Gaussian 09 GINC-KIMIK2027 CBGUSER 000232144 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:8,7,11,5,12,6,9,10,13,14,4,3,1,2/E:(7,8)(9,10)(13,14)/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3;s3;s8;s4s11;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24910.inp" -scrdir="/scratch/" chk=000232144.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 000232144 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 13 37 14 38 6 9 10 12 35 36 6 7 15 16 17 18 8 19 20 11 21 22 13 23 24 14 25 26 12 27 28 29 30 31 32 33 34 1.4445 0.9737 1.4446 0.9737 1.5002 1.4958 1.4947 1.4939 1.0152 1.0154 1.5385 1.533 1.1076 1.1084 1.1125 1.1108 1.5349 1.1072 1.1076 1.5331 1.1072 1.1077 1.5374 1.1114 1.1122 1.5372 1.1111 1.1135 1.5373 1.1096 1.1065 1.1137 1.1113 1.1033 1.1028 1.1033 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 9 12 12 35 6 6 6 7 7 15 3 3 3 5 5 17 5 5 5 8 8 19 7 7 7 11 11 21 3 3 3 13 13 23 3 3 3 14 14 25 8 8 8 12 12 27 4 4 4 11 11 29 1 1 1 9 9 31 2 2 2 10 10 33 1 2 3 3 3 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 37 38 9 10 10 35 36 36 7 15 16 15 16 16 5 17 18 17 18 18 8 19 20 19 20 20 11 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 110.162 110.1243 111.4522 111.926 111.6453 110.7427 110.2385 106.9393 111.0405 110.1721 109.3976 110.2618 110.4803 105.3361 109.0481 108.683 112.8542 109.3083 110.4849 106.3735 111.2578 110.0527 110.0251 109.8303 109.7202 105.8111 111.2898 109.8464 109.756 110.0664 109.8981 105.84 107.3277 114.2242 111.2122 109.6984 108.8904 105.4085 107.5517 114.2728 110.7326 109.84 108.7337 105.6149 111.1894 110.3218 110.2076 109.1922 110.2205 105.5559 109.5347 107.3561 113.2193 109.8212 110.0955 106.7101 103.5775 108.8794 109.6147 112.6218 112.0751 109.8416 103.5384 109.4239 109.0466 111.9967 112.6495 109.945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 38 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 35 35 35 36 36 36 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 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 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 12 12 12 12 12 12 12 12 12 9 31 32 10 33 34 5 17 18 5 17 18 13 23 24 13 23 24 14 25 26 14 25 26 11 29 30 11 29 30 3 17 18 3 17 18 3 17 18 8 19 20 8 19 20 8 19 20 11 21 22 11 21 22 11 21 22 12 27 28 12 27 28 12 27 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 4 29 30 4 29 30 4 29 30 -174.311 65.6364 -54.5416 -177.9229 -58.3575 61.9335 -157.0868 -38.0079 79.7316 77.0829 -163.8382 -46.0987 90.0296 -31.8112 -150.965 -143.9851 94.174 -24.9797 -147.0932 90.6905 -28.4144 87.1823 -35.034 -154.1389 58.317 177.5163 -64.9755 176.4607 -64.3399 53.1682 176.544 57.8552 -58.8724 -61.0024 -179.6912 63.5812 54.3432 -64.3456 178.9268 179.8729 57.9016 -58.314 57.4713 -64.5001 179.2844 -58.5577 179.471 63.2555 179.7856 -58.0643 57.9101 -58.1141 64.036 -179.9896 57.7955 179.9456 -64.08 -179.9963 -58.6945 57.4765 57.981 179.2828 -64.5462 -58.2032 63.0985 179.2695 -178.0169 -60.5482 63.9093 -53.3898 64.0789 -171.4636 61.4948 178.9635 -56.579 179.6995 61.9128 -62.6427 -55.377 -173.1638 62.2807 59.7439 -58.0429 177.4016 176.0671 58.3991 -58.8152 54.1066 -63.5614 179.2243 -61.4131 -179.0811 63.7046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7517 LenP2D= 23911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.58D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00250 0.00274 0.00275 0.00295 0.00307 0.00321 0.00328 0.00358 0.00431 0.00494 0.00704 0.01102 0.01443 0.02105 0.03438 0.03441 0.03444 0.03462 0.04141 0.04149 0.04205 0.04519 0.04776 0.04780 0.04781 0.04802 0.05391 0.05417 0.05425 0.05459 0.05496 0.05576 0.05899 0.06171 0.08375 0.08392 0.08404 0.08490 0.08948 0.09033 0.09158 0.09500 0.10781 0.11101 0.12204 0.12242 0.12260 0.12271 0.12596 0.12651 0.12804 0.12908 0.13413 0.13454 0.15819 0.16001 0.16011 0.16405 0.19004 0.19877 0.21324 0.21897 0.21902 0.21908 0.21947 0.21967 0.22070 0.22917 0.23299 0.24649 0.28466 0.28759 0.28799 0.28856 0.29038 0.29173 0.29388 0.30749 0.32213 0.32277 0.32323 0.32364 0.32409 0.32472 0.32510 0.32600 0.32659 0.32763 0.32793 0.32845 0.32853 0.32888 0.32897 0.32965 0.33132 0.33314 0.33319 0.33366 0.33373 0.33753 0.34583 0.38984 0.42462 0.45124 0.45424 0.52624 0.52833 RFO step: Lambda=-9.52246565D-08. 1 2 3 0.00101945 0.00000118 0.00000000 0.00000102 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.78611 1.86985 2.78639 1.86983 2.80522 2.80126 2.79998 2.79306 1.93810 1.93644 2.91638 2.92013 2.09598 2.09348 2.09236 2.11589 2.92035 2.09846 2.09818 2.91880 2.09845 2.09795 2.90093 2.10606 2.08822 2.90011 2.10588 2.08687 2.91412 2.09231 2.10039 2.09316 2.11521 2.09981 2.09699 2.09640 2.10031 1.91100 1.91060 1.98867 1.99525 1.99041 1.98194 1.99854 1.94994 1.96693 1.91536 1.89153 1.90595 1.92397 1.85685 1.97421 1.88285 1.94564 1.89396 1.90827 1.85416 1.97316 1.91108 1.91106 1.90550 1.90554 1.85366 1.97445 1.90519 1.90564 1.91210 1.90828 1.85432 1.93935 1.96364 1.91026 1.89818 1.88720 1.86217 1.93892 1.96453 1.90985 1.89718 1.88702 1.86333 1.97330 1.92694 1.90590 1.88999 1.90476 1.85937 1.93341 1.88350 1.98838 1.90072 1.89407 1.86084 1.85653 1.93558 1.94776 1.92397 1.90758 1.89238 1.85617 1.94763 1.93507 1.90739 1.92265 1.89477 -3.12100 1.07002 -1.04185 -3.13627 -1.05766 1.05683 -2.61333 -0.51836 1.51094 1.33780 -2.85042 -0.82111 1.49772 -0.63543 -2.70244 -2.45114 1.69890 -0.36811 -2.47318 1.67784 -0.39091 1.47876 -0.65341 -2.72216 1.04048 3.11973 -1.10080 -2.97413 -0.89488 1.16778 -3.12375 1.07083 -0.94444 -0.99566 -3.08426 1.18365 1.02531 -1.06329 -3.07856 -3.13563 1.01886 -1.00691 1.01415 -1.11454 -3.14031 -1.01987 3.13462 1.10885 3.13540 -1.01402 1.00621 -1.01597 1.11780 3.13802 1.00359 3.13735 -1.12561 3.12774 -1.03513 1.00363 0.99784 3.11815 -1.12627 -1.02772 1.09259 3.13135 -3.09840 -0.99872 1.07955 -0.92772 1.17196 -3.03295 1.08803 -3.09548 -1.01720 -3.10326 1.07517 -1.00513 -0.93245 -3.03720 1.16569 1.08405 -1.02071 -3.10100 3.13938 1.07054 -0.94867 0.99836 -1.07047 -3.08968 -1.01905 -3.08789 1.17608 0.00000 0.00004 0.00000 0.00004 -0.00008 -0.00003 -0.00006 0.00004 0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00010 -0.00010 0.00009 -0.00017 -0.00010 -0.00016 0.00028 0.00013 0.00013 -0.00007 -0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00005 0.00004 0.00002 -0.00028 -0.00030 0.00010 0.00024 0.00026 -0.00058 -0.00050 -0.00047 -0.00014 0.00019 -0.00001 -0.00014 0.00000 0.00012 0.00011 -0.00008 0.00002 -0.00009 0.00000 0.00003 -0.00008 -0.00001 0.00007 0.00000 0.00002 -0.00001 -0.00010 0.00001 0.00003 -0.00001 0.00005 0.00003 -0.00011 -0.00010 -0.00008 0.00010 0.00007 0.00014 -0.00021 -0.00011 -0.00002 0.00008 0.00013 0.00015 0.00005 -0.00006 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-0.00026 -0.00035 -0.00039 -0.00033 -0.00030 -0.00035 -0.00029 0.00002 -0.00001 0.00001 0.00007 0.00005 0.00007 -0.00001 -0.00003 -0.00001 -0.00055 -0.00032 -0.00042 -0.00050 -0.00027 -0.00036 -0.00038 -0.00015 -0.00025 -0.00017 -0.00012 0.00002 -0.00010 -0.00004 0.00009 0.00007 0.00013 0.00026 0.00014 0.00030 0.00001 0.00018 0.00033 0.00005 0.00008 0.00024 -0.00005 2.78608 1.86994 2.78635 1.86993 2.80487 2.80110 2.79973 2.79341 1.93827 1.93661 2.91632 2.92021 2.09597 2.09347 2.09237 2.11600 2.92034 2.09846 2.09818 2.91885 2.09844 2.09794 2.90089 2.10607 2.08822 2.90012 2.10589 2.08685 2.91409 2.09228 2.10041 2.09313 2.11516 2.09984 2.09703 2.09644 2.10034 1.91080 1.91037 1.98886 1.99546 1.99063 1.98127 1.99802 1.94937 1.96672 1.91559 1.89161 1.90582 1.92392 1.85696 1.97444 1.88294 1.94567 1.89384 1.90810 1.85407 1.97313 1.91103 1.91110 1.90553 1.90554 1.85368 1.97433 1.90520 1.90566 1.91212 1.90832 1.85436 1.93941 1.96360 1.91012 1.89826 1.88716 1.86225 1.93888 1.96457 1.90963 1.89724 1.88710 1.86341 1.97343 1.92687 1.90579 1.88994 1.90476 1.85947 1.93306 1.88352 1.98840 1.90076 1.89419 1.86101 1.85658 1.93569 1.94764 1.92407 1.90756 1.89226 1.85629 1.94752 1.93516 1.90740 1.92269 1.89465 -3.12477 1.06602 -1.04569 -3.13810 -1.05946 1.05485 -2.61345 -0.51842 1.51085 1.33692 -2.85124 -0.82197 1.49803 -0.63524 -2.70224 -2.45007 1.69985 -0.36716 -2.47212 1.67882 -0.38992 1.47908 -0.65317 -2.72190 1.03972 3.11883 -1.10146 -2.97684 -0.89773 1.16516 -3.12367 1.07074 -0.94427 -0.99572 -3.08450 1.18367 1.02555 -1.06323 -3.07824 -3.13621 1.01831 -1.00749 1.01351 -1.11515 -3.14095 -1.02054 3.13398 1.10818 3.13513 -1.01434 1.00594 -1.01631 1.11741 3.13769 1.00328 3.13700 -1.12590 3.12776 -1.03514 1.00365 0.99792 3.11820 -1.12620 -1.02773 1.09255 3.13134 -3.09895 -0.99904 1.07913 -0.92822 1.17169 -3.03332 1.08764 -3.09563 -1.01745 -3.10343 1.07505 -1.00511 -0.93254 -3.03724 1.16578 1.08412 -1.02058 -3.10074 3.13952 1.07084 -0.94866 0.99854 -1.07014 -3.08963 -1.01897 -3.08765 1.17604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.004216 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.254441e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 13 37 14 38 6 9 10 12 35 36 6 7 15 16 17 18 8 19 20 11 21 22 13 23 24 14 25 26 12 27 28 29 30 31 32 33 34 1.4743 0.9895 1.4745 0.9895 1.4845 1.4824 1.4817 1.478 1.0256 1.0247 1.5433 1.5453 1.1091 1.1078 1.1072 1.1197 1.5454 1.1105 1.1103 1.5446 1.1105 1.1102 1.5351 1.1145 1.105 1.5347 1.1144 1.1043 1.5421 1.1072 1.1115 1.1077 1.1193 1.1112 1.1097 1.1094 1.1114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 6 6 9 12 12 35 6 6 6 7 7 15 3 3 3 5 5 17 5 5 5 8 8 19 7 7 7 11 11 21 3 3 3 13 13 23 3 3 3 14 14 25 8 8 8 12 12 27 4 4 4 11 11 29 1 1 1 9 9 31 2 2 2 10 10 33 1 2 3 3 3 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 37 38 9 10 10 35 36 36 7 15 16 15 16 16 5 17 18 17 18 18 8 19 20 19 20 20 11 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 109.4921 109.4696 113.9426 114.3192 114.0418 113.5566 114.5082 111.7232 112.697 109.7422 108.3768 109.2031 110.2352 106.3897 113.1142 107.8793 111.4768 108.5157 109.3357 106.2353 113.0539 109.497 109.4955 109.1774 109.1797 106.2067 113.1275 109.1591 109.1852 109.5552 109.3362 106.2449 111.1164 112.5081 109.4501 108.7579 108.1289 106.6944 111.092 112.5591 109.4264 108.7004 108.1183 106.7608 113.0619 110.4055 109.2003 108.2883 109.1348 106.5341 110.7762 107.9166 113.9259 108.9034 108.5224 106.6181 106.3716 110.9003 111.5987 110.2353 109.2963 108.4253 106.3507 111.591 110.8716 109.2856 110.1599 108.5626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 38 38 38 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 35 35 35 36 36 36 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 8 8 8 27 27 27 28 28 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 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 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 12 12 12 12 12 12 12 12 9 31 32 10 33 34 5 17 18 5 17 18 13 23 24 13 23 24 14 25 26 14 25 26 11 29 30 11 29 30 3 17 18 3 17 18 3 17 18 8 19 20 8 19 20 8 19 20 11 21 22 11 21 22 11 21 22 12 27 28 12 27 28 12 27 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 4 29 30 4 29 30 4 29 -178.8199 61.3079 -59.6937 -179.6953 -60.5993 60.5521 -149.7328 -29.7001 86.5705 76.6504 -163.3169 -47.0463 85.8129 -36.4072 -154.8386 -140.4399 97.34 -21.0914 -141.7028 96.133 -22.3977 84.7267 -37.4374 -155.9681 59.6151 178.7472 -63.0711 -170.405 -51.2729 66.9088 -178.9778 61.3541 -54.1125 -57.047 -176.7152 67.8183 58.7462 -60.922 -176.3885 -179.6585 58.3764 -57.6914 58.1067 -63.8585 -179.9263 -58.4345 179.6004 63.5325 179.6452 -58.099 57.6513 -58.2106 64.0452 179.7956 57.5012 179.757 -64.4926 179.2066 -59.3086 57.5039 57.1723 178.6571 -64.5304 -58.8841 62.6006 179.4131 -177.5253 -57.2224 61.8539 -53.1547 67.1482 -173.7755 62.3393 -177.3578 -58.2814 -177.8038 61.6027 -57.5897 -53.4252 -174.0188 66.7889 62.1114 -58.4821 -177.6744 179.873 61.3374 -54.3549 57.202 -61.3335 -177.0258 -58.3875 -176.923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 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4.471619 4.831777 1.484456 7.635342 1.543282 0.000000 6.687810 6.533154 3.898620 5.064389 1.545265 2.570980 0.000000 7.952702 7.254089 5.104436 3.872140 2.578048 3.954514 1.545382 0.000000 2.409591 4.465711 1.482362 10.050329 3.797115 2.487374 5.010072 6.324822 0.000000 4.822890 2.409026 1.481685 9.411279 3.200834 2.492106 4.570142 5.624195 2.486448 0.000000 9.094588 8.687552 6.443588 2.485873 3.959864 5.149506 2.578558 1.544564 7.571466 6.995934 0.000000 10.388203 9.586427 7.679152 1.478025 5.152870 6.492188 3.957130 2.574833 8.879242 8.138056 1.542085 0.000000 1.474346 5.494494 2.488688 10.254636 4.272331 3.250511 5.423659 6.614604 1.535106 3.719422 7.844074 9.085004 0.000000 5.187642 1.474494 2.487409 10.249336 4.122064 3.730665 5.614908 6.429353 3.238054 1.534671 7.907932 8.881825 4.109003 0.000000 6.284247 4.474884 2.767073 6.592997 1.109147 2.183651 2.178423 2.805662 4.214716 2.899079 4.248095 5.267956 4.885369 3.675731 0.000000 5.430876 5.384859 2.758063 6.612315 1.107821 2.164946 2.190731 2.823846 3.902275 3.612613 4.263118 5.291262 3.998846 4.201506 1.775077 0.000000 3.970093 5.765916 2.106845 7.724672 2.166325 1.107229 2.811656 4.242059 2.520125 3.403884 5.276816 6.676293 2.884985 4.556660 3.087324 2.484139 0.000000 5.081043 5.005547 2.162033 7.682372 2.186250 1.119682 2.772033 4.226203 2.997022 2.695254 5.237771 6.646776 4.045882 4.158562 2.571236 3.092089 1.781254 0.000000 7.110733 6.609150 4.183426 5.180498 2.183203 2.804810 1.110456 2.179165 5.270730 4.646493 2.807573 4.240777 5.930955 5.861886 2.535414 3.104505 3.161029 2.541653 0.000000 6.383749 7.268114 4.190039 5.179969 2.183075 2.799334 1.110310 2.179086 5.039052 5.134228 2.801984 4.245308 5.238829 6.217483 3.096201 2.547836 2.584139 3.075295 1.775991 0.000000 8.417003 6.789378 5.225766 4.169434 2.805455 4.244175 2.178924 1.110450 6.582256 5.455820 2.183337 2.801851 7.024768 6.150361 2.575401 3.145325 4.777527 4.436160 2.532023 3.094154 0.000000 7.810068 7.427787 5.227836 4.172953 2.802243 4.238655 2.179066 1.110185 6.395550 5.873223 2.180306 2.811717 6.448068 6.485408 3.125115 2.592448 4.415952 4.761295 3.094268 2.535289 1.776330 0.000000 2.579936 5.200566 2.168943 10.103147 4.139762 2.638096 5.097656 6.543947 1.114477 3.091988 7.636737 9.042195 2.167699 4.124449 4.658308 4.434559 2.456631 2.813190 5.190696 5.005229 6.882094 6.741691 0.000000 2.643745 3.981878 2.123539 10.988466 4.634426 3.391381 5.938080 7.206565 1.105041 2.511512 8.506772 9.778912 2.152516 2.921176 4.854004 4.740907 3.591740 3.769610 6.141727 6.068309 7.347691 7.283345 1.780655 0.000000 4.925837 2.580448 2.168900 10.148882 4.063192 3.088608 5.287202 6.453408 2.644828 1.114382 7.731452 8.943070 4.092960 2.166499 3.807948 4.595804 3.896043 2.961466 5.179201 5.796297 6.293487 6.807499 2.966073 2.400441 0.000000 5.767335 2.640627 2.122109 8.645017 2.818161 2.522411 4.039778 4.960659 3.392544 1.104324 6.298115 7.380839 4.576680 2.151471 2.220457 3.434702 3.600138 2.527425 4.000064 4.791195 4.644880 5.337996 3.856983 3.578178 1.780774 0.000000 8.896359 9.270646 6.647119 2.695822 4.271007 5.293114 2.833816 2.191825 7.615199 7.398831 1.107201 2.162286 7.739314 8.364786 4.802330 4.473736 5.186174 5.432919 3.160405 2.602866 3.105397 2.540756 7.602539 8.622134 8.112231 6.825763 0.000000 9.402670 8.745424 6.615606 2.720180 4.246582 5.264694 2.802571 2.179503 7.740613 7.043816 1.111477 2.176481 8.196793 8.084444 4.441589 4.794700 5.463551 5.113638 2.572856 3.117788 2.541375 3.096136 7.691999 8.645087 7.655047 6.271746 1.778120 0.000000 10.296212 9.758901 7.788351 2.102074 5.293556 6.689873 4.259289 2.822949 8.952407 8.344371 2.170637 1.107650 8.984363 8.959959 5.477150 5.197748 6.802158 7.017893 4.787945 4.442320 3.157437 2.605462 9.204344 9.861547 9.232315 7.673151 2.490288 3.087033 0.000000 10.704779 9.191560 7.715776 2.186167 5.227000 6.633683 4.212301 2.766160 9.021460 7.977864 2.174300 1.119322 9.342695 8.631682 5.103103 5.420824 6.992517 6.749920 4.409834 4.752862 2.527830 3.089036 9.252161 9.838808 8.787299 7.129541 3.082310 2.547272 1.785756 0.000000 2.139456 6.146529 2.730880 9.425238 3.833052 2.979738 4.776142 5.937093 2.184314 4.160878 7.069236 8.313062 1.111173 4.721705 4.642256 3.480926 2.326241 3.859745 5.377448 4.425705 6.488007 5.721471 2.556271 3.082174 4.659573 4.823013 6.858952 7.481713 8.175957 8.672088 0.000000 2.146986 5.177094 2.752468 10.487320 4.471865 3.734745 5.768065 6.781110 2.171122 3.783258 8.115577 9.233247 1.109677 3.756362 4.942674 4.000724 3.571797 4.648149 6.384464 5.700079 7.098937 6.486311 3.084869 2.467018 4.317617 4.654005 8.086231 8.559782 9.043097 9.419661 1.801538 0.000000 5.528302 2.146780 2.748885 9.693599 3.799635 3.800275 5.304629 5.904271 3.715637 2.170370 7.430590 8.276575 4.287090 1.109365 3.302082 3.664311 4.609671 4.417638 5.716065 5.943203 5.594830 5.821147 4.685425 3.628450 3.083725 2.467129 7.914203 7.729965 8.256995 8.005229 4.728388 3.762958 0.000000 4.522974 2.139429 2.731403 11.058778 4.775116 4.169511 6.296233 7.197006 2.963258 2.183165 8.676995 9.695640 3.641844 1.111437 4.526988 4.721533 4.795736 4.681070 6.604649 6.753498 7.032523 7.167748 3.927853 2.383248 2.551538 3.080785 9.033027 8.901616 9.709744 9.523020 4.450865 3.185548 1.803054 0.000000 11.761312 11.037497 9.083404 1.025599 6.628102 7.757201 5.219758 4.188778 10.218522 9.498317 2.742308 2.109041 10.552843 10.429958 6.761707 6.987047 7.889553 7.655023 5.114825 5.384751 4.400285 4.715897 10.190445 11.139271 10.149723 8.681842 3.033974 2.542441 2.990443 2.558068 9.758487 10.855603 9.960334 11.276125 0.000000 12.336045 11.665469 9.767705 1.024721 7.245715 8.533117 5.968584 4.673385 10.926179 10.240879 3.406210 2.119236 11.079769 10.995680 7.379106 7.364140 8.634094 8.628234 6.142548 6.100469 4.881030 4.831579 11.028561 11.853894 11.017192 9.462789 3.610585 3.709142 2.405296 2.592985 10.244764 11.252187 10.377089 11.813926 1.697018 0.000000 0.989481 7.200798 4.493035 11.799978 6.183415 5.152128 7.177575 8.357069 3.285056 5.638775 9.471687 10.712541 2.031337 5.884001 6.880832 5.822079 4.553555 5.855703 7.702058 6.786763 8.884272 8.101064 3.509099 3.544833 5.836003 6.561499 9.200242 9.867671 10.529090 11.084979 2.421140 2.420871 6.099008 5.179707 12.139140 12.610881 0.000000 6.924081 0.989472 4.491552 11.573772 5.872833 5.651592 7.292275 7.906581 5.138396 3.284437 9.374578 10.183580 6.000257 2.031195 5.180930 5.973301 6.549099 5.921065 7.446984 8.030423 7.404604 7.986050 5.960446 4.574447 3.505641 3.545921 9.975384 9.496662 10.288003 9.748442 6.700237 5.525303 2.425846 2.416064 11.720441 12.251083 7.595195 0.000000 0.8424365 0.1802362 0.1541624 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= 180 180 180 180 180 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7478 LenP2D= 23739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.63D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 180 180 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -654.127913678674 -654.214841636388 -0.086927957713 -654.472809784648 -0.257968148260 -654.480230223086 -0.007420438438 -654.484428949319 -0.004198726233 -654.484511548700 -0.000082599381 -654.484516338180 -0.000004789480 -654.484565803118 -0.000049464938 -654.484565902831 -0.000000099713 -654.484565924605 -0.000000021774 -654.484565948438 -0.000000023833 -654.484565948973 -0.000000000535 -654.484565949032 -0.000000000059 -654.484565949029 0.000000000003 -654.484565949 14 6.515057290890e+02 -3.351432959130e+03 1.133187368175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86246226e-01 3.21121956e-01 7.72789991e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015563459 -0.008331524 -0.012892271 -0.000889528 0.016976800 -0.013485674 -0.001773479 -0.000287978 -0.024323772 -0.007845818 0.002945957 0.007165785 -0.000883990 -0.004799355 -0.003807466 -0.004310485 0.000924229 0.015734775 -0.000041189 0.004088036 0.003431563 0.000508013 -0.002834877 -0.004320091 0.004195670 0.002795332 0.014697956 0.004328462 -0.004119341 0.013755747 0.003708523 0.000293226 0.007480101 0.006498180 -0.010654868 0.000130610 -0.005123317 0.001473715 -0.007820102 0.003837446 0.003581060 -0.007859486 0.001134955 0.000300933 -0.001823858 -0.001077714 -0.002278043 -0.001596072 -0.000747409 0.003440932 0.001217427 -0.000825138 0.002144151 -0.003810481 0.000397203 0.001433477 -0.001462246 -0.000040772 -0.001252182 0.001263302 -0.000328119 0.001745718 -0.001167717 0.000048975 -0.001441685 0.000723783 0.003280163 -0.000847605 -0.000265385 0.004725805 -0.000938151 0.003415034 -0.002581238 -0.002198178 0.000096182 -0.004471495 -0.003542312 0.003960833 0.000944893 0.001607139 0.002203169 0.000316975 0.002799631 -0.002201147 -0.001127164 0.000214759 -0.004170993 -0.002140584 0.003546334 -0.001356344 0.007862698 0.004115881 0.000713519 0.004290697 0.007321918 0.002066073 0.004150799 -0.007540642 0.001276231 -0.000894623 -0.008832231 0.001014105 -0.001062061 -0.000942772 -0.015004175 0.012017022 0.001260099 0.009386068 -0.003608272 -0.010909835 0.008564340 -0.006910626 0.008742251 0.009070676 0.024323772 0.006147235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.494571267249 -654.494591745737 -0.000020478488 -654.494591594315 0.000000151422 -654.494591949308 -0.000000354993 -654.494591956316 -0.000000007008 -654.494591958449 -0.000000002133 -654.494591958474 -0.000000000024 -654.494591958485 -0.000000000011 -654.494591958 8 6.511547086572e+02 -3.333576462211e+03 1.124430427677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755199 -18.754157 -13.983811 -13.964609 -9.936859 -9.935638 -9.913679 -9.912607 -9.912260 -9.911608 -9.886723 -9.885984 -9.884144 -9.882204 -0.919804 -0.918657 -0.830844 -0.789522 -0.719798 -0.682160 -0.679923 -0.644404 -0.607002 -0.560158 -0.550959 -0.521491 -0.511842 -0.503450 -0.460011 -0.448280 -0.435311 -0.424525 -0.423044 -0.410200 -0.402265 -0.389629 -0.383189 -0.371022 -0.368897 -0.347966 -0.344106 -0.339098 -0.327447 -0.310889 -0.305371 -0.304541 -0.297522 -0.281355 -0.280410 -0.276123 -0.272042 -0.270207 -0.268386 -0.214335 -0.213271 -0.166798 -0.156403 0.031985 0.041906 0.068646 0.083627 0.084821 0.092289 0.099936 0.105502 0.108680 0.121815 0.128909 0.129896 0.138915 0.140571 0.145289 0.147329 0.150759 0.156075 0.162743 0.166023 0.175664 0.180338 0.183868 0.193370 0.194339 0.200941 0.202240 0.205125 0.210170 0.219666 0.228016 0.233894 0.242142 0.249627 0.250962 0.259222 0.265184 0.272135 0.285588 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2.303373 2.311290 2.431395 2.544185 2.422286 2.380272 2.478058 3.059527 2.875905 3.197272 2.879987 2.954177 2.936400 3.070629 2.947791 3.240702 2.883873 3.001294 2.720581 2.898921 2.755668 2.903274 2.566280 2.787623 2.553654 2.560313 2.696352 2.594299 2.634969 2.567230 2.629020 2.703737 2.647058 2.587978 2.644522 2.662249 2.686014 2.888767 2.828875 3.114148 2.984611 3.086920 3.125388 3.345086 3.425217 4.550524 4.517556 57.410179 57.410556 57.406870 57.408687 57.395048 57.391344 57.387001 57.392881 57.379829 57.372760 80.073692 80.071634 105.853382 105.852223 6.511547086572D+02 PT1627.400S 2017-12-20T14:28:59.000+01:00 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.446881 -0.447574 -0.129164 -0.538787 -0.381116 -0.394351 -0.377771 -0.381156 -0.363589 -0.354090 -0.368711 -0.421961 -0.336729 -0.345546 0.196048 0.213361 0.206438 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|16 H 1S|2S|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 1.13236 0.85951 0.94463 0.91805 1.17523 1.08715 1.17040 0.42725 0.31056 0.43065 1.13236 0.85951 0.94459 0.91807 1.27593 1.01420 1.14261 0.46703 0.28341 0.41910 1.15931 0.83102 0.81892 0.75415 0.90093 0.89236 1.23484 0.04368 0.04348 0.44574 1.15931 0.83120 0.83257 0.76668 0.91271 1.22547 0.93548 0.17344 0.57687 0.15703 1.17431 0.81418 0.72548 0.61071 0.85664 0.90535 0.89324 0.04651 0.18237 0.16641 1.17436 0.81418 0.73223 0.63808 0.80642 0.91805 0.89519 0.02468 0.19742 0.18581 1.17430 0.81424 0.72303 0.61927 0.85870 0.90366 0.89057 0.04887 0.17977 0.15184 1.17430 0.81424 0.72335 0.61911 0.85893 0.90338 0.89018 0.05056 0.17448 0.16392 1.17434 0.81420 0.73623 0.61987 0.86238 0.86651 0.90484 0.13824 0.08791 0.16126 1.17433 0.81420 0.73573 0.62057 0.93784 0.80223 0.89498 0.18143 0.05728 0.13931 1.17431 0.81422 0.72611 0.60366 0.85678 0.91214 0.88491 0.05003 0.18975 0.14705 1.17436 0.81430 0.73107 0.61561 0.80175 0.90989 0.90134 0.05286 0.21440 0.17854 1.17447 0.81420 0.75002 0.59732 0.81844 0.82807 0.92022 0.13411 0.11107 0.17324 1.17447 0.81419 0.74968 0.60241 0.93015 0.72539 0.91172 0.20212 0.05566 0.16391 0.51460 0.29339 0.51249 0.28052 0.51751 0.27683 0.51310 0.29458 0.51327 0.29830 0.51351 0.29613 0.51350 0.29754 0.51357 0.29510 0.51235 0.26942 0.51558 0.25993 0.51227 0.26856 0.51598 0.26044 0.51194 0.26974 0.51350 0.30501 0.51653 0.27721 0.51458 0.30749 0.51685 0.29076 0.51456 0.28541 0.51445 0.28128 0.51662 0.29147 0.50314 0.23844 0.50381 0.22467 0.49050 0.16470 0.49051 0.16462 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.455803 -0.456808 -0.124432 -0.570755 -0.375182 -0.386446 -0.364242 -0.372449 -0.365774 -0.357900 -0.358961 -0.394129 -0.321163 -0.329693 0.192002 0.206989 0.205669 0.192313 0.188435 0.190361 0.188956 0.191326 0.218232 0.224485 0.219169 0.223586 0.218329 0.181488 0.206257 0.177930 0.192385 0.200027 0.204265 0.191908 0.258421 0.271527 0.344801 0.344874 0.00000 3.99286678e-01 1.78186426e-01 9.35743767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0149 0.4529 2.3784 2.6253 -88.1447 -89.5946 -84.4552 7.5670 -11.6771 -0.2987 -0.7465 -2.1965 2.9430 7.5670 -11.6771 -0.2987 61.8918 -25.6059 4.1206 -31.5820 88.5705 52.8738 -8.0593 -0.0079 46.4909 -4.2294 -6582.5419 -1252.3720 -288.9039 270.0713 -193.1673 30.2148 0.0114 -19.6337 -13.5032 -1438.9645 -1113.4848 -241.8922 -27.4430 -191.5616 -5.5186 0 -654.494592 4.793E-9 2.521E-5 -0.5550191,-1.6330223,2.1880414,5.6259068,-8.6816428,-0.2220836 C01 [X(C10H24N2O2)] 0.3992867 0.1781864 0.9357438 @ -0.000035673 0.000050444 -0.000029351 0.000043431 -0.000000089 -0.000048687 0.000039685 0.000022758 -0.000072600 0.000007374 -0.000086215 -0.000009066 -0.000061415 0.000026247 0.000010167 -0.000081752 0.000027153 0.000091137 0.000029250 -0.000024001 -0.000024899 -0.000019994 0.000009111 0.000011481 0.000016822 -0.000008054 0.000030301 -0.000002295 -0.000036571 0.000019551 0.000017442 -0.000029578 -0.000017278 -0.000029754 0.000053877 0.000044733 0.000015013 0.000012942 -0.000042306 -0.000006988 -0.000011165 -0.000041778 0.000022358 -0.000004413 0.000001309 0.000009508 -0.000004912 -0.000003683 0.000016322 -0.000003096 -0.000006036 0.000014700 -0.000000559 -0.000030955 -0.000005578 -0.000000785 0.000000690 0.000003174 0.000000347 0.000005079 0.000001765 -0.000002767 -0.000002283 -0.000003612 0.000002532 0.000000353 0.000004147 -0.000004006 -0.000012813 0.000007505 0.000009399 0.000007417 -0.000007302 0.000002566 -0.000020969 0.000010837 -0.000023858 0.000008591 -0.000002138 0.000005440 0.000014597 -0.000002573 0.000005722 0.000000953 -0.000001497 -0.000006196 -0.000002461 0.000001635 -0.000008995 0.000001414 -0.000003301 -0.000003005 0.000027631 -0.000006423 0.000002554 0.000008840 0.000001100 0.000010640 0.000008079 -0.000002890 0.000005690 0.000018543 -0.000001374 0.000017316 -0.000012390 0.000017953 0.000023548 0.000008822 0.000023085 -0.000031891 0.000029017 -0.000028546 0.000001871 0.000028851 180.11919999999992 AuxInfo=1/0/N:8,7,11,5,12,6,9,10,13,14,4,3,1,2/E:(7,8)(9,10)(13,14)/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3;s3;s8;s4s11;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000232144 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:8,7,11,5,12,6,9,10,13,14,4,3,1,2/E:(7,8)(9,10)(13,14)/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3;s3;s8;s4s11;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25541.inp" -scrdir="/scratch/" chk=000232144-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 000232144 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000086 0.000027 0.022444 0.006666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.894229e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.4967509247 188 432 188 57 57 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 38 38 38 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 0 180.11919999999992 AuxInfo=1/0/N:8,7,11,5,12,6,9,10,13,14,4,3,1,2/E:(7,8)(9,10)(13,14)/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3;s3;s8;s4s11;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.455912 0.000000 3.741062 3.739925 0.000000 11.489132 10.939571 8.916426 0.000000 5.645160 5.149362 2.526660 6.411361 0.000000 4.471619 4.831776 1.484455 7.635343 1.543282 0.000000 6.687810 6.533154 3.898620 5.064389 1.545264 2.570980 0.000000 7.952702 7.254090 5.104436 3.872140 2.578048 3.954515 1.545382 0.000000 2.409591 4.465711 1.482362 10.050329 3.797115 2.487374 5.010071 6.324822 0.000000 4.822890 2.409027 1.481685 9.411279 3.200834 2.492105 4.570142 5.624195 2.486448 0.000000 9.094587 8.687551 6.443587 2.485873 3.959863 5.149506 2.578557 1.544563 7.571465 6.995933 0.000000 10.388203 9.586427 7.679151 1.478025 5.152869 6.492189 3.957130 2.574833 8.879241 8.138056 1.542085 0.000000 1.474347 5.494493 2.488687 10.254635 4.272331 3.250510 5.423658 6.614604 1.535106 3.719422 7.844073 9.085004 0.000000 5.187642 1.474494 2.487409 10.249336 4.122064 3.730664 5.614908 6.429353 3.238054 1.534671 7.907931 8.881825 4.109003 0.000000 6.284247 4.474884 2.767073 6.592997 1.109147 2.183651 2.178423 2.805662 4.214716 2.899078 4.248095 5.267957 4.885369 3.675731 0.000000 5.430877 5.384859 2.758063 6.612314 1.107821 2.164946 2.190730 2.823846 3.902275 3.612613 4.263117 5.291262 3.998846 4.201506 1.775077 0.000000 3.970094 5.765916 2.106845 7.724672 2.166325 1.107229 2.811656 4.242059 2.520124 3.403883 5.276815 6.676293 2.884984 4.556660 3.087324 2.484140 0.000000 5.081043 5.005547 2.162032 7.682372 2.186250 1.119682 2.772034 4.226203 2.997021 2.695254 5.237770 6.646776 4.045881 4.158562 2.571236 3.092089 1.781254 0.000000 7.110733 6.609150 4.183425 5.180498 2.183203 2.804810 1.110457 2.179166 5.270729 4.646493 2.807573 4.240777 5.930954 5.861885 2.535414 3.104504 3.161028 2.541653 0.000000 6.383748 7.268114 4.190038 5.179969 2.183074 2.799334 1.110311 2.179087 5.039051 5.134227 2.801985 4.245309 5.238828 6.217483 3.096201 2.547836 2.584138 3.075295 1.775991 0.000000 8.417003 6.789378 5.225766 4.169434 2.805455 4.244175 2.178923 1.110450 6.582256 5.455820 2.183336 2.801850 7.024768 6.150362 2.575401 3.145325 4.777527 4.436160 2.532023 3.094154 0.000000 7.810068 7.427787 5.227836 4.172954 2.802243 4.238655 2.179065 1.110185 6.395549 5.873223 2.180306 2.811717 6.448068 6.485408 3.125115 2.592447 4.415952 4.761295 3.094268 2.535290 1.776330 0.000000 2.579935 5.200566 2.168944 10.103147 4.139762 2.638096 5.097657 6.543948 1.114476 3.091988 7.636737 9.042196 2.167698 4.124449 4.658308 4.434560 2.456631 2.813190 5.190696 5.005229 6.882095 6.741690 0.000000 2.643745 3.981878 2.123540 10.988466 4.634426 3.391380 5.938080 7.206566 1.105041 2.511513 8.506772 9.778912 2.152515 2.921176 4.854004 4.740907 3.591740 3.769610 6.141727 6.068309 7.347691 7.283344 1.780655 0.000000 4.925837 2.580448 2.168901 10.148883 4.063193 3.088607 5.287203 6.453409 2.644828 1.114382 7.731452 8.943071 4.092959 2.166499 3.807948 4.595805 3.896043 2.961466 5.179201 5.796297 6.293488 6.807499 2.966074 2.400442 0.000000 5.767335 2.640627 2.122109 8.645017 2.818161 2.522410 4.039778 4.960659 3.392544 1.104324 6.298114 7.380839 4.576679 2.151472 2.220457 3.434702 3.600137 2.527424 4.000063 4.791194 4.644880 5.337995 3.856983 3.578177 1.780774 0.000000 8.896359 9.270647 6.647119 2.695822 4.271007 5.293115 2.833816 2.191825 7.615199 7.398831 1.107201 2.162285 7.739314 8.364786 4.802330 4.473736 5.186174 5.432920 3.160405 2.602867 3.105397 2.540757 7.602539 8.622134 8.112232 6.825763 0.000000 9.402670 8.745424 6.615606 2.720181 4.246582 5.264695 2.802571 2.179503 7.740613 7.043816 1.111477 2.176481 8.196792 8.084444 4.441589 4.794699 5.463550 5.113639 2.572857 3.117788 2.541375 3.096136 7.691999 8.645086 7.655048 6.271746 1.778120 0.000000 10.296212 9.758901 7.788350 2.102074 5.293555 6.689873 4.259288 2.822948 8.952407 8.344370 2.170637 1.107651 8.984362 8.959959 5.477150 5.197748 6.802158 7.017893 4.787946 4.442321 3.157436 2.605462 9.204343 9.861547 9.232315 7.673151 2.490288 3.087033 0.000000 10.704779 9.191561 7.715776 2.186167 5.227000 6.633683 4.212300 2.766159 9.021459 7.977864 2.174299 1.119322 9.342695 8.631682 5.103103 5.420824 6.992517 6.749920 4.409834 4.752862 2.527830 3.089036 9.252161 9.838808 8.787299 7.129541 3.082309 2.547271 1.785757 0.000000 2.139457 6.146529 2.730880 9.425238 3.833051 2.979739 4.776142 5.937093 2.184314 4.160879 7.069235 8.313062 1.111173 4.721705 4.642256 3.480927 2.326241 3.859745 5.377448 4.425705 6.488007 5.721470 2.556271 3.082174 4.659574 4.823013 6.858952 7.481713 8.175956 8.672088 0.000000 2.146987 5.177094 2.752468 10.487320 4.471865 3.734745 5.768065 6.781110 2.171122 3.783259 8.115577 9.233247 1.109678 3.756362 4.942673 4.000725 3.571797 4.648148 6.384463 5.700079 7.098937 6.486310 3.084869 2.467018 4.317617 4.654004 8.086231 8.559782 9.043096 9.419661 1.801539 0.000000 5.528301 2.146780 2.748885 9.693600 3.799635 3.800275 5.304629 5.904271 3.715637 2.170371 7.430590 8.276575 4.287090 1.109366 3.302081 3.664312 4.609671 4.417638 5.716065 5.943203 5.594830 5.821146 4.685425 3.628449 3.083725 2.467130 7.914203 7.729965 8.256995 8.005229 4.728388 3.762957 0.000000 4.522974 2.139429 2.731403 11.058779 4.775117 4.169510 6.296233 7.197007 2.963258 2.183166 8.676995 9.695641 3.641844 1.111437 4.526988 4.721533 4.795736 4.681070 6.604648 6.753498 7.032523 7.167747 3.927853 2.383248 2.551538 3.080786 9.033027 8.901616 9.709744 9.523020 4.450865 3.185547 1.803054 0.000000 11.761312 11.037497 9.083403 1.025598 6.628102 7.757201 5.219757 4.188777 10.218521 9.498316 2.742308 2.109040 10.552842 10.429958 6.761707 6.987046 7.889552 7.655023 5.114826 5.384751 4.400285 4.715897 10.190445 11.139271 10.149723 8.681841 3.033973 2.542441 2.990442 2.558067 9.758487 10.855603 9.960334 11.276125 0.000000 12.336045 11.665469 9.767705 1.024720 7.245715 8.533117 5.968583 4.673385 10.926179 10.240879 3.406210 2.119236 11.079769 10.995681 7.379106 7.364139 8.634094 8.628234 6.142548 6.100470 4.881030 4.831580 11.028561 11.853894 11.017192 9.462789 3.610585 3.709142 2.405296 2.592984 10.244764 11.252187 10.377089 11.813927 1.697017 0.000000 0.989481 7.200797 4.493035 11.799978 6.183415 5.152128 7.177575 8.357070 3.285056 5.638775 9.471687 10.712541 2.031337 5.884001 6.880832 5.822079 4.553555 5.855703 7.702058 6.786763 8.884272 8.101063 3.509098 3.544833 5.836003 6.561499 9.200242 9.867670 10.529089 11.084979 2.421140 2.420871 6.099007 5.179706 12.139139 12.610881 0.000000 6.924080 0.989472 4.491552 11.573772 5.872833 5.651591 7.292275 7.906581 5.138396 3.284437 9.374577 10.183580 6.000257 2.031195 5.180930 5.973301 6.549099 5.921064 7.446984 8.030423 7.404605 7.986050 5.960445 4.574446 3.505641 3.545921 9.975385 9.496663 10.288003 9.748443 6.700237 5.525302 2.425846 2.416064 11.720441 12.251083 7.595194 0.000000 C10H24N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:8,7,11,5,12,6,9,10,13,14,4,3,1,2/E:(7,8)(9,10)(13,14)/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3;s3;s8;s4s11;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8424366 0.1802362 0.1541625 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= 8778 NPrTT= 43144 LenC2= 7478 LenP2D= 23739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.63D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 180 180 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -654.149392663952 -654.232693222713 -0.083300558761 -654.481128715008 -0.248435492296 -654.489616953195 -0.008488238186 -654.494384621458 -0.004767668263 -654.494489431750 -0.000104810292 -654.494493872886 -0.000004441137 -654.494603035276 -0.000109162389 -654.494603139468 -0.000000104192 -654.494603166169 -0.000000026701 -654.494603192123 -0.000000025954 -654.494603192720 -0.000000000597 -654.494603192787 -0.000000000067 -654.494603192805 -0.000000000018 -654.494603193 14 6.511546690525e+02 -3.333576415119e+03 1.124430391949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210810. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 1.09D+02 2.02D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 8.10D+00 3.61D-01. 114 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 2.17D-02 1.60D-02. 114 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 3.77D-06 2.24D-04. 44 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 1.30D-10 1.53D-06. 3 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 5.32D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 503 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.498 -0.019 127.895 -1.733 -0.680 112.001 198.811 0.940 197.139 -1.723 1.712 187.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1781.800S 2017-12-20T14:36:41.000+01:00 -18.75520 -18.75416 -13.98382 -13.96461 -9.93686 -9.93564 -9.91368 -9.91261 -9.91226 -9.91161 -9.88672 -9.88598 -9.88414 -9.88220 -0.91980 -0.91866 -0.83085 -0.78952 -0.71980 -0.68216 -0.67992 -0.64440 -0.60700 -0.56016 -0.55096 -0.52149 -0.51184 -0.50345 -0.46001 -0.44828 -0.43531 -0.42453 -0.42304 -0.41020 -0.40227 -0.38963 -0.38319 -0.37102 -0.36890 -0.34797 -0.34411 -0.33910 -0.32745 -0.31089 -0.30537 -0.30454 -0.29752 -0.28136 -0.28041 -0.27612 -0.27204 -0.27021 -0.26839 -0.21434 -0.21327 -0.16680 -0.15641 0.03198 0.04191 0.06865 0.08362 0.08482 0.09229 0.09994 0.10550 0.10868 0.12181 0.12891 0.12989 0.13891 0.14057 0.14529 0.14733 0.15076 0.15607 0.16274 0.16602 0.17566 0.18034 0.18387 0.19337 0.19434 0.20094 0.20224 0.20512 0.21017 0.21967 0.22802 0.23389 0.24214 0.24963 0.25096 0.25922 0.26518 0.27213 0.28559 0.29455 0.30751 0.30975 0.31400 0.32232 0.33259 0.34090 0.35098 0.35388 0.36561 0.37216 0.38784 0.40475 0.41016 0.42517 0.43327 0.44285 0.45073 0.46124 0.46886 0.48574 0.48824 0.50042 0.50711 0.51962 0.53467 0.56042 0.56964 0.60555 0.63069 0.65021 0.65610 0.70358 0.74426 0.75711 0.78594 0.79223 0.80470 0.85281 0.87270 0.87983 0.89392 0.90433 0.91420 0.92189 0.93765 0.94885 0.96647 0.97662 0.98164 0.98957 0.99821 1.01039 1.01864 1.02472 1.05820 1.08019 1.08195 1.09180 1.10672 1.11198 1.13440 1.14288 1.15950 1.16672 1.17907 1.19626 1.20129 1.24527 1.26888 1.29750 1.36136 1.36921 1.43364 1.50412 1.57313 1.63676 1.65809 22.48461 22.50766 22.51389 22.56637 22.60434 22.62419 22.64013 22.65446 22.68336 22.69193 31.47450 31.55272 41.47534 41.48334 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.455799 -0.456810 -0.124431 -0.570762 -0.375188 -0.386452 -0.364248 -0.372454 -0.365784 -0.357912 -0.358970 -0.394114 -0.321184 -0.329691 0.192002 0.206995 0.205675 0.192316 0.188438 0.190365 0.188960 0.191329 0.218231 0.224494 0.219175 0.223590 0.218331 0.181491 0.206253 0.177929 0.192391 0.200035 0.204270 0.191910 0.258421 0.271527 0.344801 0.344873 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 O O N N C C C C C C C C C C -0.110998 -0.111937 -0.124431 -0.040813 0.023810 0.011539 0.014555 0.007834 0.076940 0.084852 0.040851 -0.009932 0.071242 0.066488 0.00000 -3.99376422e-01 1.86586149e-01 -9.34028618e-01 1.58498189e+02 -1.92677215e-02 1.27895251e+02 -1.73308327e+00 -6.79948016e-01 1.12001157e+02 -7.6558 -2.1571 -0.0005 0.0006 0.0010 4.5554 22.8358 31.4256 36.9182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5636 31.0318 36.7294 47.1792 62.0726 70.0203 83.0457 90.7037 101.0047 118.5936 149.8001 168.8955 193.0072 209.4253 234.8188 241.7196 245.4744 250.8774 284.4640 329.8833 359.5913 397.0547 400.7085 482.2274 515.8299 536.6539 605.5850 725.4410 746.2612 789.7955 806.4084 813.1036 843.2514 871.6052 946.1677 968.0466 972.4379 974.6755 994.5810 1003.2458 1017.8207 1039.9034 1048.7055 1073.7314 1076.0518 1078.8791 1094.6193 1112.1079 1124.6181 1148.8111 1172.7182 1192.8460 1204.8478 1208.3391 1219.2032 1230.1117 1252.1038 1260.4991 1273.2199 1276.9092 1282.3239 1289.3806 1293.0550 1297.8659 1304.6921 1336.0771 1347.6439 1352.5380 1355.5452 1373.5053 1387.6267 1408.2159 1413.1964 1461.3891 1464.0060 1465.3640 1468.0089 1473.2799 1475.1800 1481.1232 1485.7885 1487.9926 1493.6119 1638.8468 2857.8375 2860.1330 2914.4019 2920.7599 2944.4125 2946.0505 2950.4473 2953.9254 2960.6023 2972.3764 2987.8356 3001.5666 3004.1790 3004.4964 3007.1364 3014.1019 3038.7800 3047.1145 3050.3153 3058.7976 3450.0306 3577.0543 3577.5840 3577.6955 4.4808 3.3298 1.8867 4.1528 3.3285 2.9451 2.5719 2.2521 2.1407 2.3093 2.1326 2.5794 2.8473 3.0772 2.1614 1.4190 1.0889 1.1806 2.7451 4.0570 3.2225 3.0369 3.4535 3.2101 3.3953 3.2651 1.2854 1.0675 1.1024 1.1737 1.1794 1.1495 3.7237 1.2686 1.8436 6.1595 5.7386 1.7253 3.0175 2.0745 2.6899 2.5035 2.2560 1.9969 2.3775 2.0094 2.5843 1.9287 1.7666 1.4223 1.3706 1.3607 1.2787 1.2810 1.3470 1.5756 1.6578 1.4237 1.2022 1.0785 1.1239 1.1048 1.2113 1.1967 1.2990 1.4147 1.3555 1.3368 1.6479 1.4090 1.4621 1.4495 1.4719 1.0757 1.0705 1.0737 1.0782 1.0789 1.0922 1.0896 1.0863 1.0902 1.0908 1.0941 1.0703 1.0715 1.0692 1.0695 1.0572 1.0564 1.0588 1.0614 1.0629 1.0609 1.0961 1.1031 1.0915 1.0991 1.0896 1.0972 1.1018 1.1009 1.0969 1.0943 1.0448 1.0666 1.0974 1.0666 0.0013 0.0019 0.0015 0.0054 0.0076 0.0085 0.0105 0.0109 0.0129 0.0191 0.0282 0.0434 0.0625 0.0795 0.0702 0.0488 0.0387 0.0438 0.1309 0.2601 0.2455 0.2821 0.3267 0.4398 0.5323 0.5540 0.2777 0.3310 0.3617 0.4314 0.4519 0.4478 1.5600 0.5678 0.9724 3.4009 3.1973 0.9657 1.7587 1.2302 1.6418 1.5951 1.4619 1.3565 1.6219 1.3781 1.8244 1.4054 1.3165 1.1059 1.1106 1.1407 1.0937 1.1020 1.1797 1.4047 1.5313 1.3328 1.1483 1.0360 1.0889 1.0822 1.1932 1.1877 1.3028 1.4879 1.4504 1.4408 1.7841 1.5661 1.6587 1.6936 1.7320 1.3535 1.3519 1.3584 1.3690 1.3798 1.4004 1.4083 1.4130 1.4221 1.4337 1.7314 5.1504 5.1645 5.3506 5.3756 5.4001 5.4020 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