Gaussian 09 GINC-KIMIK2023 CBGUSER 000285073 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,19,11,12,13,9,14,10,16,5,17,6,7,8,15,18,3,4,2,1/E:(3,4)(5,7)(6,8)(9,11)(10,12)(13,14)/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:44OO1N2NCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s9;s10;s11;s12;s3s7s8;s7s13;s8s14;s1s2s4;s1;s19;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s4;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10750.inp" -scrdir="/scratch/" chk=000285073.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 000285073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 17 19 19 19 20 20 20 18 19 18 4 15 18 39 7 9 21 22 8 10 23 24 15 16 15 17 11 25 26 12 27 28 13 29 30 14 31 32 16 33 34 17 35 36 37 38 20 40 41 42 43 44 1.392 1.4726 1.205 1.3735 1.3065 1.408 1.0292 1.5056 1.5358 1.1102 1.1088 1.5034 1.5355 1.1115 1.109 1.488 1.3427 1.4909 1.3403 1.534 1.105 1.1079 1.5341 1.1057 1.1071 1.5364 1.1051 1.1069 1.5367 1.1052 1.1074 1.4981 1.1122 1.1084 1.4988 1.1111 1.109 1.0915 1.09 1.5128 1.1038 1.1039 1.0967 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 3 3 18 7 7 7 9 9 21 8 8 8 10 10 23 5 5 15 6 6 15 5 5 5 11 11 25 6 6 6 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 16 16 33 12 12 12 17 17 35 3 3 7 7 7 13 8 8 14 1 1 2 1 1 1 20 20 40 19 19 19 42 42 43 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 15 18 39 39 9 21 22 21 22 22 10 23 24 23 24 24 15 16 16 15 17 17 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 7 8 8 13 37 37 14 38 38 2 4 4 20 40 41 40 41 41 42 43 44 43 44 44 115.0689 119.9512 117.3498 123.0851 119.5167 111.9994 108.9443 110.0789 110.1069 109.6723 105.8526 112.1077 108.5207 110.3535 110.1727 109.9483 105.5204 115.2214 123.3721 121.3984 114.7139 123.7167 121.5637 110.9794 109.9562 109.5427 110.341 109.6104 106.2987 110.9769 109.8949 109.751 110.2237 109.7429 106.1357 110.705 110.2703 109.7474 110.0593 109.6888 106.272 110.98 110.2569 109.6319 110.0482 109.5971 106.2117 112.8479 109.8583 109.8461 108.2546 110.0098 105.7691 112.7366 109.8833 109.6752 108.6762 109.9001 105.7259 116.753 126.3938 116.8491 123.2565 121.5458 115.1757 123.0908 121.7223 115.185 123.3845 105.2363 131.3765 103.4458 107.6448 107.6502 113.7386 113.7388 110.0619 111.1493 111.4225 111.43 107.9842 107.9906 106.662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 15 15 4 4 3 3 39 39 9 9 21 21 22 22 7 7 7 21 21 21 22 22 22 10 10 23 23 24 24 8 8 8 23 23 23 24 24 24 5 5 16 16 5 5 15 15 6 6 17 17 6 6 15 15 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 33 33 34 34 12 12 35 35 36 36 1 1 1 40 40 40 41 41 41 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 18 18 19 19 19 4 4 15 15 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 2 4 20 40 41 18 39 7 8 1 2 1 2 15 16 15 16 15 16 11 25 26 11 25 26 11 25 26 15 17 15 17 15 17 12 27 28 12 27 28 12 27 28 3 8 3 8 13 37 13 37 3 7 3 7 14 38 14 38 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 7 37 7 37 7 37 8 38 8 38 8 38 42 43 44 42 43 44 42 43 44 -0.4343 179.0257 179.8008 -59.5094 59.1082 -179.9349 -2.4839 -179.0923 0.141 177.5974 -3.0034 0.0516 179.4507 164.3735 -16.6529 -73.5753 105.3983 42.0804 -138.946 45.3662 167.7305 -75.8007 -76.0179 46.3464 162.8152 167.8908 -69.7449 46.724 164.5692 -16.2839 -73.518 105.6289 41.6494 -139.2036 44.6225 166.7951 -76.8476 -76.3414 45.8311 162.1884 167.771 -70.0565 46.3008 -135.9536 44.7382 45.0506 -134.2576 1.1864 179.3997 -179.9014 -1.6882 -103.6133 75.6193 77.2195 -103.5479 1.3058 -179.2144 -179.6037 -0.1239 -59.8816 178.0809 61.341 177.9778 55.9403 -60.7996 61.2455 -60.7921 -177.532 -59.4215 178.3786 61.7884 178.5976 56.3976 -60.1926 62.0535 -60.1465 -176.7367 43.6346 -77.2678 166.7849 165.7956 44.8932 -71.0541 -77.6226 161.475 45.5277 43.7163 -77.6675 166.5214 166.0376 44.6538 -71.1573 -77.514 161.1022 45.2911 -14.9952 166.6873 106.8163 -71.5012 -138.0545 43.6281 -15.2885 165.2005 106.7783 -72.7327 -137.9678 42.5212 179.9835 -59.5252 59.4792 63.5215 -175.9873 -56.9828 -63.5479 56.9434 175.9478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12251 LenP2D= 38209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.23D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00519 0.00544 0.00580 0.00596 0.00701 0.00769 0.00988 0.01182 0.01223 0.01299 0.01412 0.01588 0.01599 0.01708 0.01719 0.01799 0.01954 0.02690 0.02947 0.03006 0.03015 0.03089 0.04094 0.04134 0.04207 0.04218 0.04842 0.04890 0.04918 0.05245 0.05260 0.05430 0.05632 0.05723 0.05730 0.05762 0.05826 0.05912 0.05980 0.06822 0.07362 0.07399 0.07923 0.07951 0.07980 0.08013 0.09211 0.09305 0.09405 0.09468 0.09484 0.09540 0.11111 0.11501 0.11809 0.12165 0.12177 0.13510 0.15149 0.15887 0.16001 0.16014 0.16044 0.16131 0.18318 0.18571 0.18896 0.19201 0.20269 0.22007 0.22236 0.23016 0.23365 0.24562 0.24789 0.25195 0.25379 0.26351 0.27398 0.28006 0.28033 0.28063 0.28103 0.28322 0.28656 0.30802 0.31067 0.31173 0.31271 0.31932 0.32372 0.32428 0.32479 0.32565 0.32666 0.32711 0.32722 0.32765 0.32824 0.32880 0.32896 0.32925 0.33007 0.33082 0.33121 0.33128 0.33214 0.33252 0.33267 0.33360 0.33805 0.34013 0.34086 0.34661 0.34803 0.36119 0.37378 0.42823 0.43107 0.47999 0.50042 0.53984 0.56004 0.64314 0.92829 RFO step: Lambda=-1.95037467D-07. 1 2 0.00139383 0.00000092 0.00000094 0.00000067 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.67667 2.81116 2.35971 2.62168 2.51369 2.62692 1.94625 2.88951 2.92221 2.09879 2.09228 2.88947 2.92235 2.09674 2.09338 2.81881 2.58655 2.84881 2.58192 2.92031 2.09178 2.09460 2.92058 2.09067 2.09515 2.92401 2.09093 2.09493 2.92357 2.09026 2.09425 2.86082 2.10175 2.09559 2.86859 2.10010 2.09455 2.07462 2.07950 2.88364 2.08909 2.08874 2.08874 2.08556 2.08563 2.00147 2.05893 2.09597 2.12209 2.06495 1.95355 1.92243 1.91339 1.90126 1.92285 1.84737 1.96171 1.90777 1.90697 1.91632 1.92507 1.84213 2.05816 2.11850 2.10633 2.03808 2.12515 2.11974 1.93195 1.91711 1.90941 1.93000 1.90471 1.86949 1.93407 1.91602 1.91122 1.93067 1.90424 1.86628 1.92755 1.93300 1.90235 1.92202 1.91061 1.86716 1.92914 1.93184 1.90387 1.92087 1.90895 1.86799 1.97004 1.91763 1.92612 1.89556 1.91194 1.83764 1.96101 1.92051 1.92537 1.90671 1.90557 1.84071 2.03942 2.15938 2.08377 2.17006 2.05988 2.05293 2.16763 2.07611 2.03894 2.17917 1.85961 2.24440 1.86234 1.89627 1.89657 1.96051 1.96148 1.88491 1.91592 1.93567 1.93630 1.89123 1.89098 1.89255 -0.00679 3.13419 3.12521 -1.04042 1.00634 3.11773 -0.04406 -3.08187 0.02206 3.13026 -0.01198 0.00821 -3.13403 2.79106 -0.32952 -1.37412 1.78848 0.65190 -2.46868 0.85295 2.98918 -1.24660 -1.27722 0.85902 2.90642 2.98672 -1.16023 0.88717 2.86579 -0.25323 -1.28501 1.87915 0.72281 -2.39621 0.80420 2.94196 -1.29729 -1.32334 0.81442 2.85836 2.93696 -1.20847 0.83547 -2.67811 0.49943 0.44262 -2.66302 0.00669 3.12064 -3.11331 0.00064 -1.95923 1.14380 1.15987 -2.02029 -0.04955 3.12751 3.11567 0.00954 -1.07207 3.07715 1.02753 3.08242 0.94846 -1.10116 1.03028 -1.10368 3.12988 -1.07487 3.07551 1.02463 3.07910 0.94630 -1.10458 1.03076 -1.10204 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0.00013 0.00011 -0.00001 0.00008 0.00010 -0.00003 0.00006 0.00005 -0.00008 0.00001 -0.00001 -0.00004 -0.00006 -0.00005 -0.00008 -0.00010 -0.00007 -0.00010 -0.00012 -0.00076 -0.00080 -0.00090 -0.00070 -0.00075 -0.00084 -0.00071 -0.00076 -0.00085 0.00000 0.00004 -0.00002 0.00007 0.00011 0.00005 0.00003 0.00008 0.00001 0.00080 0.00058 0.00100 0.00078 0.00093 0.00071 -0.00007 -0.00033 -0.00009 -0.00035 -0.00002 -0.00027 -0.00007 -0.00012 -0.00002 -0.00008 -0.00012 -0.00002 -0.00006 -0.00011 0.00000 0.00005 0.00017 0.00023 0.00010 0.00007 -0.00017 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00010 -0.00002 0.00002 -0.00003 -0.00017 0.00010 0.00017 -0.00005 -0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 0.00001 -0.00005 0.00000 0.00007 -0.00003 -0.00003 -0.00001 0.00000 0.00005 -0.00002 0.00000 0.00002 -0.00005 -0.00004 -0.00008 0.00021 0.00013 -0.00019 0.00006 -0.00014 0.00016 -0.00016 0.00024 -0.00006 -0.00002 -0.00009 -0.00012 -0.00008 0.00013 0.00010 0.00006 -0.00004 0.00005 -0.00001 -0.00059 0.00014 0.00045 0.00011 0.00003 -0.00014 -0.00011 0.00002 0.00009 -0.00004 0.00006 -0.00007 -0.00002 -0.00002 0.00009 0.00013 -0.00011 -0.00002 0.00004 -0.00007 0.00003 0.00006 0.00002 -0.00002 -0.00005 -0.00007 0.00007 -0.00004 0.00020 -0.00005 -0.00004 -0.00014 0.00008 -0.00005 0.00004 -0.00003 -0.00005 -0.00001 0.00012 0.00026 0.00015 -0.00041 0.00006 -0.00016 0.00011 -0.00009 -0.00008 0.00016 -0.00014 0.00018 -0.00004 0.00012 -0.00002 -0.00004 0.00001 -0.00001 -0.00007 -0.00020 0.00004 0.00000 0.00002 0.00003 0.00012 -0.00033 -0.00025 0.00121 0.00129 0.00118 0.00088 0.00035 0.00081 0.00088 -0.00045 -0.00036 0.00007 0.00016 0.00040 0.00010 0.00072 0.00043 0.00068 0.00039 0.00005 0.00000 0.00005 -0.00023 -0.00027 -0.00022 -0.00030 -0.00035 -0.00030 0.00028 -0.00001 0.00030 0.00001 0.00027 -0.00002 -0.00004 -0.00006 0.00005 0.00008 0.00006 0.00017 -0.00013 -0.00014 -0.00004 -0.00012 -0.00020 0.00017 0.00010 -0.00044 -0.00011 -0.00074 -0.00041 -0.00044 -0.00035 -0.00015 -0.00007 0.00008 0.00044 -0.00021 0.00015 0.00007 0.00001 0.00005 0.00003 -0.00003 0.00001 -0.00003 -0.00009 -0.00005 -0.00009 -0.00008 -0.00016 -0.00013 -0.00011 -0.00019 -0.00021 -0.00020 -0.00028 -0.00048 -0.00054 -0.00073 -0.00051 -0.00056 -0.00075 -0.00048 -0.00054 -0.00073 0.00013 0.00021 0.00006 0.00016 0.00024 0.00009 0.00017 0.00025 0.00010 0.00065 0.00032 0.00085 0.00052 0.00085 0.00053 -0.00012 -0.00048 -0.00015 -0.00051 -0.00004 -0.00040 -0.00006 -0.00013 0.00004 -0.00012 -0.00020 -0.00002 -0.00003 -0.00011 0.00007 2.67671 2.81133 2.35995 2.62177 2.51376 2.62675 1.94629 2.88948 2.92220 2.09877 2.09230 2.88957 2.92233 2.09675 2.09335 2.81864 2.58665 2.84898 2.58187 2.92026 2.09175 2.09458 2.92062 2.09064 2.09512 2.92400 2.09093 2.09490 2.92355 2.09026 2.09422 2.86083 2.10170 2.09559 2.86865 2.10007 2.09451 2.07462 2.07950 2.88368 2.08907 2.08874 2.08877 2.08552 2.08558 2.00139 2.05914 2.09610 2.12190 2.06501 1.95341 1.92258 1.91323 1.90151 1.92279 1.84735 1.96162 1.90766 1.90689 1.91644 1.92516 1.84219 2.05812 2.11856 2.10632 2.03749 2.12529 2.12018 1.93205 1.91714 1.90927 1.92989 1.90473 1.86959 1.93404 1.91608 1.91116 1.93064 1.90422 1.86637 1.92768 1.93289 1.90233 1.92206 1.91054 1.86719 1.92920 1.93186 1.90385 1.92082 1.90888 1.86806 1.96999 1.91783 1.92607 1.89552 1.91180 1.83773 1.96096 1.92054 1.92533 1.90666 1.90556 1.84083 2.03969 2.15954 2.08336 2.17012 2.05971 2.05304 2.16753 2.07603 2.03910 2.17903 1.85979 2.24436 1.86246 1.89625 1.89654 1.96052 1.96146 1.88484 1.91573 1.93570 1.93630 1.89125 1.89100 1.89267 -0.00712 3.13393 3.12643 -1.03913 1.00752 3.11861 -0.04371 -3.08106 0.02294 3.12981 -0.01234 0.00828 -3.13388 2.79146 -0.32942 -1.37340 1.78891 0.65258 -2.46829 0.85299 2.98918 -1.24655 -1.27745 0.85874 2.90619 2.98642 -1.16058 0.88687 2.86607 -0.25324 -1.28471 1.87917 0.72308 -2.39623 0.80416 2.94190 -1.29724 -1.32326 0.81448 2.85853 2.93683 -1.20861 0.83543 -2.67823 0.49924 0.44280 -2.66292 0.00625 3.12053 -3.11405 0.00023 -1.95967 1.14344 1.15971 -2.02036 -0.04947 3.12795 3.11546 0.00969 -1.07200 3.07716 1.02758 3.08245 0.94843 -1.10116 1.03025 -1.10378 3.12983 -1.07496 3.07544 1.02447 3.07897 0.94618 -1.10478 1.03055 -1.10224 3.12999 0.73298 -1.38560 2.87857 2.87334 0.75477 -1.26425 -1.36167 2.80294 0.78392 0.75961 -1.36900 2.89024 2.89887 0.77026 -1.25369 -1.33681 2.81777 0.79382 -0.21444 2.95437 1.91673 -1.19765 -2.36796 0.80085 -0.21238 2.89408 1.92410 -1.25262 -2.35419 0.75227 3.14155 -1.05236 1.05221 1.06529 -3.12863 -1.02406 -1.06448 1.02479 3.12936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000020 0.006040 0.001394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.772608e-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 1 1 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 17 19 19 19 20 20 20 18 19 18 4 15 18 39 7 9 21 22 8 10 23 24 15 16 15 17 11 25 26 12 27 28 13 29 30 14 31 32 16 33 34 17 35 36 37 38 20 40 41 42 43 44 1.4164 1.4876 1.2487 1.3873 1.3302 1.3901 1.0299 1.5291 1.5464 1.1106 1.1072 1.529 1.5464 1.1095 1.1078 1.4916 1.3687 1.5075 1.3663 1.5454 1.1069 1.1084 1.5455 1.1063 1.1087 1.5473 1.1065 1.1086 1.5471 1.1061 1.1082 1.5139 1.1122 1.1089 1.518 1.1113 1.1084 1.0978 1.1004 1.526 1.1055 1.1053 1.1053 1.1036 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 4 3 3 18 7 7 7 9 9 21 8 8 8 10 10 23 5 5 15 6 6 15 5 5 5 11 11 25 6 6 6 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 16 16 33 12 12 12 17 17 35 3 3 7 7 7 13 8 8 14 1 1 2 1 1 1 20 20 40 19 19 19 42 42 43 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 15 18 39 39 9 21 22 21 22 22 10 23 24 23 24 24 15 16 16 15 17 17 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 7 8 8 13 37 37 14 38 38 2 4 4 20 40 41 40 41 41 42 43 44 43 44 44 114.6758 117.9682 120.0905 121.5869 118.3128 111.9302 110.147 109.6294 108.9343 110.1713 105.8467 112.3975 109.3073 109.2613 109.7968 110.2981 105.5462 117.924 121.3813 120.6836 116.7731 121.7619 121.4519 110.6924 109.8422 109.4009 110.5808 109.1319 107.114 110.8142 109.78 109.505 110.6192 109.1051 106.9298 110.4405 110.7526 108.9966 110.1237 109.4697 106.9802 110.5317 110.6864 109.0837 110.0577 109.3747 107.0278 112.8749 109.872 110.3587 108.6076 109.5461 105.2891 112.3577 110.037 110.3154 109.2467 109.1813 105.4647 116.8504 123.7236 119.3914 124.3356 118.0223 117.6241 124.1958 118.9523 116.8227 124.8574 106.5479 128.5947 106.7043 108.6483 108.6657 112.329 112.3844 107.9972 109.7742 110.9056 110.9418 108.3593 108.3451 108.4349 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 19 19 18 18 18 15 15 4 4 3 3 39 39 9 9 21 21 22 22 7 7 7 21 21 21 22 22 22 10 10 23 23 24 24 8 8 8 23 23 23 24 24 24 5 5 16 16 5 5 15 15 6 6 17 17 6 6 15 15 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 33 33 34 34 12 12 35 35 36 36 1 1 1 40 40 40 41 41 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 18 18 19 19 19 4 4 15 15 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 2 4 20 40 41 18 39 7 8 1 2 1 2 15 16 15 16 15 16 11 25 26 11 25 26 11 25 26 15 17 15 17 15 17 12 27 28 12 27 28 12 27 28 3 8 3 8 13 37 13 37 3 7 3 7 14 38 14 38 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 7 37 7 37 7 37 8 38 8 38 8 38 42 43 44 42 43 44 42 43 -0.3891 179.5757 179.0616 -59.6117 57.6592 178.6328 -2.5243 -176.5783 1.2639 179.3507 -0.6863 0.4702 -179.5668 159.9161 -18.88 -78.7313 102.4726 37.351 -141.4451 48.8703 171.2675 -71.4251 -73.1793 49.218 166.5254 171.1264 -66.4763 50.8311 164.1976 -14.5092 -73.6257 107.6675 41.4141 -137.2928 46.0771 168.5619 -74.3291 -75.8218 46.663 163.772 168.2751 -69.2401 47.8689 -153.4443 28.6155 25.3605 -152.5797 0.3836 178.7997 -178.3795 0.0366 -112.2556 65.5348 66.4555 -115.7541 -2.8388 179.1934 178.5146 0.5468 -61.4252 176.3078 58.8731 176.6097 54.3427 -63.092 59.0306 -63.2364 179.3289 -61.5854 176.214 58.7072 176.4194 54.2188 -63.288 59.0584 -63.1422 179.351 42.0238 -79.3582 164.9716 164.6594 43.2773 -72.3928 -77.9903 160.6276 44.9575 43.5149 -78.4499 165.5949 166.0836 44.1188 -71.8364 -76.6033 161.4319 45.4766 -12.3236 169.2545 109.7719 -68.6501 -135.7227 45.8554 -12.1613 165.8462 110.2516 -71.7409 -134.8828 43.1247 180.0009 -60.2882 60.2848 61.0432 -179.2459 -58.6729 -60.9886 58.7223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:20,19,11,12,13,9,14,10,16,5,17,6,7,8,15,18,3,4,2,1/E:(3,4)(5,7)(6,8)(9,11)(10,12)(13,14)/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:44OO1N2NCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s9;s10;s11;s12;s3s7s8;s7s13;s8s14;s1s2s4;s1;s19;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s4;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288161 0.000000 3.514240 2.853640 0.000000 2.224953 2.382786 1.373524 0.000000 6.940761 6.288239 3.589685 4.752924 0.000000 5.595106 5.962679 3.467871 3.764236 3.757181 0.000000 5.872662 5.056175 2.381377 3.664703 1.505592 3.243367 0.000000 4.873064 5.139058 2.498229 2.876844 2.984428 1.503392 2.537866 0.000000 8.176319 7.201625 4.734641 6.013056 1.535839 5.144487 2.521508 4.501066 0.000000 6.106208 6.952759 4.697334 4.649120 4.980018 1.535544 4.696235 2.521052 6.395365 0.000000 8.661770 7.510484 5.149044 6.488837 2.529608 5.386369 2.864982 5.093301 1.533982 6.739314 0.000000 6.749358 7.667402 5.297588 5.286473 4.943551 2.529420 5.083669 2.859568 6.348962 1.534096 6.974669 0.000000 7.783265 6.410509 4.367190 5.717917 2.992475 5.228856 2.500585 4.940816 2.525860 6.720306 1.536355 7.231353 0.000000 5.940096 6.900852 4.677570 4.562636 4.611997 2.993237 4.790702 2.497256 6.080042 2.530447 6.965652 1.536732 7.171334 0.000000 4.542872 4.158043 1.306459 2.320606 2.527850 2.521373 1.487953 1.490933 3.860416 3.858494 4.343662 4.341097 3.873540 3.875400 0.000000 6.334707 5.133432 2.913584 4.244016 2.508678 4.051896 1.342655 3.659920 2.859196 5.580079 2.528216 6.188028 1.498057 6.038837 2.469490 0.000000 5.064327 5.647913 3.268909 3.364290 3.472033 2.508685 3.461548 1.340279 4.987192 2.864284 5.880790 2.527525 5.927415 1.498810 2.472084 4.726976 0.000000 1.392002 1.205009 2.376166 1.408039 5.915230 5.105668 4.751783 4.284051 7.033075 5.942925 7.447257 6.624632 6.496674 5.847923 3.580517 5.088278 4.699156 0.000000 1.472618 2.699007 4.773641 3.597457 8.267570 7.028218 7.154981 6.335542 9.419198 7.518799 9.863681 8.185111 8.877835 7.359526 5.906972 7.482470 6.513125 2.417308 0.000000 2.343775 4.160880 5.857175 4.545386 9.230298 7.580869 8.206958 6.983513 10.492068 7.779930 11.005315 8.374195 10.108270 7.562289 6.843904 8.664133 6.987099 3.646008 1.512822 0.000000 7.349060 6.960228 4.137522 5.162361 1.110225 3.267784 2.141200 2.825967 2.182602 4.325562 2.915734 4.203653 3.580725 4.146551 2.892344 3.125553 3.293450 6.446269 8.745878 9.589710 0.000000 6.686656 6.182004 3.609623 4.614918 1.108755 4.099851 2.154612 2.999116 2.175924 5.150662 3.479792 4.873448 3.914788 4.223652 2.677208 3.315466 3.066812 5.750754 8.001852 8.902827 1.770438 0.000000 6.560059 6.663423 4.005946 4.589333 3.357514 1.111486 3.063788 2.134752 4.570529 2.184132 4.659769 2.919884 4.692480 3.583096 2.878282 3.763011 3.122321 5.926261 7.983705 8.622113 2.672403 3.928097 0.000000 5.213851 5.494027 3.296926 3.509770 4.324653 1.108952 3.447523 2.156317 5.619385 2.179356 5.639965 3.481929 5.195430 3.918205 2.668944 3.946021 3.318418 4.704533 6.569399 7.176775 4.003861 4.770958 1.767713 0.000000 9.036957 8.193995 5.662315 6.876821 2.176754 5.669219 3.463589 5.076381 1.104994 6.757535 2.180029 6.501532 3.488954 6.277592 4.689846 3.916098 5.377023 7.958477 10.316235 11.323425 2.436414 2.577752 5.010652 6.285872 0.000000 8.117174 6.953595 4.779795 6.061114 2.173608 5.856496 2.902891 5.007277 1.107887 7.142674 2.172851 7.081963 2.776526 6.610868 4.153567 3.131164 5.403062 6.921957 9.263199 10.406372 3.080945 2.425405 5.425918 6.269030 1.770751 0.000000 6.991043 7.791500 5.552471 5.567619 5.606802 2.176223 5.339236 3.461104 6.909258 1.105681 7.071109 2.179151 7.091983 3.492205 4.684429 6.073784 3.918478 6.823484 8.364786 8.599812 4.834761 5.924674 2.434196 2.583216 7.221018 7.753485 0.000000 5.466246 6.609703 4.729522 4.364383 5.713808 2.175456 5.248063 2.914328 7.183034 1.107121 7.547205 2.174081 7.363973 2.790424 4.163417 6.097559 3.150541 5.526221 6.815793 6.927970 5.199745 5.791630 3.082525 2.430345 7.627700 7.835160 1.768798 0.000000 9.637096 8.351980 6.136907 7.495212 3.491032 6.479890 3.916340 6.182640 2.179203 7.811716 1.105093 8.000004 2.178599 7.986822 5.403185 3.463700 6.918708 8.383644 10.791291 11.979272 3.881946 4.325452 5.717417 6.725514 2.497878 2.519118 8.106790 8.640400 0.000000 8.961509 8.007925 5.486874 6.757170 2.783836 5.016039 3.156601 5.008831 2.173844 6.271485 1.106860 6.539352 2.175173 6.764303 4.523414 2.929150 5.849590 7.824881 10.228667 11.288184 2.735467 3.832757 4.129938 5.303613 2.521735 3.089386 6.453374 7.161964 1.769699 0.000000 7.364501 8.505163 6.287027 6.130968 6.022235 3.490914 6.187423 3.911580 7.403202 2.179247 8.029989 1.105246 8.316495 2.178903 5.401177 7.278816 3.463973 7.408053 8.750301 8.763525 5.248625 5.911974 3.886957 4.328195 7.490001 8.145484 2.499231 2.516512 9.039048 7.545605 0.000000 7.556023 8.231222 5.647080 5.882596 4.545923 2.785844 4.943663 3.151121 5.811948 2.172840 6.421247 1.107370 6.885005 2.174707 4.520646 6.031350 2.926250 7.270463 9.016386 9.316045 3.645642 4.567002 2.741562 3.835695 5.821190 6.638996 2.514969 3.089153 7.386318 5.899229 1.769531 0.000000 7.957980 6.338817 4.664475 6.014774 3.593894 6.115305 3.119759 5.644831 2.919936 7.624351 2.181344 8.097123 1.112197 7.879935 4.414362 2.127194 6.546339 6.607556 8.935284 10.251998 4.380570 4.323971 5.681321 6.051979 3.883537 2.736847 8.073431 8.201262 2.427358 3.078695 9.196081 7.793643 0.000000 8.296072 6.907071 5.006343 6.293658 3.907632 5.563568 3.303901 5.544482 3.476441 7.036176 2.178339 7.705987 1.108392 7.825106 4.552310 2.146869 6.651120 7.026812 9.352279 10.583035 4.299754 4.904575 4.955855 5.380074 4.325881 3.829197 7.260851 7.678682 2.591057 2.423730 8.758955 7.352039 1.770746 0.000000 5.518014 6.815534 4.971505 4.541605 5.536561 3.597189 5.543806 3.120990 7.033081 2.928315 7.916247 2.181195 7.991232 1.111127 4.420603 6.754728 2.132510 5.683787 6.863465 6.870549 5.170641 5.089411 4.385024 4.331847 7.293099 7.483981 3.893246 2.757118 8.955407 7.757772 2.426222 3.077130 8.652729 8.635696 0.000000 6.763522 7.656206 5.407212 5.391053 4.793729 3.907230 5.277037 3.299920 6.145632 3.478478 7.189733 2.176908 7.588474 1.108972 4.554976 6.585003 2.146571 6.647836 8.152888 8.343054 4.309927 4.251001 4.299699 4.906681 6.168508 6.646577 4.324404 3.841222 8.139295 7.013530 2.589906 2.418955 8.259011 8.317606 1.769850 0.000000 5.852899 4.516368 2.739817 3.941458 3.507634 4.251933 2.127840 3.978942 3.940458 5.774615 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13234 0.85936 0.94663 0.88425 0.97482 1.18032 1.28463 0.15868 0.39699 0.48314 1.13245 0.85923 0.97562 0.82191 1.29139 1.06498 1.05896 0.41702 0.21192 0.37441 1.15987 0.83006 0.90192 0.75783 0.84803 1.15145 0.88133 -0.07712 0.20692 0.26961 1.15914 0.83114 0.82958 0.71569 0.91596 0.98800 1.20091 0.11137 0.17928 0.46694 1.17424 0.81413 0.72242 0.65423 0.88343 0.90149 0.90021 0.11146 0.15711 0.20877 1.17424 0.81414 0.72252 0.65550 0.91771 0.87421 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1.17443 0.81423 0.75253 0.59316 0.70835 0.89925 0.97637 0.02133 0.08802 0.19996 1.17420 0.81434 0.72735 0.67318 0.90420 0.89278 0.93458 0.17428 0.16251 0.22686 0.51209 0.27858 0.51371 0.25977 0.50961 0.26407 0.51201 0.25079 0.51607 0.27987 0.51339 0.27580 0.51524 0.27298 0.51423 0.27915 0.51620 0.27518 0.51462 0.28481 0.51580 0.27224 0.51398 0.27842 0.50853 0.27629 0.51261 0.27704 0.50981 0.27403 0.51200 0.27095 0.51684 0.23405 0.51967 0.23532 0.48361 0.19481 0.51412 0.25936 0.51393 0.25865 0.51123 0.27714 0.51070 0.25921 0.51076 0.25959 -0.7828 -4.3263 0.5964 4.4369 -103.9385 -123.8679 -116.6347 -5.7532 1.0449 0.1196 10.8752 -9.0542 -1.8210 -5.7532 1.0449 0.1196 86.8515 -30.8090 10.9356 -29.9795 16.5314 0.3250 1.2114 2.5206 7.3666 5.4666 -6099.1394 -3094.9398 -654.0389 131.6876 16.0451 -45.4747 197.7585 36.1419 180.9194 -1653.5378 -1234.5001 -609.7045 71.1559 37.8956 17.9646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,11,12,13,9,14,10,16,5,17,6,7,8,15,18,3,4,2,1/E:(3,4)(5,7)(6,8)(9,11)(10,12)(13,14)/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:44OO1N2NCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s9;s10;s11;s12;s3s7s8;s7s13;s8s14;s1s2s4;s1;s19;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s4;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363747 0.000000 3.569233 2.873426 0.000000 2.249506 2.378510 1.387332 0.000000 7.124016 6.535809 3.740305 4.890554 0.000000 5.615033 6.074628 3.583944 3.847864 3.518752 0.000000 5.928886 5.133017 2.405568 3.684372 1.529065 3.264722 0.000000 4.768596 5.105627 2.503728 2.818057 3.020437 1.529043 2.589372 0.000000 8.354675 7.437644 4.845817 6.123284 1.546366 5.003608 2.548619 4.549516 0.000000 6.016564 6.986438 4.782468 4.679605 4.826700 1.546442 4.750194 2.555661 6.317349 0.000000 8.744583 7.575969 5.182046 6.532418 2.543262 5.478656 2.915215 5.262588 1.545359 6.909861 0.000000 6.526518 7.601974 5.335818 5.225560 4.951732 2.545311 5.197411 2.902588 6.406790 1.545504 7.300719 0.000000 7.807733 6.373481 4.331894 5.703649 3.019380 5.475662 2.550058 5.106737 2.540177 7.007067 1.547322 7.574603 0.000000 5.591082 6.722413 4.664151 4.407062 4.863821 3.025307 4.951054 2.549974 6.327186 2.541505 7.362430 1.547085 7.470855 0.000000 4.568857 4.197303 1.330187 2.329166 2.588296 2.585979 1.491648 1.507526 3.900617 3.922280 4.403325 4.401203 3.913750 3.936363 0.000000 6.329392 5.063154 2.838752 4.200934 2.528076 4.320283 1.368742 3.800053 2.863529 5.857250 2.550914 6.475652 1.513881 6.257532 2.486402 0.000000 4.737845 5.454878 3.210550 3.156466 3.793432 2.530638 3.616803 1.366296 5.267327 2.868653 6.235983 2.546454 6.162030 1.517992 2.507760 4.882494 0.000000 1.416432 1.248705 2.406429 1.390106 6.117478 5.168772 4.810375 4.207072 7.224225 5.919893 7.520083 6.494126 6.495702 5.603256 3.603621 5.052840 4.440941 0.000000 1.487602 2.770550 4.833191 3.623092 8.494021 7.067617 7.234329 6.248192 9.647451 7.436906 9.962238 7.960086 8.903797 7.002108 5.948770 7.477867 6.197664 2.445115 0.000000 2.417943 4.263794 5.987052 4.655542 9.495713 7.671676 8.339514 6.962205 10.753950 7.742966 11.161166 8.176433 10.198537 7.231961 6.952166 8.730530 6.724344 3.727281 1.525955 0.000000 7.516952 7.144590 4.288917 5.316197 1.110632 3.041864 2.177473 3.039146 2.176998 4.258207 2.886322 4.472496 3.571248 4.730881 3.016617 3.141034 3.911842 6.616398 8.934853 9.843936 0.000000 6.982354 6.610979 3.855830 4.837171 1.107188 3.637237 2.168262 2.852642 2.190408 4.728335 3.501531 4.526751 3.961412 4.221408 2.719751 3.345233 3.223539 6.089533 8.372113 9.284205 1.769444 0.000000 6.609896 6.829091 4.147214 4.688788 2.982287 1.109545 3.114220 2.165857 4.348417 2.187428 4.797483 2.923337 5.059655 3.615969 2.957003 4.152517 3.165935 6.030134 8.062567 8.735881 2.228894 3.252453 0.000000 5.365900 5.700650 3.454892 3.690368 3.996753 1.107772 3.392533 2.163940 5.384173 2.192535 5.570120 3.500813 5.342796 3.946485 2.723443 4.154382 3.325633 4.877405 6.742599 7.409415 3.564520 4.338130 1.765530 0.000000 9.244237 8.465431 5.800371 7.015819 2.185985 5.453897 3.497336 5.137393 1.106920 6.616166 2.194550 6.550392 3.507231 6.598229 4.747093 3.931446 5.738367 8.179709 10.578902 11.620710 2.443046 2.570655 4.659106 5.957055 0.000000 8.316951 7.252499 4.875760 6.155811 2.181409 5.665236 2.887651 4.938945 1.108416 6.975148 2.177041 6.958710 2.762949 6.644485 4.132169 3.085067 5.491331 7.144049 9.537791 10.692313 3.083529 2.464505 5.157185 6.060056 1.782123 0.000000 6.948825 7.878058 5.663143 5.635485 5.350771 2.184814 5.383838 3.497800 6.749088 1.106334 7.217065 2.194725 7.425082 3.507821 4.754303 6.404699 3.933234 6.849315 8.333606 8.605937 4.594638 5.378966 2.440571 2.590388 6.949570 7.527646 0.000000 5.345906 6.596573 4.784379 4.376910 5.594429 2.183039 5.266647 2.922121 7.117714 1.108708 7.657186 2.177037 7.564511 2.764620 4.201932 6.292170 3.104509 5.465116 6.695735 6.867521 5.148810 5.484824 3.087454 2.451348 7.520890 7.700265 1.779770 0.000000 9.737313 8.440276 6.175545 7.545091 3.509991 6.565181 3.968699 6.338590 2.196400 7.972854 1.106475 8.309388 2.190106 8.368434 5.460149 3.486049 7.257925 8.474885 10.913525 12.152205 3.852739 4.356745 5.841405 6.663699 2.511400 2.546479 8.245750 8.746235 0.000000 8.970035 7.969672 5.478688 6.759662 2.763892 5.140538 3.188448 5.240726 2.175412 6.515465 1.108588 7.027093 2.183266 7.316696 4.583063 2.950899 6.319140 7.816642 10.231616 11.366549 2.664965 3.810005 4.338565 5.172064 2.541258 3.088881 6.665321 7.309026 1.780366 0.000000 7.129086 8.434510 6.334026 6.082077 6.029029 3.510618 6.300711 3.962282 7.457071 2.195418 8.357331 1.106118 8.664784 2.188785 5.468797 7.569241 3.485908 7.274030 8.501117 8.532800 5.502186 5.577098 3.883813 4.356089 7.532959 8.017690 2.509893 2.544564 9.352397 8.038236 0.000000 7.326800 8.155448 5.649612 5.789718 4.473471 2.766274 5.031743 3.152044 5.811041 2.176404 6.773685 1.108229 7.259506 2.181562 4.537083 6.333143 2.931660 7.127649 8.791186 9.116513 3.891442 4.032221 2.711159 3.820706 5.796961 6.421307 2.544082 3.089483 7.718314 6.473131 1.780338 0.000000 8.058680 6.408871 4.675864 6.045187 3.653366 6.340527 3.188771 5.764916 2.950951 7.866003 2.191153 8.335144 1.112200 8.065878 4.460905 2.145539 6.688823 6.690765 9.057080 10.417349 4.399619 4.419455 5.994919 6.247505 3.907002 2.748338 8.368013 8.383265 2.430850 3.084751 9.437884 8.030729 0.000000 8.211852 6.700152 4.891031 6.202105 3.916661 5.916558 3.334673 5.753313 3.492932 7.446424 2.194960 8.187650 1.108938 8.202571 4.577134 2.155207 6.919687 6.900449 9.239832 10.554998 4.264299 4.930932 5.498750 5.599626 4.352158 3.825690 7.759630 7.959549 2.619252 2.436698 9.254599 7.910907 1.765554 0.000000 5.142363 6.624367 4.983268 4.410796 5.821845 3.648914 5.710891 3.198912 7.307519 2.946205 8.287328 2.192414 8.257897 1.111323 4.510210 6.948521 2.156738 5.430383 6.464788 6.491762 5.728336 5.209167 4.428982 4.385561 7.646596 7.578270 3.903006 2.741792 9.316733 8.250236 2.436252 3.085743 8.828192 8.948990 0.000000 6.340212 7.405650 5.342344 5.172913 5.120310 3.926839 5.441409 3.326474 6.460279 3.494263 7.661035 2.193784 7.900991 1.108386 4.582441 6.787211 2.153702 6.334542 7.709266 7.916094 5.057598 4.293485 4.321472 4.923079 6.607039 6.686608 4.352438 3.825288 8.596125 7.692294 2.613162 2.436675 8.418475 8.724397 1.766479 0.000000 5.712437 4.232860 2.505556 3.765769 3.515593 4.635317 2.119118 4.086486 3.948315 6.138537 3.548351 6.891503 2.244623 6.592202 2.664239 1.097843 5.169521 4.382997 6.739076 8.059693 4.084738 4.224077 4.687827 4.264921 5.025350 4.062338 6.725183 6.392344 4.399126 3.895525 7.959832 6.910944 2.639053 2.520556 7.137214 7.219482 0.000000 4.507862 5.094286 3.115438 3.034962 4.035502 3.525848 3.791153 2.129163 5.365521 3.961224 6.420785 3.537249 6.250511 2.241147 2.704983 4.978450 1.100425 4.164797 5.890143 6.479924 4.423184 3.327312 4.104848 4.217639 5.895172 5.363636 5.032544 4.102045 7.384592 6.685721 4.393905 3.856593 6.602414 7.093536 2.662351 2.493564 5.215095 0.000000 2.326172 3.256816 2.117128 1.029913 5.047032 3.401685 4.050652 2.452169 6.423146 3.943113 6.959617 4.416889 6.311196 3.579413 2.568306 4.804922 2.544196 2.085947 3.812480 4.535274 5.322758 4.871954 4.368724 3.387278 7.209378 6.545080 4.946923 3.536564 8.011797 7.089920 5.190915 5.103290 6.749791 6.838295 3.458485 4.417448 4.521222 2.599961 0.000000 2.118206 2.725489 5.032209 3.951968 8.754019 7.313131 7.393199 6.629536 9.855641 7.776745 10.000436 8.480266 8.842566 7.660433 6.201422 7.464961 6.787190 2.703059 1.105498 2.198291 9.166333 8.767818 8.278641 6.828960 10.831446 9.789588 8.593519 7.032550 10.935185 10.229385 9.054371 9.294062 9.009870 9.049880 7.183524 8.447651 6.616598 6.575046 4.278508 0.000000 2.118293 2.694511 5.018759 3.948237 8.649920 7.635870 7.405477 6.644338 9.699398 8.104063 10.057375 8.506883 8.964969 7.417134 6.202725 7.596790 6.519323 2.688704 1.105316 2.198837 9.211253 8.476900 8.577587 7.386349 10.647694 9.463672 9.057551 7.449142 10.951220 10.440733 9.098621 9.272373 8.984766 9.360595 6.936722 8.011887 6.861453 6.035880 4.281076 1.788554 0.000000 3.390168 4.900433 6.927304 5.638530 10.507255 8.749177 9.309840 8.039771 11.723274 8.830362 12.087597 9.275780 11.057466 8.324041 7.958391 9.617932 7.812191 4.582262 2.165989 1.105315 10.886120 10.310698 9.809053 8.446002 12.616488 11.621884 9.673794 7.937701 13.055619 12.319071 9.610922 10.220632 11.222874 11.377300 7.566147 8.984480 8.886295 7.527376 5.599802 2.545513 2.545885 0.000000 2.673378 4.680467 6.102267 4.756351 9.425596 7.658028 8.392880 6.848166 10.707918 7.626077 11.262770 7.853136 10.401737 6.786247 6.969168 8.922101 6.398204 4.007402 2.179087 1.103633 9.790994 9.088355 8.720102 7.553943 11.517926 10.608281 8.544882 6.780659 12.254836 11.501369 8.154734 8.793242 10.604785 10.861343 5.983820 7.356765 8.356360 6.069326 4.501297 3.113126 2.547973 1.791139 0.000000 2.673904 4.698513 6.113689 4.759898 9.521705 7.336457 8.382370 6.834335 10.850118 7.277561 11.212145 7.824968 10.296494 7.052351 6.968416 8.810229 6.671856 4.017394 2.179567 1.103666 9.749118 9.361013 8.426400 7.009773 11.688538 10.900630 8.051436 6.320347 12.240710 11.309918 8.106027 8.816794 10.626224 10.594575 6.269352 7.830286 8.156457 6.606917 4.499453 2.547498 3.113795 1.791006 1.790654 0.000000 0.3950423 0.1879907 0.1363433 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 14196 NPrTT= 71368 LenC2= 12202 LenP2D= 38006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.14D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 238 239 239 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.352564948520 -882.310577843625 0.041987104894 -882.695273466439 -0.384695622814 -882.619983825453 0.075289640986 -882.798052558504 -0.178068733051 -882.832085215711 -0.034032657207 -882.833035767174 -0.000950551463 -882.833498220517 -0.000462453344 -882.833523463877 -0.000025243360 -882.833662089643 -0.000138625766 -882.833660164465 0.000001925179 -882.833662939431 -0.000002774966 -882.833662925947 0.000000013484 -882.833662972019 -0.000000046072 -882.833662977256 -0.000000005236 -882.833662977569 -0.000000000313 -882.833662977622 -0.000000000053 -882.833662977625 -0.000000000002 -882.833662978 18 8.791603410583e+02 -5.162854101892e+03 1.847834712209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07982101e-01 -1.70211301e+00 2.34650749e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002244579 -0.014073373 0.002627747 -0.006615110 0.064074231 -0.010910622 0.003705105 0.012213654 -0.002954687 0.006271597 0.008979887 -0.002097098 -0.006895966 -0.003815036 0.005707300 -0.003732558 -0.004920690 -0.009466016 0.013808851 -0.013768126 0.006847633 0.004049919 0.015788648 -0.010542998 -0.003544337 0.000181639 0.005019425 -0.000280439 -0.004665126 -0.005976302 -0.006055543 0.001861096 -0.001013989 -0.002126694 -0.006151276 0.000883494 -0.006491103 0.007504884 -0.003227500 -0.000030939 -0.009907430 0.006560829 -0.013242708 0.001989794 0.002684703 -0.003418699 0.013938009 -0.012910100 0.006029870 -0.010316516 0.015030030 -0.008213965 -0.064639159 0.010317025 -0.003427360 -0.003409119 0.000817245 0.008604928 -0.003074961 0.000553652 -0.001230834 -0.000672205 0.001722405 0.000073918 -0.000629585 -0.001125477 0.000416976 -0.000198909 -0.000891654 -0.000719669 0.000826783 0.000972569 -0.001046934 -0.000796896 0.000919774 0.000796752 0.000772788 -0.001031997 -0.000413617 -0.000314201 -0.000750121 0.001277604 0.000418889 0.001244948 -0.000942470 0.000972582 -0.000075797 0.000791088 -0.001698090 -0.000122059 0.000344981 -0.000925731 0.000374683 -0.000666354 0.001378909 -0.000430851 -0.001044351 0.000545811 -0.000778254 0.000501524 0.000799128 -0.000321688 0.000079240 -0.000966822 0.000973532 0.001038168 0.000136095 0.000252353 0.006451329 -0.002625325 -0.000025477 0.001752481 0.007102980 0.002156576 0.001341808 0.000783371 0.000557556 0.003818425 0.002602094 0.000614998 0.003766066 0.002067531 -0.001649455 0.005266632 0.002412477 -0.000466474 -0.001159116 0.000850825 0.003905135 -0.001133075 -0.000633529 -0.003974995 0.064639159 0.009484055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.845924993790 -882.845945578662 -0.000020584872 -882.845944658983 0.000000919679 -882.845945787382 -0.000001128399 -882.845945810477 -0.000000023095 -882.845945827176 -0.000000016699 -882.845945827974 -0.000000000798 -882.845945828019 -0.000000000045 -882.845945828013 0.000000000005 -882.845945828 9 8.783839925933e+02 -5.136794774988e+03 1.835257865033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789905 -18.737927 -14.051116 -14.028772 -10.034623 -9.948711 -9.939683 -9.918627 -9.910916 -9.906616 -9.905209 -9.901989 -9.900032 -9.899764 -9.893653 -9.892148 -9.891242 -9.889460 -9.889306 -9.888759 -0.998868 -0.924877 -0.912313 -0.789206 -0.760237 -0.746211 -0.697981 -0.682579 -0.679304 -0.668241 -0.664052 -0.597008 -0.571726 -0.561725 -0.555264 -0.537166 -0.531679 -0.523142 -0.488968 -0.469644 -0.456886 -0.449148 -0.433674 -0.428611 -0.409804 -0.397533 -0.390502 -0.386985 -0.382242 -0.379457 -0.374012 -0.367263 -0.357290 -0.350914 -0.347474 -0.345789 -0.343917 -0.339683 -0.334337 -0.327896 -0.325162 -0.303545 -0.298973 -0.291977 -0.288834 -0.281818 -0.280305 -0.273140 -0.264948 -0.239989 -0.235623 -0.224168 -0.220977 -0.214459 -0.176927 -0.064407 -0.034538 0.006500 0.035791 0.052636 0.069426 0.083459 0.096438 0.097563 0.098354 0.105035 0.107893 0.111453 0.113157 0.118077 0.129841 0.133184 0.136832 0.140303 0.148865 0.153279 0.158849 0.162482 0.166766 0.168057 0.171191 0.175861 0.180396 0.181862 0.185096 0.192156 0.193138 0.195077 0.197918 0.198817 0.203256 0.206085 0.212786 0.213981 0.221837 0.230078 0.244254 0.251398 0.258443 0.259037 0.266315 0.272833 0.274362 0.275360 0.284727 0.289139 0.291065 0.300957 0.306298 0.309731 0.313731 0.315015 0.318121 0.329517 0.332540 0.345061 0.347015 0.350830 0.360374 0.368475 0.370998 0.377865 0.382666 0.390075 0.395976 0.403792 0.409545 0.421560 0.431551 0.439558 0.446860 0.460301 0.461254 0.472895 0.474004 0.486214 0.490658 0.500684 0.517853 0.524059 0.537764 0.549403 0.552937 0.568115 0.573282 0.585295 0.604338 0.611801 0.623753 0.630280 0.643560 0.653893 0.678357 0.689825 0.706538 0.732387 0.756697 0.764081 0.778770 0.810689 0.820029 0.837210 0.854203 0.870000 0.881017 0.886813 0.895118 0.922508 0.935428 0.946538 0.954848 0.974004 0.980179 0.986648 0.994608 1.017426 1.026270 1.035191 1.066338 1.068542 1.084908 1.085314 1.087740 1.092160 1.110234 1.113392 1.123295 1.131293 1.150670 1.154841 1.166020 1.184765 1.200931 1.212706 1.228972 1.265166 1.271829 1.295195 1.320090 1.339332 1.386658 1.409159 1.424097 1.435744 1.445420 1.532100 1.663152 1.718203 22.368651 22.376216 22.495604 22.509748 22.569314 22.583793 22.602998 22.617972 22.622444 22.643831 22.658054 22.676462 22.689676 22.694111 22.740294 22.766450 31.455509 31.550148 41.521503 41.541369 29.116454 29.117501 22.044768 22.046386 15.959106 15.960066 15.953648 15.954311 15.955530 15.957681 15.956842 15.954602 15.958531 15.958245 15.956882 15.957617 15.956635 15.958307 15.955081 15.958411 2.382353 2.288715 2.622003 1.771821 1.460846 1.484212 1.522030 1.567682 1.443391 1.536750 1.477148 1.680021 1.450758 1.483012 1.459522 1.428862 1.566788 1.577614 1.493982 1.490851 1.196352 1.178066 1.135361 1.147071 1.023288 1.115427 1.166168 1.040047 2.230796 1.259842 1.015021 1.272890 1.347048 1.585681 1.172081 1.234307 1.168426 1.327307 1.157611 1.233642 1.236268 1.431503 2.016933 1.119009 1.371570 1.332809 1.132058 1.371218 1.358257 2.265347 1.463089 1.442989 2.013537 2.154784 1.651227 1.763842 1.415251 2.259784 1.774411 1.992896 1.563645 1.074471 1.162061 1.217714 1.198811 1.128853 1.180547 1.183683 1.065210 1.054840 1.037068 1.164883 1.412412 1.824986 1.203124 1.793960 1.258288 1.330437 1.055488 1.069458 1.270730 1.641303 1.408578 1.565416 1.437884 1.368669 1.053188 1.228688 1.353195 1.400851 1.225542 1.222307 1.317736 1.346988 1.229548 1.287444 1.492036 1.391747 1.475354 1.080409 1.524977 1.437279 1.398415 1.461538 1.310081 1.735873 1.494221 1.521670 1.509144 1.719116 1.550244 1.638440 1.560822 1.632519 1.807242 1.601333 1.478807 1.637769 1.666366 1.746544 1.736914 1.642945 1.965711 1.700850 1.694353 1.914813 2.245377 1.921907 2.245478 2.412804 1.901412 2.188278 2.244616 2.397840 2.430200 2.427680 2.526431 2.676253 2.214501 2.134967 1.976731 2.334593 2.820067 2.383954 2.533699 1.920040 2.496979 2.051849 2.137799 2.641300 2.468796 2.090663 2.001525 1.992319 2.033481 1.921538 2.090312 2.395582 2.390271 2.484399 2.354693 2.701841 2.889347 3.013642 2.744091 2.924910 2.843799 2.905442 3.068823 3.055358 3.075294 3.084041 3.036387 3.098941 2.956805 2.675605 3.057796 3.089099 2.612475 2.483106 2.629146 2.576364 2.624244 2.583621 2.627347 2.727204 2.754028 2.688946 2.808850 2.832523 2.696014 2.795101 2.736606 3.018894 2.700606 2.657421 2.668171 2.708027 3.024259 2.970908 3.617411 2.859618 2.850116 2.839669 2.917958 3.955168 5.075121 5.275376 57.397326 57.413005 57.405380 57.417546 57.412106 57.407605 57.411612 57.410894 57.381870 57.394973 57.381974 57.383049 57.379895 57.386250 57.394508 57.390219 80.088702 80.050819 105.847436 105.845900 8.783839925933D+02 PT3901.800S 2018-03-27T14:38:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.301160 -0.207893 0.070103 -0.398012 -0.527480 -0.541274 0.382737 0.305208 -0.424605 -0.410035 -0.413907 -0.415772 -0.436597 -0.437125 -0.248945 -0.367588 -0.369511 0.292614 -0.227631 -0.684277 0.209330 0.226520 0.226318 0.237204 0.204057 0.210811 0.211782 0.206618 0.208622 0.200565 0.211963 0.207602 0.215182 0.210341 0.216164 0.217056 0.249110 0.245018 0.321585 0.226518 0.227420 0.211631 0.230089 0.229647 0.00000 -9.94871 -9.93968 -9.91863 -9.91092 -9.90662 -9.90521 -9.90199 -9.90003 -9.89976 -9.89365 -9.89215 -9.89124 -9.88946 -9.88931 -9.88876 -0.99887 -0.92488 -0.91231 -0.78921 -0.76024 -0.74621 -0.69798 -0.68258 -0.67930 -0.66824 -0.66405 -0.59701 -0.57173 -0.56172 -0.55526 -0.53717 -0.53168 -0.52314 -0.48897 -0.46964 -0.45689 -0.44915 -0.43367 -0.42861 -0.40980 -0.39753 -0.39050 -0.38698 -0.38224 -0.37946 -0.37401 -0.36726 -0.35729 -0.35091 -0.34747 -0.34579 -0.34392 -0.33968 -0.33434 -0.32790 -0.32516 -0.30354 -0.29897 -0.29198 -0.28883 -0.28182 -0.28030 -0.27314 -0.26495 -0.23999 -0.23562 -0.22417 -0.22098 -0.21446 -0.17693 -0.06441 -0.03454 0.00650 0.03579 0.05264 0.06943 0.08346 0.09644 0.09756 0.09835 0.10504 0.10789 0.11145 0.11316 0.11808 0.12984 0.13318 0.13683 0.14030 0.14887 0.15328 0.15885 0.16248 0.16677 0.16806 0.17119 0.17586 0.18040 0.18186 0.18510 0.19216 0.19314 0.19508 0.19792 0.19882 0.20326 0.20608 0.21279 0.21398 0.22184 0.23008 0.24425 0.25140 0.25844 0.25904 0.26631 0.27283 0.27436 0.27536 0.28473 0.28914 0.29107 0.30096 0.30630 0.30973 0.31373 0.31501 0.31812 0.32952 0.33254 0.34506 0.34701 0.35083 0.36037 0.36847 0.37100 0.37786 0.38267 0.39008 0.39598 0.40379 0.40955 0.42156 0.43155 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-0.000003091 -0.000001476 0.000001877 -0.000007941 0.000005711 -0.000003427 -0.000000458 -0.000013101 -0.000002221 -0.000002315 -0.000016360 0.000002442 0.000000309 0.000022362 -0.000013274 -0.000005198 -0.000000270 -0.000022977 -0.000007304 -0.000011917 -0.000005498 0.000008752 0.000012594 -0.000000295 -0.000001738 0.000004994 0.000003096 0.000010608 0.000000749 0.000004032 0.000011585 -0.000013186 0.000002902 0.000019611 0.000006347 252.18339999999984 AuxInfo=1/0/N:20,19,11,12,13,9,14,10,16,5,17,6,7,8,15,18,3,4,2,1/E:(3,4)(5,7)(6,8)(9,11)(10,12)(13,14)/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:44OO1N2NCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s9;s10;s11;s12;s3s7s8;s7s13;s8s14;s1s2s4;s1;s19;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s4;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000285073 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,19,11,12,13,9,14,10,16,5,17,6,7,8,15,18,3,4,2,1/E:(3,4)(5,7)(6,8)(9,11)(10,12)(13,14)/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:44OO1N2NCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s9;s10;s11;s12;s3s7s8;s7s13;s8s14;s1s2s4;s1;s19;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s4;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11475.inp" -scrdir="/scratch/" chk=000285073-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 000285073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000215 0.000056 0.082439 0.026087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.813972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.3069549316 248 576 248 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,11,12,13,9,14,10,16,5,17,6,7,8,15,18,3,4,2,1/E:(3,4)(5,7)(6,8)(9,11)(10,12)(13,14)/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:44OO1N2NCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s9;s10;s11;s12;s3s7s8;s7s13;s8s14;s1s2s4;s1;s19;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s4;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363746 0.000000 3.569233 2.873426 0.000000 2.249506 2.378509 1.387332 0.000000 7.124016 6.535809 3.740305 4.890555 0.000000 5.615033 6.074628 3.583944 3.847865 3.518752 0.000000 5.928886 5.133017 2.405568 3.684372 1.529065 3.264723 0.000000 4.768596 5.105627 2.503728 2.818057 3.020437 1.529043 2.589372 0.000000 8.354676 7.437644 4.845817 6.123285 1.546367 5.003608 2.548620 4.549517 0.000000 6.016564 6.986438 4.782469 4.679605 4.826700 1.546442 4.750194 2.555662 6.317349 0.000000 8.744583 7.575970 5.182046 6.532418 2.543262 5.478655 2.915215 5.262587 1.545359 6.909861 0.000000 6.526518 7.601974 5.335819 5.225560 4.951732 2.545311 5.197411 2.902588 6.406790 1.545505 7.300718 0.000000 7.807734 6.373482 4.331894 5.703649 3.019380 5.475662 2.550058 5.106737 2.540177 7.007067 1.547322 7.574603 0.000000 5.591082 6.722413 4.664151 4.407062 4.863821 3.025308 4.951055 2.549975 6.327187 2.541506 7.362430 1.547085 7.470855 0.000000 4.568857 4.197303 1.330187 2.329166 2.588296 2.585979 1.491648 1.507526 3.900617 3.922280 4.403325 4.401203 3.913750 3.936364 0.000000 6.329393 5.063155 2.838753 4.200935 2.528075 4.320282 1.368742 3.800052 2.863529 5.857249 2.550914 6.475652 1.513881 6.257533 2.486402 0.000000 4.737846 5.454878 3.210550 3.156466 3.793432 2.530638 3.616803 1.366296 5.267327 2.868653 6.235982 2.546454 6.162030 1.517993 2.507760 4.882493 0.000000 1.416432 1.248705 2.406428 1.390105 6.117478 5.168772 4.810374 4.207072 7.224225 5.919893 7.520083 6.494126 6.495702 5.603256 3.603620 5.052841 4.440941 0.000000 1.487603 2.770549 4.833191 3.623092 8.494022 7.067618 7.234329 6.248192 9.647452 7.436907 9.962239 7.960086 8.903797 7.002109 5.948771 7.477867 6.197665 2.445116 0.000000 2.417944 4.263794 5.987052 4.655542 9.495714 7.671676 8.339514 6.962205 10.753951 7.742966 11.161167 8.176433 10.198538 7.231961 6.952167 8.730531 6.724344 3.727282 1.525956 0.000000 7.516952 7.144591 4.288918 5.316198 1.110631 3.041864 2.177473 3.039146 2.176998 4.258207 2.886322 4.472496 3.571248 4.730881 3.016618 3.141033 3.911842 6.616398 8.934854 9.843936 0.000000 6.982355 6.610980 3.855831 4.837172 1.107189 3.637237 2.168262 2.852643 2.190408 4.728335 3.501531 4.526750 3.961413 4.221408 2.719751 3.345233 3.223539 6.089534 8.372114 9.284206 1.769444 0.000000 6.609896 6.829092 4.147215 4.688788 2.982287 1.109546 3.114221 2.165857 4.348418 2.187428 4.797483 2.923336 5.059655 3.615969 2.957003 4.152516 3.165935 6.030134 8.062567 8.735881 2.228894 3.252453 0.000000 5.365900 5.700649 3.454892 3.690368 3.996752 1.107771 3.392533 2.163940 5.384173 2.192535 5.570119 3.500812 5.342796 3.946485 2.723443 4.154382 3.325633 4.877405 6.742599 7.409415 3.564520 4.338130 1.765530 0.000000 9.244237 8.465431 5.800371 7.015819 2.185985 5.453897 3.497336 5.137392 1.106920 6.616166 2.194549 6.550391 3.507230 6.598229 4.747093 3.931445 5.738366 8.179708 10.578902 11.620710 2.443046 2.570654 4.659105 5.957054 0.000000 8.316951 7.252499 4.875760 6.155811 2.181409 5.665236 2.887650 4.938944 1.108415 6.975148 2.177041 6.958709 2.762950 6.644485 4.132169 3.085067 5.491330 7.144049 9.537791 10.692313 3.083528 2.464504 5.157185 6.060056 1.782123 0.000000 6.948825 7.878058 5.663144 5.635485 5.350771 2.184814 5.383838 3.497801 6.749088 1.106334 7.217065 2.194725 7.425082 3.507821 4.754304 6.404699 3.933234 6.849315 8.333607 8.605937 4.594638 5.378966 2.440571 2.590388 6.949570 7.527646 0.000000 5.345906 6.596573 4.784378 4.376910 5.594428 2.183039 5.266647 2.922121 7.117715 1.108708 7.657186 2.177038 7.564511 2.764621 4.201932 6.292170 3.104510 5.465115 6.695735 6.867520 5.148811 5.484824 3.087454 2.451348 7.520890 7.700265 1.779770 0.000000 9.737314 8.440277 6.175546 7.545091 3.509991 6.565181 3.968700 6.338590 2.196399 7.972854 1.106475 8.309388 2.190106 8.368434 5.460150 3.486049 7.257925 8.474885 10.913525 12.152206 3.852738 4.356745 5.841405 6.663699 2.511399 2.546479 8.245750 8.746235 0.000000 8.970035 7.969673 5.478689 6.759663 2.763892 5.140538 3.188448 5.240726 2.175412 6.515465 1.108589 7.027093 2.183266 7.316696 4.583063 2.950898 6.319139 7.816642 10.231617 11.366550 2.664964 3.810004 4.338565 5.172064 2.541258 3.088881 6.665321 7.309026 1.780366 0.000000 7.129087 8.434511 6.334026 6.082077 6.029029 3.510619 6.300712 3.962283 7.457071 2.195419 8.357331 1.106119 8.664784 2.188785 5.468798 7.569241 3.485908 7.274031 8.501118 8.532800 5.502186 5.577098 3.883813 4.356089 7.532959 8.017690 2.509893 2.544565 9.352397 8.038236 0.000000 7.326800 8.155448 5.649613 5.789719 4.473471 2.766274 5.031743 3.152045 5.811042 2.176404 6.773686 1.108228 7.259507 2.181562 4.537084 6.333143 2.931660 7.127649 8.791187 9.116514 3.891442 4.032222 2.711159 3.820705 5.796962 6.421307 2.544082 3.089483 7.718315 6.473131 1.780337 0.000000 8.058680 6.408871 4.675864 6.045187 3.653365 6.340526 3.188771 5.764916 2.950950 7.866003 2.191153 8.335143 1.112200 8.065878 4.460905 2.145539 6.688823 6.690766 9.057081 10.417350 4.399618 4.419455 5.994919 6.247505 3.907001 2.748338 8.368013 8.383264 2.430850 3.084751 9.437884 8.030729 0.000000 8.211852 6.700152 4.891031 6.202105 3.916660 5.916558 3.334674 5.753313 3.492932 7.446424 2.194960 8.187650 1.108938 8.202572 4.577134 2.155207 6.919687 6.900449 9.239833 10.554999 4.264299 4.930932 5.498751 5.599626 4.352157 3.825689 7.759630 7.959549 2.619252 2.436698 9.254599 7.910907 1.765554 0.000000 5.142362 6.624367 4.983268 4.410796 5.821845 3.648914 5.710891 3.198912 7.307520 2.946205 8.287328 2.192414 8.257897 1.111323 4.510210 6.948521 2.156738 5.430383 6.464788 6.491762 5.728336 5.209168 4.428981 4.385560 7.646596 7.578270 3.903006 2.741792 9.316733 8.250236 2.436252 3.085743 8.828191 8.948989 0.000000 6.340212 7.405649 5.342344 5.172913 5.120310 3.926839 5.441409 3.326473 6.460280 3.494262 7.661035 2.193783 7.900991 1.108385 4.582441 6.787210 2.153701 6.334541 7.709266 7.916094 5.057598 4.293485 4.321472 4.923079 6.607039 6.686608 4.352438 3.825288 8.596125 7.692294 2.613162 2.436676 8.418475 8.724397 1.766479 0.000000 5.712438 4.232861 2.505556 3.765769 3.515593 4.635317 2.119118 4.086486 3.948315 6.138537 3.548351 6.891503 2.244623 6.592203 2.664239 1.097843 5.169522 4.382997 6.739076 8.059694 4.084738 4.224077 4.687827 4.264921 5.025350 4.062338 6.725184 6.392344 4.399127 3.895526 7.959833 6.910944 2.639053 2.520556 7.137214 7.219482 0.000000 4.507862 5.094285 3.115438 3.034963 4.035501 3.525847 3.791152 2.129162 5.365521 3.961224 6.420785 3.537248 6.250511 2.241147 2.704983 4.978450 1.100424 4.164797 5.890143 6.479925 4.423184 3.327312 4.104848 4.217638 5.895171 5.363636 5.032544 4.102044 7.384592 6.685720 4.393905 3.856593 6.602414 7.093536 2.662350 2.493563 5.215095 0.000000 2.326172 3.256815 2.117128 1.029913 5.047032 3.401685 4.050651 2.452168 6.423146 3.943113 6.959617 4.416889 6.311196 3.579413 2.568306 4.804922 2.544196 2.085947 3.812481 4.535274 5.322758 4.871954 4.368724 3.387277 7.209377 6.545080 4.946923 3.536564 8.011797 7.089920 5.190916 5.103290 6.749790 6.838294 3.458484 4.417447 4.521222 2.599961 0.000000 2.118206 2.725489 5.032208 3.951967 8.754019 7.313130 7.393199 6.629535 9.855642 7.776745 10.000436 8.480266 8.842566 7.660433 6.201422 7.464962 6.787190 2.703059 1.105498 2.198291 9.166333 8.767818 8.278641 6.828960 10.831446 9.789588 8.593519 7.032549 10.935185 10.229385 9.054371 9.294062 9.009870 9.049880 7.183523 8.447650 6.616599 6.575046 4.278508 0.000000 2.118292 2.694511 5.018759 3.948237 8.649920 7.635870 7.405477 6.644337 9.699398 8.104063 10.057376 8.506883 8.964969 7.417134 6.202725 7.596790 6.519323 2.688704 1.105315 2.198838 9.211253 8.476901 8.577587 7.386349 10.647694 9.463672 9.057551 7.449141 10.951220 10.440733 9.098621 9.272374 8.984766 9.360595 6.936722 8.011886 6.861453 6.035881 4.281076 1.788554 0.000000 3.390167 4.900431 6.927303 5.638530 10.507255 8.749176 9.309839 8.039770 11.723274 8.830362 12.087597 9.275780 11.057466 8.324041 7.958390 9.617932 7.812191 4.582261 2.165988 1.105315 10.886120 10.310698 9.809053 8.446001 12.616487 11.621884 9.673794 7.937700 13.055618 12.319070 9.610922 10.220631 11.222874 11.377299 7.566147 8.984479 8.886295 7.527375 5.599802 2.545513 2.545885 0.000000 2.673377 4.680466 6.102266 4.756351 9.425596 7.658027 8.392880 6.848166 10.707918 7.626077 11.262769 7.853136 10.401737 6.786246 6.969168 8.922100 6.398205 4.007401 2.179086 1.103633 9.790994 9.088356 8.720102 7.553942 11.517926 10.608281 8.544882 6.780658 12.254836 11.501369 8.154735 8.793242 10.604785 10.861343 5.983820 7.356765 8.356360 6.069326 4.501297 3.113125 2.547972 1.791138 0.000000 2.673904 4.698512 6.113688 4.759897 9.521704 7.336457 8.382370 6.834334 10.850118 7.277561 11.212144 7.824968 10.296494 7.052351 6.968415 8.810228 6.671855 4.017393 2.179566 1.103666 9.749118 9.361012 8.426400 7.009772 11.688537 10.900629 8.051437 6.320346 12.240710 11.309917 8.106028 8.816793 10.626223 10.594575 6.269351 7.830286 8.156457 6.606917 4.499453 2.547498 3.113795 1.791006 1.790654 0.000000 C16H24N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:20,19,11,12,13,9,14,10,16,5,17,6,7,8,15,18,3,4,2,1/E:(3,4)(5,7)(6,8)(9,11)(10,12)(13,14)/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:44OO1N2NCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s9;s10;s11;s12;s3s7s8;s7s13;s8s14;s1s2s4;s1;s19;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s4;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3950424 0.1879907 0.1363433 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= 14196 NPrTT= 71368 LenC2= 12202 LenP2D= 38006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.14D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 238 239 239 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.378257949009 -882.263226995354 0.115030953654 -882.684203582988 -0.420976587634 -882.587556652194 0.096646930794 -882.783832934902 -0.196276282707 -882.844365772132 -0.060532837230 -882.845103556126 -0.000737783995 -882.845833397403 -0.000729841277 -882.845876580663 -0.000043183260 -882.845879466296 -0.000002885633 -882.845922762785 -0.000043296489 -882.845922758225 0.000000004560 -882.845922980215 -0.000000221989 -882.845923075752 -0.000000095537 -882.845923094495 -0.000000018743 -882.845923095557 -0.000000001061 -882.845923095788 -0.000000000231 -882.845923095766 0.000000000022 -882.845923096 18 8.783840384559e+02 -5.136794795101e+03 1.835257878618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410987. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.51D+02 1.57D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.48D+02 4.02D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 3.80D-01 5.14D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.90D-04 1.17D-03. 66 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.80D-08 1.83D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.82D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 6.14D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.002 8.225 211.928 -6.861 -12.306 142.844 411.027 7.617 370.135 -26.130 -36.320 253.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3803.700S 2018-03-27T14:54:44.000+02:00 -18.78991 -18.73793 -14.05112 -14.02877 -10.03462 -9.94871 -9.93967 -9.91864 -9.91092 -9.90662 -9.90521 -9.90199 -9.90003 -9.89976 -9.89365 -9.89215 -9.89124 -9.88946 -9.88930 -9.88876 -0.99887 -0.92488 -0.91231 -0.78921 -0.76024 -0.74621 -0.69798 -0.68258 -0.67930 -0.66824 -0.66405 -0.59701 -0.57172 -0.56172 -0.55526 -0.53717 -0.53168 -0.52314 -0.48897 -0.46964 -0.45689 -0.44915 -0.43367 -0.42861 -0.40980 -0.39753 -0.39050 -0.38698 -0.38224 -0.37946 -0.37401 -0.36726 -0.35729 -0.35091 -0.34747 -0.34579 -0.34392 -0.33968 -0.33434 -0.32790 -0.32516 -0.30355 -0.29897 -0.29198 -0.28883 -0.28182 -0.28031 -0.27314 -0.26495 -0.23999 -0.23562 -0.22417 -0.22097 -0.21446 -0.17693 -0.06441 -0.03453 0.00650 0.03580 0.05263 0.06942 0.08347 0.09644 0.09756 0.09836 0.10504 0.10790 0.11146 0.11316 0.11809 0.12985 0.13320 0.13683 0.14031 0.14887 0.15328 0.15885 0.16248 0.16678 0.16806 0.17120 0.17587 0.18040 0.18187 0.18510 0.19216 0.19315 0.19507 0.19792 0.19882 0.20326 0.20609 0.21278 0.21399 0.22184 0.23009 0.24428 0.25142 0.25845 0.25901 0.26633 0.27284 0.27436 0.27537 0.28475 0.28914 0.29107 0.30096 0.30631 0.30973 0.31376 0.31502 0.31814 0.32951 0.33255 0.34507 0.34705 0.35082 0.36039 0.36853 0.37102 0.37786 0.38268 0.39012 0.39601 0.40379 0.40956 0.42156 0.43156 0.43958 0.44687 0.46031 0.46127 0.47291 0.47402 0.48622 0.49066 0.50069 0.51787 0.52404 0.53779 0.54944 0.55294 0.56812 0.57330 0.58527 0.60434 0.61182 0.62375 0.63027 0.64356 0.65388 0.67835 0.68984 0.70658 0.73237 0.75669 0.76409 0.77879 0.81072 0.82001 0.83721 0.85419 0.87000 0.88101 0.88681 0.89512 0.92252 0.93543 0.94654 0.95485 0.97401 0.98018 0.98665 0.99461 1.01743 1.02629 1.03519 1.06635 1.06854 1.08490 1.08532 1.08774 1.09217 1.11025 1.11339 1.12331 1.13130 1.15069 1.15483 1.16602 1.18478 1.20094 1.21270 1.22897 1.26516 1.27183 1.29521 1.32010 1.33933 1.38667 1.40917 1.42410 1.43575 1.44542 1.53213 1.66315 1.71819 22.36866 22.37622 22.49560 22.50975 22.56931 22.58379 22.60300 22.61797 22.62245 22.64383 22.65805 22.67646 22.68967 22.69411 22.74029 22.76645 31.45551 31.55015 41.52150 41.54137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.314788 -0.246022 0.022975 -0.383946 -0.514930 -0.526779 0.337982 0.268201 -0.418743 -0.410952 -0.408325 -0.407446 -0.441726 -0.435268 -0.167663 -0.350841 -0.363775 0.296008 -0.219111 -0.674910 0.201036 0.230319 0.222513 0.236342 0.202072 0.207403 0.210193 0.204998 0.208720 0.199290 0.211169 0.205839 0.215406 0.214690 0.216689 0.221466 0.257295 0.245079 0.330393 0.226134 0.227527 0.210885 0.227297 0.227304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.314788 -0.246022 0.022975 -0.053553 -0.083575 -0.067925 0.337982 0.268201 -0.009267 0.004239 -0.000315 0.009563 -0.011630 0.002887 -0.167663 -0.093546 -0.118696 0.296008 0.234550 -0.009424 0.00000 -3.10347859e-01 1.82223492e+00 9.27674659e-02 2.67001851e+02 8.22465784e+00 2.11928219e+02 -6.86096846e+00 -1.23055188e+01 1.42844348e+02 -15.6138 -7.2993 -0.9746 0.0006 0.0008 0.0008 11.8312 17.6824 36.6721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2179 12.9005 36.6493 42.4460 47.5057 61.3251 69.0351 87.0852 121.3512 129.5717 143.8950 176.6231 218.8922 219.2298 230.9271 250.7734 256.7902 266.1941 296.7410 308.1815 333.3892 352.7115 421.4917 434.2317 442.2204 460.9199 493.3434 530.3846 544.5759 609.2195 638.1305 685.9645 689.9516 698.2161 719.7289 739.3337 799.7393 800.2365 805.4413 817.5485 840.1548 847.2928 861.2796 867.1948 894.5118 924.5832 926.5639 929.4732 930.4182 952.3600 966.5408 994.3108 1024.1624 1053.3986 1069.4268 1073.9955 1076.4333 1079.4885 1101.1799 1105.2997 1111.4817 1130.1639 1133.4942 1138.6823 1140.0613 1164.8476 1170.3615 1172.0004 1233.4741 1239.6142 1248.5655 1252.5595 1267.3207 1277.6300 1305.9217 1308.9717 1333.9856 1334.2270 1336.0863 1337.7159 1345.4754 1345.9889 1355.6285 1356.9749 1364.5132 1398.1225 1449.0161 1451.4527 1455.8955 1460.2920 1463.0844 1465.7979 1468.6382 1470.1853 1472.9226 1474.8102 1477.6856 1492.0250 1522.9099 1647.8239 1657.5733 1687.2176 2944.3271 2952.5918 2953.1525 2966.6478 2976.4548 2978.5690 2979.7234 2981.1321 2993.9455 3001.6020 3005.7533 3009.1980 3017.1974 3018.5592 3037.7949 3042.4723 3047.3072 3050.5309 3062.5404 3091.1261 3091.3302 3104.3260 3122.8546 3405.1984 2.4970 3.0460 3.2268 3.6652 3.2723 4.6589 4.0093 2.8975 3.4638 2.7796 2.7774 4.1793 2.7766 4.3075 2.7251 1.1994 3.6678 3.0773 2.3776 1.9843 3.6429 3.6469 2.8607 2.8863 3.0336 2.8049 3.5137 3.7375 3.3955 4.3816 2.4693 4.4851 2.0369 2.3080 3.6601 2.6505 1.1329 1.3537 1.3931 2.9592 3.2579 2.2294 1.5269 1.9512 2.7660 2.1623 1.8265 1.4438 1.7203 2.6725 3.3319 4.2135 2.8599 3.1058 1.7303 1.8667 1.9939 2.3994 1.5395 1.5354 2.2017 1.2113 1.4747 2.1645 1.4701 2.3617 1.5406 1.5452 1.3106 1.2805 1.1297 1.4954 1.2369 2.0422 1.3056 1.2798 1.3891 1.5290 1.8372 1.6290 1.5015 1.5578 1.4010 1.4777 1.8024 1.2649 1.1017 1.0976 1.0882 1.0880 1.0409 1.6428 1.1297 1.0871 1.0948 1.0933 1.0730 1.1108 7.2065 6.6795 6.6895 10.9861 1.0653 1.0652 1.0646 1.0616 1.0654 1.0660 1.0624 1.0632 1.0356 1.0896 1.0581 1.0918 1.0955 1.0929 1.0990 1.0983 1.1042 1.1040 1.1067 1.0985 1.0909 1.1024 1.0905 1.0750 0.0001 0.0003 0.0026 0.0039 0.0044 0.0103 0.0113 0.0129 0.0301 0.0275 0.0339 0.0768 0.0784 0.1220 0.0856 0.0444 0.1425 0.1285 0.1234 0.1110 0.2386 0.2673 0.2994 0.3207 0.3495 0.3511 0.5039 0.6195 0.5933 0.9582 0.5924 1.2434 0.5713 0.6629 1.1171 0.8536 0.4269 0.5108 0.5325 1.1653 1.3549 0.9430 0.6673 0.8646 1.3040 1.0891 0.9239 0.7349 0.8774 1.4281 1.8339 2.4544 1.7674 2.0305 1.1660 1.2686 1.3612 1.6474 1.0999 1.1052 1.6026 0.9116 1.1163 1.6535 1.1258 1.8881 1.2434 1.2505 1.1748 1.1593 1.0376 1.3823 1.1705 1.9640 1.3118 1.2920 1.4564 1.6036 1.9323 1.7175 1.6015 1.6628 1.5169 1.6031 1.9772 1.4567 1.3629 1.3624 1.3590 1.3669 1.3128 2.0797 1.4356 1.3844 1.3995 1.4010 1.3804 1.4570 9.8475 10.6860 10.8290 18.4261 5.4411 5.4711 5.4705 5.5046 5.5610 5.5722 5.5576 5.5670 5.4693 5.7841 5.6321 5.8249 5.8758 5.8674 5.9753 5.9900 6.0411 6.0531 6.1155 6.1842 6.1421 6.2595 6.2659 7.3443 0.3620 0.0765 0.3886 0.1728 1.6796 2.2825 0.7108 1.3493 1.3862 1.5625 2.4062 1.6537 2.8016 1.0950 8.6145 0.6066 5.2532 2.2990 1.9622 0.8052 3.7381 8.1764 6.4838 3.1465 1.2856 3.1034 0.7338 5.4453 0.8968 3.1818 22.8919 2.2669 41.1157 27.3866 15.2309 4.6325 8.5793 11.3507 6.0653 9.2340 5.5434 9.4731 4.9225 3.8328 11.3251 5.3400 18.5203 2.0695 11.4618 7.1905 70.6787 119.0670 122.8682 48.4430 27.0182 8.6692 24.8032 53.7782 10.3733 5.8456 18.1623 18.1802 87.7079 64.3461 4.8917 379.8418 25.1265 24.3580 0.0726 1.8895 0.0488 13.7646 3.0276 41.3688 2.7042 0.4732 1.8516 1.1469 0.6303 6.9250 2.6739 4.7784 10.5284 5.4029 4.5277 31.8355 3.6472 7.6534 6.3947 34.7278 11.8945 269.5529 50.2518 25.6756 0.6151 8.0374 1.3624 28.2952 51.3929 39.7502 3.6551 424.3075 36.5765 46.3546 24.4610 23.8832 26.8333 29.3190 34.7500 24.1236 24.4593 55.2474 32.9960 43.5072 22.4273 18.2021 71.6853 61.2428 72.0912 59.9795 9.9422 37.6791 13.4314 48.0529 6.2365 44.8088 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.05 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 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