467490 -0.427507 -0.421550 -0.414294 -0.403681 -0.400521 -0.392464 -0.382941 -0.376346 -0.372799 -0.361206 -0.357798 -0.349462 -0.346089 -0.343973 -0.335220 -0.333524 -0.329434 -0.320130 -0.311831 -0.302947 -0.299318 -0.294429 -0.293288 -0.288889 -0.280468 -0.278788 -0.277283 -0.276026 -0.267545 -0.261959 -0.259591 -0.250294 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1.023084 1.031519 1.035831 1.053754 1.064473 1.070179 1.081242 1.084806 1.088925 1.095306 1.106868 1.112146 1.132911 1.136379 1.143873 1.151401 1.159735 1.173681 1.176836 1.188611 1.216616 1.229996 1.249652 1.260476 1.279830 1.296482 1.318561 1.326043 1.353670 1.385084 1.436145 1.500469 1.528875 1.577655 1.726245 22.374209 22.461385 22.503061 22.547707 22.576103 22.611036 22.632592 22.643030 22.651583 22.665973 22.677951 22.684169 22.689870 22.692816 22.700501 41.475494 41.512727 29.115858 29.117742 15.957540 15.958916 15.959818 15.959288 15.956509 15.956679 15.957512 15.958251 15.958876 15.957859 15.958019 15.957499 15.957004 15.957685 15.956994 2.513264 2.819030 1.368404 1.347630 1.369783 1.379793 1.425526 1.431012 1.339504 1.405370 1.609523 1.359739 1.504446 1.242755 1.366414 1.296149 1.302105 1.421871 0.986931 0.986200 1.031779 1.574764 1.678466 1.093111 1.088127 1.161548 1.055182 1.292563 1.160219 1.203849 1.244658 1.050106 1.065044 1.244834 1.104840 1.292508 1.164614 1.269787 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2.979399 2.984265 2.927180 2.731610 2.858012 3.038868 2.963601 3.092644 3.007503 3.063164 2.898223 2.970489 2.660573 2.790980 2.785706 2.725330 2.689150 2.696346 2.753550 2.827772 2.657152 2.623305 2.738754 2.718587 2.750648 2.722414 2.700834 2.704020 2.708829 2.726184 2.704503 2.757715 2.583685 2.641735 2.753350 2.666188 2.706636 2.714993 2.850223 2.809242 2.771466 2.790591 2.864119 2.998451 2.979751 4.952124 5.033429 57.396104 57.419259 57.417274 57.413374 57.412163 57.406778 57.401754 57.397389 57.394624 57.387738 57.382445 57.380379 57.386232 57.384243 57.368851 105.848137 105.848953 7.350566181874D+02 PT3901.100S Sat Jan 6 11:22:26 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.228690 -0.222241 0.056059 -0.456593 -0.477960 -0.456245 -0.016532 -0.418259 -0.459077 -0.377675 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220 221 222 223 224 225 226 227 228 229 230 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80696 -18.76621 -10.02520 -9.95760 -9.90145 -9.89868 -9.89774 -9.89671 -9.89365 -9.88866 -9.88659 -9.88453 -9.88418 -9.88086 -9.88048 -9.87707 -9.87564 -1.00532 -0.93304 -0.75068 -0.73550 -0.70868 -0.69761 -0.66100 -0.64283 -0.60964 -0.60814 -0.59079 -0.56328 -0.53966 -0.51887 -0.51419 -0.49411 -0.48137 -0.46749 -0.42751 -0.42155 -0.41429 -0.40368 -0.40052 -0.39246 -0.38294 -0.37635 -0.37280 -0.36121 -0.35780 -0.34946 -0.34609 -0.34397 -0.33522 -0.33352 -0.32943 -0.32013 -0.31183 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1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13244 0.85926 0.95454 0.89430 1.20746 1.01144 1.18771 0.43803 0.16922 0.39191 1.13256 0.85917 0.97746 0.86105 1.04054 1.25504 1.07310 0.38449 0.42459 0.23704 1.17437 0.81408 0.72149 0.58828 0.85034 0.86534 0.88322 0.00213 0.02017 0.04998 1.17430 0.81417 0.72109 0.65005 0.87226 0.89880 0.88380 0.11189 0.16550 0.15621 1.17427 0.81413 0.72186 0.65233 0.86104 0.91388 0.89251 0.08738 0.18116 0.14529 1.17429 0.81420 0.72004 0.66468 0.89996 0.87802 0.87842 0.14515 0.09843 0.17152 1.17450 0.81389 0.74324 0.60317 0.87911 0.78934 0.85787 0.03786 0.03404 0.09653 1.17431 0.81422 0.72234 0.63289 0.87323 0.88847 0.88875 0.09085 0.15805 0.16630 1.17430 0.81416 0.72628 0.63055 0.86805 0.87393 0.92125 0.06989 0.13173 0.20559 1.17430 0.81425 0.72380 0.61405 0.89680 0.87784 0.88038 0.17016 0.10257 0.13121 1.17434 0.81416 0.72332 0.55051 0.85243 0.88431 0.86843 0.04886 0.05720 0.03842 1.17425 0.81435 0.72374 0.69120 0.88235 0.90936 0.91036 0.16760 0.22233 0.22257 1.17431 0.81427 0.72376 0.61248 0.89597 0.87462 0.87784 0.15246 0.09843 0.12184 1.17425 0.81433 0.72375 0.70108 0.92020 0.92058 0.86436 0.23459 0.23743 0.13999 1.17427 0.81429 0.72465 0.70234 0.89878 0.88377 0.91621 0.20019 0.17114 0.23692 1.17426 0.81436 0.72467 0.68561 0.91392 0.90127 0.88414 0.22654 0.20062 0.17251 1.17467 0.81414 0.81709 0.35217 0.73993 0.82006 0.89874 0.16078 0.12224 0.09996 0.51619 0.29992 0.51558 0.28783 0.51381 0.28005 0.51360 0.26153 0.51224 0.27818 0.51518 0.28392 0.51579 0.28511 0.51184 0.23699 0.51482 0.28059 0.51489 0.29107 0.51183 0.28061 0.51105 0.28859 0.51504 0.28459 0.51505 0.28308 0.51616 0.27119 0.51094 0.27390 0.51077 0.27711 0.51249 0.26732 0.51403 0.29196 0.51407 0.29387 0.51089 0.27671 0.51137 0.24007 0.51012 0.28922 0.51161 0.27415 0.51117 0.27256 0.51011 0.28587 0.51066 0.27647 0.51090 0.28065 0.51143 0.27276 0.50787 0.28824 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.246317 -0.245048 0.030596 -0.448075 -0.443866 -0.444709 -0.029565 -0.409416 -0.415735 -0.385367 -0.011985 -0.718126 -0.345973 -0.730557 -0.722587 -0.697895 0.000217 0.183890 0.196586 0.206143 0.224877 0.209576 0.200901 0.199095 0.251175 0.204585 0.194048 0.207560 0.200357 0.200371 0.201874 0.212647 0.215166 0.212114 0.220185 0.194011 0.192065 0.212396 0.248569 0.200657 0.214240 0.216279 0.204022 0.212872 0.208452 0.215804 0.203891 0.00000 2.01073802e-01 8.27344412e-01 4.00222493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5111 2.1029 1.0173 2.3913 -107.3142 -113.5123 -110.4855 -2.7643 -2.5085 -5.4556 3.1231 -3.0750 -0.0481 -2.7643 -2.5085 -5.4556 -23.9788 -5.4535 13.4237 3.3052 -7.5417 10.1166 -2.8936 -5.8989 26.6204 11.8967 -6905.9056 -2309.3924 -625.0203 23.2748 9.8961 -25.3382 -94.1068 13.4000 -12.5097 -1567.4032 -1272.8964 -461.3339 -50.8521 -46.1056 10.0396 0 -739.0469042 4.222E-9 1.116E-5 2.3219593,-2.2861789,-0.0357804,-2.0552059,-1.8650369,-4.0560879 C01 [X(C15H30O2)] 0.2010738 0.8273444 0.4002225 @ 0.000021673 0.000018184 -0.000004517 -0.000003795 -0.000007516 0.000018026 0.000010161 -0.000009234 0.000032538 0.000001893 0.000001412 0.000003613 0.000010954 0.000028557 -0.000008859 -0.000019733 -0.000000294 -0.000014226 -0.000008305 -0.000003939 0.000013372 -0.000001771 0.000006904 -0.000006201 -0.000012721 -0.000020214 -0.000008263 -0.000011460 0.000006311 0.000011715 0.000027179 -0.000012044 -0.000044634 -0.000000735 0.000011344 -0.000010723 0.000000810 0.000004415 0.000019521 0.000017008 -0.000003302 -0.000031001 -0.000001882 -0.000000667 0.000003722 0.000005995 -0.000000233 0.000004369 -0.000015507 -0.000020919 -0.000021136 -0.000006137 0.000000268 0.000003524 0.000004632 0.000004640 -0.000009569 -0.000001587 -0.000007462 -0.000001961 0.000005391 -0.000003037 0.000011933 -0.000002946 -0.000000815 -0.000000658 -0.000004452 0.000018498 0.000006516 -0.000013200 0.000003507 0.000001429 0.000010671 0.000016081 0.000018874 0.000007796 -0.000008717 -0.000006174 -0.000001489 -0.000004610 -0.000011908 0.000002518 0.000002292 -0.000009157 -0.000001180 -0.000012065 -0.000019657 0.000002928 0.000005504 0.000008842 0.000004677 0.000004470 0.000007869 -0.000008907 -0.000006304 0.000012370 -0.000006180 0.000006155 -0.000002869 -0.000000771 0.000003429 -0.000002962 -0.000000469 0.000003542 -0.000001473 0.000002063 0.000007032 0.000011910 0.000000889 0.000003779 0.000012621 -0.000001416 -0.000011047 -0.000006017 -0.000007261 -0.000015071 0.000005277 -0.000006580 -0.000005369 -0.000004646 -0.000006762 0.000000345 -0.000012642 -0.000000922 -0.000004761 -0.000015719 -0.000006259 -0.000011867 -0.000012066 0.000003633 -0.000000419 0.000016879 0.000004233 0.000000925 0.000016914 0.000005577 0.000003745 0.000018963 0.000001742 0.000008567 0.000006240 212.15929999999992 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,4,5,9,17,11,3,7,2,1/E:(3,4)/CRV:12.3,16.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228735 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,4,5,9,17,11,3,7,2,1/E:(3,4)/CRV:12.3,16.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32317.inp" -scrdir="/scratch/" chk=000228735-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228735 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000027 0.186551 0.025013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.884117e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.7575892296 230 528 230 68 68 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,4,5,9,17,11,3,7,2,1/E:(3,4)/CRV:12.3,16.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352929 0.000000 5.047145 6.143575 0.000000 3.852064 4.871746 1.555844 0.000000 2.447895 3.896816 2.605861 1.547240 0.000000 5.339681 6.162382 1.557276 2.599746 3.148522 0.000000 1.518258 2.865044 3.974723 2.571677 1.539441 4.574118 0.000000 6.360947 7.272943 1.555611 2.540205 3.947678 2.596486 5.105870 0.000000 2.451242 3.929684 4.651751 3.246310 2.592293 5.609156 1.537033 5.548898 0.000000 5.775156 5.990387 2.630202 3.205574 3.855379 1.546847 4.992270 3.193020 6.180158 0.000000 3.040930 3.922827 6.123256 4.644389 3.996476 7.029308 2.614718 6.931319 1.552062 7.428698 0.000000 7.647815 8.639103 2.609934 3.951600 5.201000 3.124141 6.499164 1.544159 6.955547 3.791794 8.388026 0.000000 6.543910 6.550098 3.995251 4.613596 4.949648 2.574168 6.050888 4.613192 7.382214 1.547069 8.581246 4.902924 0.000000 3.777851 3.734727 6.478117 4.926835 4.569428 7.318645 3.156663 7.104254 2.575351 7.409348 1.548300 8.633318 8.561757 0.000000 4.377805 5.447362 6.997664 5.618572 5.123030 8.092469 3.944923 7.651892 2.534019 8.631440 1.547267 9.047474 9.871109 2.546613 0.000000 7.373479 6.895102 5.205017 5.609749 6.010218 3.954976 6.878656 5.600796 8.242852 2.575370 9.282123 5.938109 1.543940 9.022236 10.639936 0.000000 1.382215 1.249339 5.956319 4.748762 3.475305 6.019156 2.488897 7.237368 3.502922 6.147868 3.652888 8.545952 6.716624 3.969056 5.099879 7.307359 0.000000 5.161172 6.624033 1.113739 2.163896 2.797588 2.157455 4.224562 2.161512 4.711491 3.542289 6.251631 2.822437 4.731505 6.849522 6.975948 6.075252 6.235219 0.000000 4.220198 5.375918 2.169433 1.108678 2.182044 3.532692 2.802405 2.670042 2.911611 4.185316 4.279653 4.117300 5.651158 4.612192 5.006289 6.606683 5.229390 2.498071 0.000000 4.109093 4.559601 2.192068 1.109467 2.182631 2.868131 2.800064 2.810272 3.629463 2.893311 4.800447 4.276362 4.319236 4.731946 5.904177 5.047533 4.725027 3.088063 1.773659 0.000000 2.552852 3.660505 2.862580 2.183712 1.106153 2.810270 2.153121 4.313644 3.503948 3.356938 4.757905 5.431293 4.185010 5.217379 6.013677 5.248859 3.273385 3.163266 3.096408 2.530394 0.000000 2.739362 4.654722 2.836001 2.189031 1.108353 3.472121 2.175877 4.220106 2.774852 4.513422 4.255102 5.297223 5.541096 5.135541 5.156082 6.758871 3.979573 2.571397 2.548394 3.101775 1.779502 0.000000 6.315103 7.231103 2.182043 3.538270 4.115696 1.108661 5.597593 2.833052 6.552174 2.171853 8.018008 2.765580 2.790164 8.368945 9.004232 4.227810 7.034482 2.447408 4.337612 3.882863 3.796506 4.242416 0.000000 4.703429 5.658681 2.187681 2.840330 2.795096 1.109056 4.226185 3.540131 5.380003 2.173505 6.781415 4.106135 2.775914 7.204355 7.903265 4.221899 5.364369 2.458764 3.843392 3.232989 2.193508 3.002564 1.763343 0.000000 2.123692 2.349991 4.251868 2.779200 2.181090 4.740298 1.105744 5.220203 2.197286 4.811026 2.848846 6.681184 5.856441 2.803719 4.301038 6.456466 2.498738 4.752142 3.084262 2.549837 2.534659 3.093500 5.828896 4.520192 0.000000 6.559924 7.112546 2.191303 2.782629 4.267562 2.890802 5.254522 1.108898 5.797869 2.909969 7.053986 2.180610 4.356844 6.985385 7.871661 5.073128 7.267710 3.085225 2.997870 2.594775 4.540799 4.784509 3.268627 3.899921 5.132161 0.000000 6.445215 7.490432 2.172320 2.697419 4.120607 3.533049 5.092445 1.109412 5.221543 4.194786 6.551614 2.172529 5.664138 6.765588 7.077848 6.621229 7.419669 2.478054 2.351722 3.081272 4.734270 4.295235 3.823671 4.343945 5.268909 1.771168 0.000000 2.655866 4.607343 4.818234 3.637241 2.809403 5.792784 2.157176 5.807730 1.108868 6.600194 2.187271 7.084363 7.757948 3.525509 2.705116 8.769135 3.910302 4.618558 3.284137 4.277730 3.725899 2.537008 6.631298 5.462285 3.092301 6.245477 5.449505 0.000000 3.411274 4.666618 4.261366 2.883708 2.799231 5.434720 2.152981 4.886969 1.109285 5.993147 2.176871 6.317605 7.338750 2.802413 2.788964 8.182376 4.423407 4.377856 2.226796 3.248600 3.834313 3.039261 6.336061 5.423716 2.565939 5.114063 4.409308 1.781187 0.000000 6.611606 6.762766 2.888270 3.584696 4.566989 2.190132 5.654835 2.864113 6.697593 1.108863 7.928208 3.315510 2.174003 7.796527 9.051213 2.790795 7.012346 3.870160 4.383107 3.161592 4.259768 5.228398 2.531799 3.095968 5.398965 2.320336 3.888113 7.172931 6.340225 0.000000 5.075344 5.022094 2.881108 2.871671 3.404931 2.193032 4.275615 3.552236 5.529714 1.108985 6.646340 4.493483 2.172576 6.497349 7.928986 2.791695 5.315567 3.872014 3.868429 2.278777 2.908018 4.271188 3.097021 2.550688 3.918107 3.128893 4.384170 6.087029 5.399943 1.775469 0.000000 2.655870 3.524253 6.655582 5.211564 4.271225 7.388035 2.827736 7.633258 2.166397 7.787723 1.109483 9.061170 8.797114 2.168611 2.163651 9.497555 3.073667 6.743395 5.025382 5.384989 4.852621 4.470872 8.384155 6.983607 3.124297 7.778432 7.356593 2.526863 3.079579 8.407707 6.985859 0.000000 8.527540 9.445311 3.559670 4.730877 6.092663 4.162220 7.288205 2.196997 7.621647 4.628723 8.989735 1.105693 5.734519 9.145523 9.552899 6.602247 9.420500 3.797523 4.725768 4.949728 6.399978 6.221650 3.822165 5.179509 7.405390 2.547127 2.477763 7.795590 6.869015 3.957194 5.276432 9.746885 0.000000 7.727707 8.983652 2.842196 4.251302 5.306533 3.412927 6.673696 2.199163 7.038108 4.423310 8.528124 1.106815 5.445510 8.961399 9.092002 6.645744 8.738320 2.604112 4.352326 4.815658 5.579059 5.169608 2.903199 4.203227 7.027342 3.107931 2.568948 6.992324 6.453604 4.157710 5.152015 9.160935 1.786766 0.000000 7.916060 8.748437 2.942619 4.367875 5.511097 2.871573 6.871900 2.208289 7.533286 3.317088 8.969235 1.105129 4.166767 9.161640 9.762231 5.168477 8.700529 3.287115 4.770538 4.563277 5.521721 5.682794 2.280111 3.880502 6.986361 2.529870 3.105503 7.697460 6.993348 2.791777 4.206334 9.566026 1.781966 1.785975 0.000000 6.006595 6.052103 4.263004 4.726661 4.704673 2.799125 5.760453 5.187921 7.175110 2.179124 8.343333 5.574225 1.109284 8.428472 9.679223 2.182471 6.109728 4.859087 5.821329 4.543495 3.774805 5.233092 3.116186 2.540868 5.648134 5.068444 6.182114 7.480805 7.295988 3.088921 2.525040 8.425314 6.504172 5.966413 4.919599 0.000000 7.350147 7.559860 4.267632 5.191534 5.602904 2.795079 6.847124 4.744519 8.109923 2.179786 9.397452 4.677240 1.109411 9.468137 10.619013 2.182942 7.631677 4.856283 6.176379 5.046232 4.891573 6.038370 2.551843 3.084653 6.761234 4.615831 5.842181 8.387958 8.017948 2.530241 3.088473 9.637589 5.489606 5.131554 3.781933 1.774799 0.000000 4.579903 4.307561 7.583159 6.032298 5.637022 8.412473 4.179242 8.181054 3.532839 8.460654 2.195356 9.712182 9.575538 1.105752 2.750073 9.964253 4.590819 7.942789 5.692648 5.811877 6.248105 6.164021 9.468418 8.276683 3.822112 8.034689 7.808330 4.360242 3.797051 8.840493 7.517235 2.538782 10.193083 10.043748 10.250687 9.420217 10.508518 0.000000 3.399145 2.800849 6.268174 4.723612 4.297365 6.901085 2.885608 6.980217 2.883596 6.824836 2.214783 8.510575 7.861797 1.104671 3.520257 8.216881 3.293579 6.756483 4.651873 4.366235 4.740494 5.030880 7.989656 6.746866 2.230640 6.766067 6.809980 3.901214 3.226659 7.266967 5.839408 2.505647 9.080105 8.909543 8.915558 7.692876 8.827530 1.781204 0.000000 4.454543 4.475948 6.192443 4.683675 4.680848 7.167260 3.489963 6.588939 2.818757 7.225932 2.199611 8.118155 8.493310 1.107865 2.846490 8.929641 4.784583 6.620826 4.210481 4.423562 5.428688 5.283485 8.184274 7.219822 3.077876 6.410789 6.156026 3.812716 2.590609 7.463046 6.355404 3.097753 8.519254 8.505423 8.708092 8.501857 9.361205 1.786708 1.793522 0.000000 4.455545 5.911643 7.097746 5.843121 5.212714 8.195570 4.202662 7.841276 2.773303 8.908601 2.206753 9.145608 10.117927 3.519203 1.106215 11.014238 5.340900 6.904376 5.237800 6.311134 6.110857 5.011168 9.037768 7.926929 4.797444 8.204943 7.259166 2.478144 3.144072 9.386532 8.297986 2.519087 9.697743 9.056452 9.880086 9.864849 10.796915 3.774759 4.385650 3.862023 0.000000 5.059578 5.826091 8.036403 6.614355 6.086992 9.089821 4.792437 8.675321 3.506808 9.544556 2.200485 10.096190 10.751145 2.789129 1.105621 11.438428 5.564089 8.056602 6.031261 6.805643 6.912226 6.173358 10.031380 8.881128 5.016241 8.831058 8.101913 3.728792 3.807487 9.965929 8.778524 2.514301 10.579655 10.173571 10.800077 10.537309 11.546381 2.532922 3.784767 3.203601 1.788539 0.000000 5.025865 6.056960 6.804772 5.480406 5.289377 8.037458 4.280457 7.245465 2.810398 8.570187 2.199675 8.622688 9.911375 2.817010 1.107659 10.669387 5.820120 6.807110 4.699199 5.747603 6.273387 5.351028 8.910749 7.995798 4.565303 7.447004 6.554409 3.067911 2.608653 8.862075 7.912453 3.095264 9.017629 8.697338 9.412443 9.840019 10.619989 3.102568 3.858216 2.667664 1.789402 1.786638 0.000000 6.863463 6.093347 5.370093 5.461017 5.762580 4.280947 6.407090 5.847705 7.797307 2.841608 8.697100 6.439698 2.197604 8.318006 10.107556 1.106458 6.642913 6.304511 6.445698 4.759437 5.002471 6.628604 4.796749 4.455416 5.851707 5.237949 6.777641 8.418929 7.790842 3.153470 2.604351 8.877766 7.101834 7.180672 5.807974 2.547192 3.108743 9.203506 7.445869 8.271550 10.555117 10.835431 10.179429 0.000000 8.070947 7.599454 5.371827 5.867922 6.519217 4.277198 7.402989 5.453014 8.667949 2.840074 9.716253 5.674098 2.197786 9.372982 11.013510 1.106613 8.071491 6.300924 6.767236 5.241210 5.894744 7.283662 4.448242 4.788009 6.935795 4.795089 6.464258 9.237191 8.471979 2.601684 3.153985 10.040045 6.177693 6.497826 4.874143 3.108596 2.549761 10.318069 8.616839 9.154271 11.433878 11.822137 10.936745 1.785613 0.000000 8.078459 7.535873 6.137400 6.594151 6.864761 4.773340 7.734370 6.590183 9.150326 3.539865 10.174082 6.802264 2.204985 9.939665 11.564640 1.105558 7.924445 6.928151 7.621912 6.084927 6.011328 7.558427 4.914802 4.903937 7.338887 6.119074 7.637123 9.636217 9.160692 3.807805 3.808638 10.311232 7.476787 7.444920 5.947534 2.532538 2.531345 10.859200 9.092000 9.911301 11.909822 12.349137 11.649142 1.787246 1.787522 0.000000 2.023094 2.092020 6.760938 5.660824 4.268514 6.718729 3.418841 8.124953 4.299693 6.918799 4.355676 9.363680 7.330677 4.825609 5.672888 7.948931 1.107226 6.933100 6.159747 5.728730 3.969739 4.578067 7.669694 5.936542 3.584256 8.221787 8.332038 4.496496 5.306319 7.853697 6.157416 3.564924 10.285586 9.478037 9.482314 6.596897 8.201888 5.313155 4.224917 5.728321 5.770508 6.052486 6.510750 7.312667 8.795334 8.457169 0.000000 C15H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,4,5,9,17,11,3,7,2,1/E:(3,4)/CRV:12.3,16.1/rA:47OO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5360098 0.1936726 0.1570115 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= 13203 NPrTT= 64708 LenC2= 11583 LenP2D= 35964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.30D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 225 226 226 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.540231078420 -738.716246311841 -0.176015233420 -738.825100451934 -0.108854140093 -737.821575186202 1.003525265732 -738.945069034118 -1.123493847916 -739.030294011279 -0.085224977161 -739.045945061811 -0.015651050532 -739.046685237383 -0.000740175572 -739.046753978216 -0.000068740833 -739.046902656618 -0.000148678402 -739.046902697626 -0.000000041008 -739.046902695646 0.000000001980 -739.046903552896 -0.000000857250 -739.046903700589 -0.000000147693 -739.046903704236 -0.000000003647 -739.046903704399 -0.000000000163 -739.046903704443 -0.000000000044 -739.046903704 17 7.350566121898e+02 -4.252091233692e+03 1.511230128568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206471. IVT= 180496 IEndB= 180496 NGot= 939524096 MDV= 586480706 LenX= 586480706 LenY= 586427365 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= 26565 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359039505. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.63D+02 4.75D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 3.59D+01 1.51D+00. 141 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.22D-01 2.90D-02. 141 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.10D-05 3.66D-04. 52 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.00D-09 2.92D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.37D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 619 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.940 -1.933 176.764 0.240 1.730 145.399 245.450 -6.905 274.803 4.197 13.934 266.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3658.700S Sat Jan 6 11:37:58 2018 -18.80695 -18.76621 -10.02520 -9.95760 -9.90145 -9.89868 -9.89774 -9.89671 -9.89365 -9.88867 -9.88659 -9.88453 -9.88418 -9.88086 -9.88048 -9.87707 -9.87564 -1.00532 -0.93304 -0.75068 -0.73550 -0.70868 -0.69761 -0.66100 -0.64282 -0.60964 -0.60814 -0.59079 -0.56328 -0.53966 -0.51887 -0.51419 -0.49411 -0.48137 -0.46749 -0.42751 -0.42155 -0.41430 -0.40368 -0.40052 -0.39246 -0.38294 -0.37635 -0.37280 -0.36121 -0.35780 -0.34946 -0.34609 -0.34397 -0.33522 -0.33352 -0.32943 -0.32013 -0.31183 -0.30295 -0.29932 -0.29443 -0.29329 -0.28889 -0.28047 -0.27879 -0.27728 -0.27603 -0.26754 -0.26196 -0.25959 -0.25029 -0.23267 -0.05223 0.05157 0.06999 0.08055 0.08552 0.08920 0.09055 0.09984 0.10904 0.11147 0.11560 0.11907 0.12256 0.12886 0.13654 0.14012 0.14156 0.14324 0.14969 0.15209 0.15839 0.16007 0.16463 0.16758 0.17411 0.17778 0.17988 0.18324 0.18536 0.18723 0.18914 0.19517 0.19791 0.19991 0.21047 0.21296 0.21569 0.21923 0.22434 0.22888 0.22956 0.23568 0.24684 0.25021 0.25312 0.26211 0.26577 0.27267 0.27438 0.28099 0.28221 0.29010 0.29772 0.30587 0.31118 0.32175 0.32809 0.33599 0.34019 0.34033 0.35052 0.35360 0.35547 0.36410 0.36974 0.38691 0.39374 0.40131 0.40993 0.41953 0.43236 0.43604 0.44312 0.45596 0.46377 0.47052 0.47350 0.49024 0.49431 0.49485 0.50058 0.50701 0.52499 0.53755 0.55977 0.56023 0.60230 0.61205 0.62579 0.67073 0.68277 0.69681 0.70911 0.72640 0.76025 0.76936 0.80147 0.83441 0.86358 0.88011 0.88105 0.90423 0.92190 0.92545 0.93824 0.96393 0.97412 0.98163 0.99326 1.00916 1.02308 1.03152 1.03583 1.05376 1.06447 1.07018 1.08124 1.08481 1.08893 1.09531 1.10687 1.11215 1.13291 1.13638 1.14387 1.15140 1.15973 1.17368 1.17684 1.18861 1.21662 1.23000 1.24965 1.26047 1.27983 1.29648 1.31856 1.32604 1.35367 1.38508 1.43615 1.50047 1.52887 1.57765 1.72624 22.37421 22.46139 22.50306 22.54771 22.57610 22.61104 22.63259 22.64303 22.65158 22.66597 22.67795 22.68417 22.68987 22.69282 22.70050 41.47550 41.51273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.246307 -0.245049 0.030434 -0.448025 -0.443811 -0.444591 -0.029595 -0.409446 -0.415755 -0.385358 -0.012016 -0.718082 -0.345979 -0.730539 -0.722586 -0.697866 0.000197 0.183923 0.196579 0.206138 0.224863 0.209564 0.200876 0.199078 0.251189 0.204601 0.194055 0.207563 0.200369 0.200368 0.201855 0.212661 0.215161 0.212104 0.220179 0.194011 0.192065 0.212394 0.248570 0.200655 0.214242 0.216280 0.204023 0.212865 0.208442 0.215798 0.203899 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 O O C C C C C C C C C C C C C C C -0.246307 -0.245049 0.214358 -0.045308 -0.009383 -0.044637 0.221594 -0.010790 -0.007822 0.016866 0.200645 -0.070638 0.040097 -0.068921 -0.088041 -0.060762 0.204097 0.00000 2.09899300e-01 -8.29207836e-01 -3.91883368e-01 1.83940319e+02 -1.93277912e+00 1.76764313e+02 2.39930916e-01 1.73034298e+00 1.45399274e+02 0.0004 0.0006 0.0008 4.4882 6.5133 10.0938 12.3638 23.2798 27.0461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4564 18.9689 24.9120 35.9546 50.5859 60.2443 64.0896 80.7481 97.4899 112.1908 138.3999 159.6311 176.4045 188.1048 200.6340 216.3419 220.5011 237.1578 241.9535 246.2531 273.4346 309.4356 328.8770 332.7634 371.2059 387.8603 406.3420 431.3135 462.5738 482.2679 536.8494 547.0338 713.5202 726.1348 747.1214 755.4186 775.7896 783.5135 814.0922 833.2729 890.9319 893.5206 907.8627 920.0393 923.5420 946.8660 958.8489 963.1345 977.5211 996.2352 1018.2663 1027.2735 1047.3018 1056.8637 1068.2527 1078.7835 1090.3677 1095.2834 1100.6147 1146.1531 1149.0804 1161.0364 1164.4475 1177.1737 1186.1887 1221.7982 1236.7919 1242.7076 1262.9853 1265.1225 1279.8326 1282.0545 1289.4960 1293.9394 1298.0753 1321.0893 1329.4513 1331.7840 1334.3389 1344.2494 1345.2247 1349.1754 1358.7138 1365.1946 1367.5446 1382.9573 1388.3536 1389.5030 1400.7947 1444.5286 1462.5812 1466.4080 1469.2370 1469.3295 1472.6360 1474.5953 1475.4422 1476.9955 1480.8177 1484.1254 1484.8463 1486.3810 1497.0916 1498.0071 1612.7966 2932.2218 2960.1769 2964.0735 2964.9767 2966.3267 2967.1478 2969.4472 2971.1158 2972.4832 2974.4021 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