Gaussian 09 GINC-KIMIK2035 CBGUSER 000254524 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:17,22,15,16,20,21,6,12,13,18,19,5,7,9,10,14,3,4,8,11,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:42O1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s3s7;s4;s4;s2s9;s10;s10;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16766.inp" -scrdir="/scratch/" chk=000254524.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 000254524 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 16 16 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 8 11 4 5 8 23 9 10 24 6 25 26 7 27 28 8 29 30 11 31 32 12 13 14 15 33 16 34 18 19 17 35 17 36 37 20 38 21 39 22 40 22 41 42 1.2052 1.2097 1.5426 1.5395 1.5312 1.1224 1.5392 1.5164 1.1316 1.5428 1.1046 1.1031 1.5338 1.1026 1.1049 1.5167 1.106 1.1054 1.5173 1.1116 1.1076 1.4022 1.4043 1.5 1.3979 1.0877 1.3969 1.0901 1.4011 1.402 1.3978 1.0885 1.3987 1.089 1.0877 1.3974 1.0889 1.3979 1.0924 1.3995 1.0886 1.3983 1.089 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 3 3 3 9 9 10 3 3 3 6 6 25 5 5 5 7 7 27 6 6 6 8 8 29 1 1 3 4 4 4 11 11 31 4 4 12 2 2 9 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 8 23 8 23 23 9 10 24 10 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 3 7 7 11 31 32 31 32 32 12 13 13 9 14 14 15 33 33 16 34 34 18 19 19 17 35 35 17 36 36 16 37 37 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 116.3113 112.1644 107.3289 105.1027 108.8179 106.7102 112.8464 109.8293 106.7522 112.2307 106.2816 108.6084 106.7363 111.1095 111.0535 110.3852 111.5437 106.0808 106.8113 111.1962 110.5571 111.5522 110.5944 106.1884 106.4636 112.1565 112.4843 109.9424 110.6477 105.2058 125.3224 124.7511 109.924 111.6039 109.4386 110.7734 108.041 110.9059 105.8685 121.9232 118.8307 119.2448 122.7828 121.5016 115.7155 120.299 120.2169 119.4834 120.3235 120.0032 119.6681 121.5229 118.4271 120.0412 120.2437 119.8108 119.9454 120.1984 119.8081 119.9931 119.6897 120.1831 120.1268 119.8455 120.4133 119.737 119.9431 119.5956 120.46 120.0944 119.9456 119.9598 119.9815 119.8975 120.1197 120.0871 119.9281 119.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 5 5 5 8 8 8 23 23 23 4 4 4 8 8 8 23 23 23 4 4 5 5 23 23 3 3 3 10 10 10 24 24 24 3 3 9 9 24 24 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 29 29 30 30 4 4 31 31 32 32 4 4 13 13 4 4 12 12 2 2 9 9 10 10 33 33 10 10 34 34 11 11 19 19 11 11 18 18 12 12 35 35 13 13 36 36 14 14 38 38 14 14 39 39 18 18 40 40 19 19 41 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 10 24 9 10 24 9 10 24 6 25 26 6 25 26 6 25 26 1 7 1 7 1 7 11 31 32 11 31 32 11 31 32 12 13 12 13 12 13 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 1 3 1 3 1 3 2 14 2 14 2 14 15 33 15 33 16 34 16 34 18 19 18 19 17 35 17 35 17 36 17 36 20 38 20 38 21 39 21 39 16 37 16 37 15 37 15 37 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 42 -55.5603 70.4794 -171.9535 65.4565 -168.5038 -50.9367 -177.6494 -51.6097 65.9574 145.84 25.4427 -92.3817 21.1337 -99.2636 142.9121 -92.8578 146.7449 28.9205 40.8349 -139.7149 168.1124 -12.4375 -76.4296 103.0205 -168.76 -49.2229 67.1358 66.5 -173.9629 -57.6042 -52.0874 67.4497 -176.1916 -77.9428 101.6274 48.4458 -131.9839 165.652 -14.7777 -22.3058 -144.2276 98.0754 98.5549 -23.3669 -141.0639 -143.7737 94.3045 -23.3926 14.4187 -105.8697 135.7684 136.1159 15.8275 -102.5344 -105.9386 133.773 15.4111 178.2715 -1.1825 -60.0217 120.5243 55.7569 -123.6971 27.7067 -152.2327 -92.6534 87.4072 151.7363 -28.2032 179.2876 -1.0125 -0.2809 179.419 -179.2897 1.5354 0.2922 -178.8826 137.3705 -41.5532 -42.6892 138.3871 0.0331 179.9098 -179.669 0.2077 -0.0556 -179.7932 179.122 -0.6156 -179.4042 -0.1546 -0.4976 178.752 179.9136 0.3258 0.9734 -178.6144 0.2059 179.9709 -179.6707 0.0944 -0.1945 -179.9597 179.5426 -0.2226 -0.2292 179.6159 -179.4839 0.3611 -0.7212 179.7005 178.8629 -0.7153 0.4817 -179.7862 -179.3633 0.3688 -0.0049 -179.7368 179.5724 -0.1595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13189 LenP2D= 41918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.80D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00229 0.00309 0.00339 0.00398 0.00537 0.00656 0.01497 0.01599 0.01706 0.02042 0.02064 0.02085 0.02088 0.02101 0.02102 0.02105 0.02109 0.02111 0.02114 0.02115 0.02117 0.02117 0.02121 0.02127 0.02193 0.02232 0.03279 0.03507 0.03680 0.04044 0.04101 0.04508 0.04672 0.04892 0.05164 0.05247 0.05505 0.05779 0.06000 0.06570 0.06826 0.06926 0.06998 0.08541 0.09458 0.09518 0.10803 0.12820 0.14631 0.15918 0.15943 0.15996 0.15999 0.16000 0.16000 0.16001 0.16005 0.16024 0.16041 0.16459 0.18895 0.20480 0.21384 0.21999 0.22001 0.22002 0.22009 0.22403 0.23528 0.23610 0.24134 0.24846 0.25044 0.25148 0.26675 0.26969 0.27535 0.27965 0.28617 0.29324 0.29416 0.30248 0.30512 0.30801 0.31373 0.31826 0.32412 0.32693 0.33031 0.33098 0.33168 0.33373 0.33396 0.33656 0.33826 0.34542 0.34808 0.34888 0.34930 0.34948 0.34979 0.35028 0.35051 0.35137 0.35226 0.41592 0.41654 0.41742 0.41899 0.45180 0.45501 0.45615 0.45725 0.45835 0.45851 0.46046 0.48330 0.89268 1.01174 RFO step: Lambda=-3.44501252D-08. 1 2 0.00128684 0.00000061 0.00000035 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.37145 2.39032 2.94346 2.93227 2.92043 2.10642 2.92393 2.89513 2.09169 2.94107 2.09351 2.08268 2.92802 2.08474 2.09107 2.90465 2.09596 2.08586 2.90235 2.09794 2.09064 2.68283 2.67955 2.84442 2.66976 2.07340 2.66955 2.07169 2.68583 2.68658 2.67169 2.07160 2.67207 2.07109 2.07088 2.66718 2.06927 2.66128 2.06945 2.67283 2.07027 2.67656 2.07007 2.07082 2.09609 1.98120 1.86210 1.80597 1.86908 1.83053 1.95589 1.93907 1.85019 1.97457 1.85709 1.87894 1.81080 1.92733 1.96390 1.91375 1.96675 1.88113 1.81644 1.96494 1.91512 1.96996 1.92076 1.87653 1.82902 1.94259 2.01074 1.87831 1.93818 1.86214 2.18795 2.19134 1.90385 1.96772 1.91552 1.94824 1.86875 1.90301 1.85556 2.13040 2.08937 2.06297 2.11196 2.10155 2.06952 2.11136 2.09583 2.07598 2.11336 2.07749 2.09212 2.14162 2.06394 2.07759 2.09814 2.09133 2.09371 2.09688 2.09123 2.09500 2.08362 2.09947 2.10007 2.10147 2.10154 2.08015 2.10424 2.05846 2.12049 2.09585 2.09380 2.09354 2.09466 2.09444 2.09409 2.09255 2.09460 2.09603 -0.98439 1.24350 -3.00334 1.16388 -2.89142 -0.85507 -3.11191 -0.88402 1.15233 2.82277 0.77333 -1.32943 0.59202 -1.45742 2.72300 -1.33631 2.89744 0.79467 0.53816 -2.59356 2.83862 -0.29310 -1.48791 1.66356 -2.84176 -0.76034 1.29234 1.23260 -2.96916 -0.91648 -0.82701 1.25441 -2.97610 -1.30482 1.80436 0.91289 -2.26111 2.95972 -0.21428 -0.67905 -2.81817 1.37585 1.37982 -0.75929 -2.84846 -2.80814 1.33594 -0.75323 0.49035 -1.53495 2.62555 2.62616 0.60086 -1.52183 -1.56066 2.69723 0.57454 3.02886 -0.12263 -1.18502 1.94667 0.84712 -2.30437 0.15419 -3.00624 -1.95418 1.16858 2.32826 -0.83217 3.10609 -0.04235 -0.00357 3.13117 -3.10289 0.06115 0.00755 -3.11160 3.06333 -0.06903 -0.05954 3.09129 -0.00319 3.13720 -3.13801 0.00238 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0.00010 0.00008 0.00058 0.00058 0.00072 0.00073 0.00004 0.00004 0.00006 0.00005 -0.00003 -0.00006 0.00000 -0.00003 -0.00005 -0.00002 -0.00006 -0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00003 0.00001 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00006 0.00010 0.00003 0.00007 0.00004 0.00004 0.00009 0.00009 -0.00001 -0.00001 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00008 -0.00001 -0.00004 0.00006 0.00006 0.00000 0.00006 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00005 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00011 0.00002 -0.00003 -0.00007 0.00002 0.00002 0.00024 -0.00001 -0.00022 -0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00008 -0.00008 0.00008 -0.00005 -0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00012 -0.00018 0.00030 0.00005 -0.00002 0.00003 0.00000 -0.00006 -0.00001 0.00007 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00097 0.00088 0.00097 0.00096 0.00087 0.00096 0.00093 0.00084 0.00094 -0.00006 -0.00007 -0.00010 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00019 -0.00015 -0.00008 -0.00004 -0.00016 -0.00013 -0.00026 -0.00051 -0.00054 -0.00043 -0.00067 -0.00070 -0.00027 -0.00052 -0.00054 0.00057 0.00103 0.00061 0.00107 0.00046 0.00092 0.00003 -0.00002 0.00000 0.00007 0.00002 0.00004 0.00007 0.00002 0.00004 -0.00006 -0.00019 -0.00016 -0.00005 -0.00018 -0.00015 -0.00005 -0.00018 -0.00015 0.00011 0.00007 0.00023 0.00020 0.00022 0.00019 0.00081 0.00047 0.00096 0.00062 0.00085 0.00051 0.00031 0.00023 -0.00015 -0.00022 -0.00029 -0.00033 0.00015 0.00011 0.00050 0.00054 0.00084 0.00088 0.00004 0.00003 0.00012 0.00011 -0.00006 -0.00007 -0.00002 -0.00002 -0.00002 0.00000 -0.00006 -0.00004 -0.00001 -0.00007 0.00002 -0.00004 0.00006 0.00000 0.00007 0.00001 -0.00005 0.00001 -0.00005 0.00001 0.00005 0.00009 0.00003 0.00008 0.00002 0.00004 0.00009 0.00010 0.00000 -0.00001 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00004 2.37136 2.39030 2.94342 2.93233 2.92049 2.10642 2.92400 2.89510 2.09168 2.94109 2.09353 2.08267 2.92800 2.08474 2.09107 2.90465 2.09594 2.08588 2.90231 2.09799 2.09059 2.68286 2.67955 2.84444 2.66974 2.07340 2.66957 2.07168 2.68584 2.68659 2.67171 2.07160 2.67206 2.07109 2.07088 2.66719 2.06927 2.66128 2.06945 2.67283 2.07028 2.67656 2.07008 2.07082 2.09625 1.98109 1.86212 1.80594 1.86901 1.83055 1.95591 1.93932 1.85018 1.97435 1.85708 1.87892 1.81080 1.92737 1.96388 1.91374 1.96674 1.88114 1.81647 1.96492 1.91511 1.96999 1.92072 1.87653 1.82902 1.94266 2.01066 1.87838 1.93814 1.86212 2.18796 2.19131 1.90386 1.96769 1.91551 1.94812 1.86857 1.90331 1.85561 2.13038 2.08941 2.06297 2.11190 2.10154 2.06959 2.11136 2.09581 2.07600 2.11336 2.07749 2.09212 2.14168 2.06390 2.07757 2.09815 2.09134 2.09370 2.09688 2.09123 2.09501 2.08362 2.09945 2.10008 2.10148 2.10154 2.08013 2.10425 2.05847 2.12046 2.09585 2.09379 2.09354 2.09466 2.09443 2.09409 2.09254 2.09462 2.09603 -0.98343 1.24438 -3.00237 1.16483 -2.89055 -0.85411 -3.11098 -0.88317 1.15327 2.82271 0.77326 -1.32953 0.59201 -1.45743 2.72296 -1.33630 2.89744 0.79465 0.53797 -2.59371 2.83854 -0.29314 -1.48807 1.66343 -2.84203 -0.76086 1.29180 1.23218 -2.96984 -0.91718 -0.82728 1.25389 -2.97664 -1.30426 1.80539 0.91350 -2.26004 2.96018 -0.21336 -0.67902 -2.81818 1.37585 1.37989 -0.75927 -2.84842 -2.80807 1.33596 -0.75319 0.49029 -1.53514 2.62539 2.62611 0.60068 -1.52197 -1.56071 2.69705 0.57439 3.02896 -0.12256 -1.18479 1.94687 0.84735 -2.30418 0.15500 -3.00577 -1.95321 1.16920 2.32911 -0.83166 3.10640 -0.04212 -0.00372 3.13095 -3.10318 0.06082 0.00770 -3.11149 3.06383 -0.06849 -0.05870 3.09216 -0.00316 3.13723 -3.13790 0.00249 -0.00483 -3.13363 3.11418 -0.01462 -3.13268 0.00098 -0.00043 3.13323 3.13672 -0.00430 0.00406 -3.13696 0.00612 3.13934 -3.13427 -0.00105 -0.00218 -3.13540 3.12659 -0.00663 -0.00335 3.13759 -3.13711 0.00383 -0.00389 3.13862 3.13711 -0.00356 0.00354 -3.13930 -3.13740 0.00294 0.00007 -3.14028 3.14074 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000009 0.005726 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.322229e-08 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 8 11 4 5 8 23 9 10 24 6 25 26 7 27 28 8 29 30 11 31 32 12 13 14 15 33 16 34 18 19 17 35 17 36 37 20 38 21 39 22 40 22 41 42 1.2549 1.2649 1.5576 1.5517 1.5454 1.1147 1.5473 1.532 1.1069 1.5563 1.1078 1.1021 1.5494 1.1032 1.1065 1.5371 1.1091 1.1038 1.5359 1.1102 1.1063 1.4197 1.418 1.5052 1.4128 1.0972 1.4127 1.0963 1.4213 1.4217 1.4138 1.0962 1.414 1.096 1.0959 1.4114 1.095 1.4083 1.0951 1.4144 1.0955 1.4164 1.0954 1.0958 -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|-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 4 4 4 5 5 8 3 3 3 9 9 10 3 3 3 6 6 25 5 5 5 7 7 27 6 6 6 8 8 29 1 1 3 4 4 4 11 11 31 4 4 12 2 2 9 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 8 23 8 23 23 9 10 24 10 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 3 7 7 11 31 32 31 32 32 12 13 13 9 14 14 15 33 33 16 34 34 18 19 19 17 35 35 17 36 36 16 37 37 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 120.0973 113.5142 106.6905 103.4744 107.0903 104.8818 112.0645 111.1007 106.0081 113.1345 106.4035 107.6555 103.751 110.428 112.5234 109.65 112.6867 107.7809 104.0743 112.5827 109.7285 112.8702 110.0512 107.5174 104.795 111.3021 115.207 107.6191 111.0496 106.693 125.3601 125.5548 109.0825 112.7423 109.7515 111.6259 107.0714 109.0345 106.316 122.0631 119.7121 118.1996 121.0065 120.4097 118.5749 120.9722 120.082 118.9447 121.0868 119.0312 119.8695 122.7056 118.2549 119.0374 120.2146 119.8244 119.961 120.1425 119.8188 120.0346 119.3824 120.2909 120.325 120.4054 120.4095 119.1836 120.5639 117.9409 121.4953 120.0832 119.9659 119.9509 120.015 120.0026 119.9823 119.8944 120.012 120.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 5 5 5 8 8 8 23 23 23 4 4 4 8 8 8 23 23 23 4 4 5 5 23 23 3 3 3 10 10 10 24 24 24 3 3 9 9 24 24 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 29 29 30 30 4 4 31 31 32 32 4 4 13 13 4 4 12 12 2 2 9 9 10 10 33 33 10 10 34 34 11 11 19 19 11 11 18 18 12 12 35 35 13 13 36 36 14 14 38 38 14 14 39 39 18 18 40 40 19 19 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 10 24 9 10 24 9 10 24 6 25 26 6 25 26 6 25 26 1 7 1 7 1 7 11 31 32 11 31 32 11 31 32 12 13 12 13 12 13 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 1 3 1 3 1 3 2 14 2 14 2 14 15 33 15 33 16 34 16 34 18 19 18 19 17 35 17 35 17 36 17 36 20 38 20 38 21 39 21 39 16 37 16 37 15 37 15 37 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 -56.4015 71.2473 -172.0786 66.6852 -165.666 -48.9919 -178.2993 -50.6505 66.0236 161.7329 44.3088 -76.1709 33.9201 -83.5041 156.0163 -76.5651 166.0108 45.5311 30.8343 -148.6 162.6408 -16.7935 -85.2509 95.3148 -162.821 -43.5645 74.0454 70.623 -170.1205 -52.5105 -47.3842 71.8723 -170.5177 -74.7609 103.3825 52.3045 -129.5522 169.5795 -12.2772 -38.9068 -161.469 78.8305 79.0579 -43.5042 -163.2048 -160.8944 76.5435 -43.1571 28.0947 -87.9461 150.4329 150.4676 34.4268 -87.1942 -89.4195 154.5397 32.9186 173.5408 -7.0263 -67.8968 111.5362 48.5365 -132.0306 8.8342 -172.2451 -111.966 66.9547 133.3994 -47.6799 177.9657 -2.4267 -0.2045 179.4031 -177.7822 3.5035 0.4324 -178.2818 175.5159 -3.955 -3.4114 177.1177 -0.183 179.7484 -179.795 0.1364 -0.2735 -179.54 178.4301 -0.8364 -179.4879 0.0563 -0.021 179.5232 179.7218 -0.2419 0.231 -179.7326 0.3471 179.8706 -179.5842 -0.0607 -0.122 -179.6453 179.1429 -0.3804 -0.195 179.7652 -179.7449 0.2153 -0.2242 179.8277 179.7381 -0.21 0.2031 -179.8679 -179.7571 0.1719 0.0058 -179.9231 179.9539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:17,22,15,16,20,21,6,12,13,18,19,5,7,9,10,14,3,4,8,11,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:42O1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s3s7;s4;s4;s2s9;s10;s10;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.565282 0.000000 2.435310 4.298951 0.000000 2.962756 2.829764 1.542607 0.000000 3.598412 5.274203 1.539516 2.618216 0.000000 3.607801 6.373465 2.473515 3.819926 1.542799 0.000000 2.415879 6.018738 2.495504 3.754841 2.470102 1.533761 0.000000 1.205158 4.758351 1.531175 2.550752 2.437822 2.443613 1.516672 0.000000 3.474037 2.398642 2.567582 1.539187 3.109574 4.152219 4.038377 3.120674 0.000000 4.359774 3.258140 2.503188 1.516360 3.182425 4.643517 4.949323 3.866686 2.536630 0.000000 4.454696 1.209739 3.900990 2.528066 4.581687 5.667892 5.456886 4.405066 1.517320 3.085179 0.000000 5.406292 4.081917 3.245829 2.552320 3.266883 4.808346 5.475346 4.698072 3.043587 1.402243 3.611152 0.000000 4.935189 3.618329 3.423447 2.514968 4.340322 5.720959 5.905527 4.668589 3.686985 1.404287 3.885098 2.421225 0.000000 5.729078 2.368518 5.102030 3.844033 5.456600 6.500872 6.420354 5.594618 2.554884 4.201072 1.500014 4.302225 5.074740 0.000000 6.678532 5.014235 4.488769 3.831998 4.451897 5.972795 6.754926 5.988460 4.378068 2.428684 4.699341 1.397950 2.793645 5.237716 0.000000 6.303054 4.644948 4.618142 3.806849 5.288637 6.727781 7.106943 5.964723 4.846473 2.429867 4.912442 2.794685 1.396924 5.887776 2.418003 0.000000 7.064315 5.258318 5.057401 4.325385 5.337858 6.839151 7.478914 6.531268 5.130487 2.809442 5.260897 2.424155 2.423458 5.963271 1.397797 1.398654 0.000000 5.989732 3.536877 5.521311 4.547685 5.624763 6.423536 6.329828 5.790719 3.041798 5.134466 2.531956 5.108552 6.189122 1.401101 6.139620 7.062770 7.045558 0.000000 6.936402 2.918587 6.157875 4.778210 6.516626 7.693704 7.712739 6.816502 3.727531 4.754337 2.493581 4.706334 5.397459 1.402013 5.314084 5.934117 5.900642 2.428072 0.000000 7.360431 4.720977 6.836405 5.879150 6.788529 7.555737 7.556595 7.131759 4.391941 6.319050 3.808244 6.099799 7.357394 2.421706 6.972897 8.094392 7.926565 1.397425 2.798448 0.000000 8.149022 4.281099 7.357306 6.057664 7.539302 8.656665 8.744482 7.985214 4.890401 6.011995 3.784255 5.762829 6.704203 2.424070 6.253716 7.129563 6.925764 2.801243 1.397865 2.424053 0.000000 8.332614 5.020376 7.650615 6.523360 7.657999 8.595520 8.675901 8.121418 5.158268 6.693112 4.296083 6.382009 7.578491 2.796469 7.020597 8.122149 7.871409 2.423384 2.421324 1.399528 1.398300 0.000000 2.851736 4.871336 1.122365 2.161189 2.178191 2.995143 3.082170 2.143004 3.509996 2.646269 4.681786 3.492623 3.163337 5.969660 4.505838 4.255554 4.825547 6.527237 6.906737 7.844242 8.160106 8.572849 0.000000 2.623071 2.508362 2.160186 1.131588 3.542344 4.535242 4.131375 2.689489 2.150862 2.162156 2.668253 3.449420 2.576489 4.149894 4.582926 3.968169 4.792651 4.960863 5.032941 6.328176 6.385053 6.936722 2.495917 0.000000 4.100375 4.964921 2.194347 2.696419 1.104599 2.188058 3.049987 3.032472 2.651273 3.213096 4.078692 3.010712 4.550397 4.702939 4.253313 5.450933 5.332996 4.746187 5.759808 5.821658 6.668580 6.695069 3.050992 3.748424 0.000000 4.467007 5.857590 2.192471 3.154691 1.103052 2.201542 3.370114 3.335244 3.858647 3.218512 5.224274 3.046606 4.243439 6.074585 3.972170 4.948581 4.837045 6.354660 6.982064 7.455073 7.991215 8.201696 2.356644 4.101015 1.764045 0.000000 4.415963 6.881719 3.372934 4.526623 2.196799 1.102559 2.193280 3.305679 4.535154 5.324594 6.029230 5.275253 6.520674 6.637397 6.425726 7.480177 7.441789 6.346641 7.845930 7.341978 8.665319 8.441539 4.022552 5.328592 2.363450 2.788144 0.000000 4.199294 7.224611 3.051013 4.524421 2.190462 1.104885 2.182971 3.089417 5.094398 5.167187 6.598958 5.313900 6.096124 7.496319 6.329723 6.997935 7.103130 7.487749 8.639686 8.617597 9.630358 9.620278 3.194411 5.185787 3.028277 2.372894 1.765126 0.000000 2.773682 6.107610 3.241727 4.223006 3.131062 2.203411 1.105957 2.160475 4.110612 5.530783 5.449071 5.999179 6.581134 6.238361 7.339768 7.821289 8.155393 5.930172 7.598176 7.083432 8.525802 8.301191 4.018074 4.583358 3.374043 4.134773 2.372726 3.009644 0.000000 2.761064 6.887359 3.269659 4.615938 3.340483 2.207033 1.105372 2.168978 5.055735 5.772788 6.431362 6.375043 6.583155 7.459435 7.597648 7.772146 8.224861 7.383106 8.750873 8.615894 9.810337 9.750292 3.560479 4.841639 4.063425 4.066592 2.850630 2.361308 1.756780 0.000000 2.917443 2.929918 2.731958 2.177981 3.276486 3.922028 3.484182 2.698915 1.111615 3.487104 2.140717 4.063621 4.575133 3.021049 5.431881 5.823410 6.184965 3.117127 4.356018 4.484923 5.418634 5.470588 3.772823 2.522327 2.893939 4.231879 4.240616 4.940525 3.330421 4.478699 0.000000 4.235728 3.248262 2.890520 2.192076 2.855369 3.956857 4.199311 3.619428 1.107609 2.786348 2.174499 2.754672 4.119714 2.646404 4.068132 5.090953 5.074491 2.871975 3.753395 4.063113 4.723717 4.849655 3.868137 3.091335 2.058690 3.510297 4.128263 4.915857 4.230081 5.283937 1.770818 0.000000 5.431566 4.359221 3.262664 2.773368 2.870130 4.339734 5.133024 4.600064 2.827687 2.164417 3.601562 1.087732 3.411035 4.054674 2.152722 3.882356 3.405440 4.589802 4.609865 5.512535 5.523698 5.922212 3.770232 3.833801 2.303057 2.765524 4.605021 4.950842 5.527167 6.110243 3.746162 2.169436 0.000000 4.559412 3.545333 3.571629 2.708189 4.775533 5.998089 5.921973 4.544714 3.958590 2.165919 4.070043 3.411437 1.090073 5.410087 3.883614 2.155714 3.408479 6.537079 5.797271 7.774639 7.164175 8.045567 3.213318 2.300521 5.104332 4.820057 6.885050 6.360576 6.601224 6.492024 4.675057 4.625598 4.316349 0.000000 7.530425 5.833758 5.258956 4.707031 4.942313 6.406892 7.351212 6.749941 5.053881 3.413031 5.385274 2.156851 3.882125 5.680872 1.088487 3.405184 2.158149 6.452509 5.663196 7.116370 6.403545 7.090852 5.342877 5.551047 4.613966 4.375174 6.710690 6.740351 7.886688 8.219281 6.086477 4.537391 2.474431 4.972076 0.000000 6.930484 5.260230 5.455431 4.670673 6.240991 7.624743 7.920878 6.712922 5.764792 3.414786 5.713094 3.883636 2.156295 6.718478 3.405809 1.088965 2.159825 7.957698 6.668911 8.984237 7.865001 8.942220 4.965013 4.631675 6.480064 5.887760 8.435508 7.830005 8.672256 8.505670 6.699956 6.104769 4.971298 2.477826 4.306067 0.000000 8.130554 6.203443 6.106840 5.413047 6.312124 7.795859 8.505643 7.591036 6.185483 3.897150 6.240624 3.410213 3.409149 6.836155 2.160033 2.160207 1.087707 7.930307 6.616921 8.714014 7.535272 8.534663 5.816347 5.855865 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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 1.13244 0.85920 0.97569 0.83149 0.99952 1.30141 1.10787 0.34040 0.39941 0.19710 1.13245 0.85919 0.97478 0.85042 1.35060 0.98167 1.07020 0.41931 0.30742 0.20728 1.17430 0.81393 0.72244 0.61086 0.88426 0.88427 0.87034 0.14533 0.09228 0.01553 1.17426 0.81396 0.71476 0.66682 0.84116 0.86573 0.93235 0.01874 0.00396 0.22008 1.17425 0.81420 0.72127 0.63512 0.91242 0.89105 0.87098 0.18279 0.13770 0.11943 1.17426 0.81425 0.72169 0.62003 0.91537 0.86664 0.88871 0.21060 0.10303 0.13461 1.17423 0.81418 0.72684 0.61813 0.92305 0.90471 0.87031 0.24700 0.15783 0.08373 1.17464 0.81373 0.79750 0.34814 0.68009 0.90727 0.88009 0.15102 0.11066 0.06844 1.17422 0.81402 0.72031 0.69191 0.87658 0.90688 0.91333 0.10953 0.19780 0.19845 1.17437 0.81382 0.75453 0.39015 0.78021 0.91098 0.90715 0.15927 -0.14513 -0.27235 1.17454 0.81370 0.79127 0.34360 0.94501 0.70903 0.84319 0.06253 0.16243 0.06273 1.17432 0.81397 0.75103 0.52908 0.79224 0.93658 0.91321 0.23373 0.07110 0.14212 1.17436 0.81399 0.75330 0.54693 0.77956 0.92538 0.92365 0.24325 0.07629 0.21717 1.17433 0.81384 0.75682 0.42833 0.89934 0.90452 0.81887 -0.05560 -0.18071 0.11054 1.17437 0.81408 0.75357 0.52598 0.77628 0.92558 0.92285 0.23281 -0.00376 0.15557 1.17439 0.81410 0.75544 0.51371 0.77248 0.93528 0.91353 0.22542 0.07447 0.05268 1.17438 0.81414 0.75444 0.52693 0.77870 0.94120 0.90364 0.21804 0.13323 0.00538 1.17435 0.81401 0.75329 0.53898 0.92061 0.91281 0.79751 0.10193 0.15548 0.19674 1.17438 0.81396 0.75463 0.55259 0.89610 0.92085 0.80316 0.06369 0.19709 0.20554 1.17438 0.81410 0.75458 0.51496 0.90237 0.91523 0.80490 0.00844 0.13598 0.21888 1.17439 0.81411 0.75586 0.51553 0.91091 0.90957 0.80130 0.08852 0.09251 0.16628 1.17440 0.81412 0.75775 0.51989 0.92001 0.89391 0.80182 0.15240 0.00478 0.19373 0.50450 0.21929 0.50059 0.22365 0.51892 0.27409 0.51604 0.23766 0.51609 0.26105 0.51588 0.25778 0.50706 0.24756 0.50741 0.23423 0.50629 0.24163 0.51242 0.25857 0.52224 0.26336 0.51841 0.23365 0.52026 0.25171 0.51958 0.25091 0.51979 0.24873 0.52028 0.23906 0.51384 0.22215 0.51910 0.24708 0.51860 0.24516 0.51857 0.24572 -0.2372 0.3960 -5.1512 5.1718 -116.4833 -119.4440 -138.1554 -1.3156 0.4109 -9.4871 8.2110 5.2502 -13.4612 -1.3156 0.4109 -9.4871 -63.6817 -28.9280 -11.8290 -12.4525 4.7213 -30.6644 -3.6202 -23.2358 -16.3843 -15.8987 -5140.0435 -3023.5164 -1080.1485 63.3131 131.6601 -97.6295 -24.4871 34.9635 16.7684 -1455.2822 -1182.3565 -717.1419 -116.0167 6.8266 -70.9284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:17,22,15,16,20,21,6,12,13,18,19,5,7,9,10,14,3,4,8,11,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:42O1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s3s7;s4;s4;s2s9;s10;s10;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.569825 0.000000 2.491555 4.306847 0.000000 2.991191 2.813160 1.557610 0.000000 3.634039 5.364520 1.551689 2.694053 0.000000 3.662607 6.566513 2.445004 3.908360 1.556347 0.000000 2.486089 6.198564 2.510803 3.849339 2.448639 1.549443 0.000000 1.254916 4.829289 1.545427 2.595246 2.431792 2.445344 1.537072 0.000000 3.447907 2.441383 2.575052 1.547278 3.199480 4.406368 4.210738 3.169907 0.000000 4.415031 3.181470 2.547837 1.532038 3.308754 4.710625 5.040314 3.925000 2.569805 0.000000 4.347304 1.264900 3.927962 2.567159 4.712420 5.923780 5.602214 4.419507 1.535859 3.192293 0.000000 5.473368 4.071139 3.277552 2.583002 3.391945 4.914079 5.581347 4.762890 3.122730 1.419692 3.808892 0.000000 5.018008 3.491047 3.503160 2.551701 4.483837 5.738019 5.986611 4.743863 3.722105 1.417958 3.971102 2.434883 0.000000 5.459305 2.406880 5.179912 3.958123 5.706271 6.875596 6.535515 5.542418 2.614570 4.520501 1.505203 4.833042 5.353417 0.000000 6.765053 5.001267 4.540024 3.880501 4.589300 6.048314 6.853633 6.063575 4.471838 2.464919 4.927432 1.412776 2.817052 5.861172 0.000000 6.400631 4.543473 4.704767 3.860076 5.446821 6.734566 7.186781 6.047512 4.911631 2.464703 5.056864 2.818554 1.412663 6.301289 2.441287 0.000000 7.166925 5.208823 5.135361 4.386195 5.495848 6.874040 7.570194 6.617659 5.222010 2.854868 5.468483 2.450526 2.449718 6.529678 1.413796 1.414000 0.000000 5.797008 3.702652 5.464820 4.543232 5.647262 6.701272 6.413264 5.720556 3.012593 5.220186 2.568562 5.290550 6.282653 1.421281 6.382865 7.231157 7.280847 0.000000 6.544184 2.824257 6.418994 5.072588 7.056840 8.249886 7.861764 6.776307 3.904594 5.454315 2.512540 5.798236 6.032152 1.421679 6.633666 6.843312 7.122230 2.450048 0.000000 7.081405 4.863999 6.853700 5.952301 6.941507 7.938336 7.638751 7.045703 4.423787 6.565408 3.855583 6.529488 7.594831 2.458185 7.516993 8.464013 8.434660 1.411413 2.825790 0.000000 7.704539 4.231952 7.634275 6.363280 8.127575 9.281211 8.888900 7.925849 5.071728 6.749829 3.816852 6.943523 7.385550 2.457768 7.726870 8.131214 8.293804 2.827819 1.408291 2.450219 0.000000 7.941590 5.077978 7.824126 6.736940 8.080471 9.146914 8.793705 8.045436 5.283489 7.231073 4.344145 7.263951 8.078069 2.839727 8.124322 8.864969 8.891398 2.448253 2.446421 1.414402 1.416375 0.000000 2.927187 4.846378 1.114669 2.160076 2.160284 2.780476 3.001512 2.125011 3.507644 2.673792 4.707794 3.492218 3.245742 6.067390 4.528657 4.338908 4.886028 6.480330 7.219872 7.882062 8.498239 8.790955 0.000000 2.635221 2.502177 2.145280 1.106873 3.569097 4.543752 4.179756 2.703549 2.141620 2.144980 2.667823 3.453669 2.588121 4.144267 4.606909 3.998159 4.829333 4.944543 5.077159 6.328936 6.431193 6.967748 2.472691 0.000000 3.960060 5.184541 2.198868 2.878713 1.107838 2.192969 2.840456 2.875125 2.808830 3.577010 4.313621 3.468228 4.915000 5.065105 4.737698 5.881988 5.814077 4.794373 6.460854 6.016398 7.411172 7.223973 3.081242 3.843317 0.000000 4.573725 5.786238 2.220932 3.128320 1.102106 2.227101 3.426664 3.396803 3.788743 3.217759 5.212677 2.965217 4.318287 6.223602 3.931259 5.031609 4.874631 6.212545 7.524692 7.486347 8.603753 8.589785 2.438964 4.072410 1.785399 0.000000 4.564132 7.346555 3.426022 4.780150 2.226645 1.103199 2.224068 3.389787 5.042590 5.531784 6.572010 5.520185 6.652362 7.354143 6.611348 7.582702 7.569264 6.976467 8.763393 8.104893 9.684341 9.395381 3.840848 5.503447 2.473627 2.715477 0.000000 4.088863 7.133573 2.834165 4.367710 2.193021 1.106544 2.191095 2.940468 5.156804 4.974410 6.639354 5.217782 5.802829 7.716807 6.197297 6.695898 6.874924 7.661353 9.054208 8.938455 10.155796 10.107220 2.719189 4.908179 3.091160 2.473749 1.782235 0.000000 2.849672 6.309380 3.168454 4.259744 2.944117 2.208980 1.109133 2.150540 4.216676 5.554232 5.552060 6.009567 6.622711 6.257892 7.346498 7.856154 8.177735 5.936716 7.599622 7.049259 8.496808 8.258302 3.894141 4.628252 2.917596 3.990306 2.457235 3.086277 0.000000 2.793487 7.000790 3.340131 4.705689 3.413121 2.252973 1.103788 2.190822 5.188432 5.882421 6.509067 6.516647 6.679134 7.477086 7.740794 7.876493 8.354265 7.396489 8.760747 8.603397 9.800410 9.733096 3.563296 4.863114 3.917567 4.283849 2.815193 2.467762 1.775341 0.000000 2.880221 3.078870 2.697706 2.188053 3.268335 4.145360 3.635516 2.724019 1.110182 3.514186 2.143004 4.110002 4.624355 2.905261 5.497209 5.893634 6.264243 3.010403 4.231445 4.359835 5.276644 5.331225 3.739804 2.554252 2.801818 4.107431 4.722242 5.006401 3.436277 4.575191 0.000000 4.286864 3.212615 2.962693 2.209015 3.046858 4.377364 4.490943 3.753861 1.106318 2.795846 2.165899 2.805515 4.123904 2.797544 4.122801 5.115713 5.121471 2.816147 4.144123 4.153778 5.145380 5.151733 3.918048 3.079174 2.387298 3.471682 4.823604 5.191680 4.416350 5.556367 1.773849 0.000000 5.494996 4.401534 3.276740 2.805120 2.973074 4.510752 5.260907 4.665824 2.923718 2.186529 3.818351 1.097197 3.435664 4.621402 2.167985 3.915608 3.436706 4.784569 5.729363 5.974068 6.751039 6.858948 3.747906 3.844115 2.762884 2.593741 4.939578 4.982906 5.537015 6.276393 3.791658 2.259460 0.000000 4.640221 3.368925 3.661116 2.735616 4.913164 5.997865 5.996199 4.620115 3.962937 2.172834 4.077053 3.427921 1.096290 5.526772 3.913101 2.177165 3.441649 6.564278 6.119858 7.886117 7.517278 8.303273 3.326782 2.309491 5.402675 4.930698 6.996775 6.029139 6.659169 6.568400 4.711792 4.609989 4.342935 0.000000 7.616977 5.850822 5.302786 4.758015 5.068918 6.501263 7.453243 6.823951 5.158992 3.453997 5.639847 2.176741 3.913266 6.384423 1.096243 3.436513 2.179128 6.738819 7.152115 7.758916 8.116087 8.392894 5.354641 5.579554 5.101141 4.299614 6.910280 6.673009 7.882385 8.374335 6.154094 4.606401 2.489007 5.009263 0.000000 7.034073 5.138717 5.553503 4.727438 6.405642 7.610184 7.993742 6.799265 5.825353 3.452958 5.836242 3.914463 2.176356 7.086917 3.436694 1.095972 2.179880 8.118150 7.489907 9.330507 8.785426 9.630088 5.069492 4.668472 6.903580 6.005681 8.504764 7.484640 8.714168 8.598525 6.773809 6.125536 5.011517 2.503665 4.345578 0.000000 8.242404 6.162143 6.192182 5.482007 6.476050 7.824608 8.596651 7.683221 6.286763 3.950723 6.463972 3.444606 3.444252 7.447246 2.182350 2.182899 1.095860 8.197680 7.941752 9.284434 9.054705 9.675608 5.885436 5.902343 6.797417 5.766639 8.478993 7.763205 9.222152 9.362494 7.340700 6.133377 4.340251 4.348524 2.514013 2.515873 0.000000 5.293301 4.060049 4.824397 4.167824 4.801910 5.772939 5.552439 5.045900 2.646145 4.960892 2.807395 4.960191 6.174431 2.189666 6.154206 7.173351 7.170564 1.095013 3.448170 2.167568 3.922749 3.434732 5.893923 4.725017 3.871105 5.412554 5.963695 6.775140 5.026959 6.563119 2.477610 2.261055 4.303774 6.510538 6.477700 8.129454 8.125072 0.000000 6.624887 2.457717 6.547055 5.094695 7.368882 8.591558 8.183338 6.953446 4.198319 5.344721 2.671514 5.842176 5.667370 2.163198 6.570508 6.419200 6.842210 3.431225 1.095108 3.920578 2.189510 3.449167 7.218029 4.922409 6.915246 7.791416 9.213667 9.302042 8.045869 9.031875 4.638784 4.605185 5.977233 5.642884 7.187956 6.934317 7.623268 4.339878 0.000000 7.568221 5.834481 7.316074 6.595725 7.202825 8.085778 7.830389 7.442355 5.055165 7.253087 4.741836 7.103782 8.382342 3.449867 8.105333 9.251739 9.132669 2.176457 3.921326 1.095542 3.443021 2.178986 8.385872 7.063850 6.194113 7.755888 8.105734 9.132950 7.132049 8.789767 4.872047 4.647558 6.413546 8.723572 8.249915 10.168535 9.976097 2.492569 5.016092 0.000000 8.581748 4.882686 8.578798 7.244675 9.143019 10.315905 9.899190 8.876059 6.039301 7.546914 4.685972 7.768255 8.043066 3.449343 8.446821 8.704978 8.899379 3.923253 2.173954 3.442824 1.095435 2.181012 9.393371 7.226226 8.461582 9.594261 10.750128 11.165216 9.529698 10.787542 6.278632 6.161011 7.659097 8.124996 8.836960 9.265983 9.592428 5.018175 2.528213 4.348029 0.000000 8.956497 6.149407 8.876712 7.820876 9.068225 10.100333 9.746636 9.064476 6.353005 8.300041 5.439900 8.271691 9.148163 3.935558 9.084371 9.894564 9.870146 3.440731 3.439304 2.179882 2.182535 1.095831 9.859368 8.060378 8.168897 9.571660 10.284575 11.086232 9.149571 10.678294 6.359570 6.170198 7.827191 9.384855 9.284364 10.651582 10.613639 4.337014 4.358586 2.509474 2.513265 0.000000 0.3226550 0.1914416 0.1431634 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= 252 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13024 LenP2D= 41156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.24D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.920917601622 -923.060898119550 -0.139980517928 -923.201544182804 -0.140646063254 -922.300034927085 0.901509255719 -923.235112822319 -0.935077895233 -923.323791847689 -0.088679025370 -923.325663474947 -0.001871627258 -923.325963715350 -0.000300240403 -923.325998607491 -0.000034892141 -923.326194732506 -0.000196125015 -923.326194344789 0.000000387717 -923.326195279808 -0.000000935019 -923.326195385397 -0.000000105590 -923.326195437854 -0.000000052457 -923.326195440200 -0.000000002346 -923.326195440372 -0.000000000172 -923.326195440333 0.000000000039 -923.326195440 17 9.196558964967e+02 -5.561617706710e+03 2.012374081133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.33319365e-02 1.55800290e-01 -2.02663414e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 6 6 6 6 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 -0.009328670 0.016494242 0.075722657 0.008378206 -0.034802937 0.067762584 0.004013162 -0.004844848 -0.002697995 0.002621139 0.001344983 0.019813173 -0.000871035 -0.008770270 -0.006295873 0.006707128 0.004325424 -0.010368679 0.005264143 0.010890063 -0.007058750 0.009781363 -0.013354506 -0.059599823 0.010653192 0.006794605 -0.008396160 -0.001407857 0.008206729 0.009195159 -0.012834047 0.031006521 -0.061271965 -0.001605573 0.001853358 -0.004184085 0.002081987 0.000178929 0.004528483 0.007698349 -0.002818622 0.006241085 -0.002984480 -0.001541749 -0.009472667 0.003653045 -0.007490796 0.006816659 -0.000186296 -0.010017931 -0.002542539 0.004495742 0.005962104 -0.004400679 -0.001811193 -0.008845043 0.006017832 -0.002131866 0.009019809 -0.004210324 -0.004934842 -0.008641012 0.001891872 -0.010085939 0.001792680 -0.005193855 -0.004586024 0.004710427 -0.000246805 -0.000856585 -0.001213252 -0.013765598 0.000351519 0.001960358 0.000777844 -0.000817635 0.000258779 -0.001124503 0.000326351 0.000103167 -0.001464442 0.000422569 -0.000606737 0.000986706 -0.002158356 -0.000447239 0.002030544 -0.000398730 -0.000020084 0.002679200 -0.000355668 -0.000184290 0.000962681 -0.003579484 0.000425742 0.003797881 -0.001973034 0.002929397 -0.003931418 0.000624891 0.002243655 0.003427667 -0.001599241 -0.001461914 -0.004800887 0.001042557 -0.003584344 0.003126252 -0.000351627 -0.005405538 -0.001436666 0.003426118 0.003416638 -0.000557352 0.001563364 -0.001129814 0.001162165 -0.001355553 0.004159260 -0.001972212 -0.002959225 -0.003356224 -0.000039820 -0.003931863 0.000460280 -0.001907348 0.075722657 0.013659156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.346736281811 -923.346776176928 -0.000039895117 -923.346776145808 0.000000031120 -923.346776309344 -0.000000163536 -923.346776381066 -0.000000071723 -923.346776387167 -0.000000006101 -923.346776387543 -0.000000000376 -923.346776387586 -0.000000000042 -923.346776387593 -0.000000000008 -923.346776388 9 9.185666773756e+02 -5.495251403441e+03 1.979957676476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.759732 -18.752745 -9.989102 -9.988597 -9.924020 -9.922864 -9.922168 -9.919955 -9.917418 -9.915977 -9.914507 -9.911645 -9.909921 -9.909728 -9.909618 -9.908561 -9.905794 -9.902558 -9.900975 -9.900546 -9.900528 -9.896821 -0.955341 -0.948368 -0.788711 -0.782185 -0.766792 -0.728587 -0.701493 -0.687032 -0.669100 -0.664366 -0.658880 -0.628834 -0.591019 -0.567201 -0.553597 -0.541651 -0.533064 -0.517215 -0.496936 -0.468361 -0.466846 -0.457205 -0.439393 -0.426094 -0.419111 -0.412710 -0.408528 -0.400435 -0.396423 -0.394535 -0.385139 -0.384638 -0.373047 -0.367415 -0.365630 -0.352018 -0.348782 -0.341609 -0.337750 -0.330953 -0.321864 -0.318391 -0.312613 -0.310499 -0.308497 -0.299402 -0.297478 -0.291930 -0.288048 -0.279260 -0.240010 -0.236396 -0.220910 -0.217130 -0.202324 -0.197650 -0.095814 -0.069248 -0.048952 -0.033707 -0.031286 -0.008555 0.062225 0.076053 0.086181 0.087175 0.094431 0.099249 0.103042 0.109162 0.118556 0.121678 0.124992 0.127239 0.134712 0.135983 0.139000 0.143045 0.146393 0.149650 0.157667 0.159287 0.163606 0.169481 0.174223 0.182170 0.187973 0.197331 0.201141 0.204169 0.207911 0.219145 0.227411 0.233612 0.236550 0.241612 0.244260 0.250062 0.257372 0.260101 0.264980 0.269490 0.273317 0.279106 0.281204 0.287784 0.304327 0.305340 0.309413 0.318018 0.320382 0.322830 0.334027 0.344666 0.347364 0.350072 0.353334 0.358402 0.362395 0.367539 0.371034 0.376096 0.379080 0.386261 0.394592 0.395953 0.400284 0.401373 0.406493 0.410903 0.413625 0.416323 0.422861 0.426054 0.431020 0.434806 0.439421 0.445732 0.462993 0.473580 0.477717 0.482698 0.494789 0.499932 0.509182 0.512899 0.522707 0.526892 0.529298 0.550516 0.568987 0.575792 0.590103 0.593132 0.604461 0.613117 0.617025 0.624217 0.632130 0.642118 0.655955 0.662624 0.677592 0.688666 0.717141 0.725238 0.747472 0.766508 0.791341 0.819884 0.836488 0.849804 0.852605 0.865331 0.881145 0.895683 0.902391 0.914157 0.921479 0.922114 0.927109 0.936977 0.948072 0.973726 0.980709 0.987832 1.001153 1.020400 1.037074 1.049328 1.053130 1.055150 1.081448 1.101097 1.111209 1.125814 1.127321 1.152132 1.166448 1.177009 1.195739 1.210728 1.230885 1.262040 1.283651 1.285900 1.316237 1.356305 1.364604 1.393063 1.452094 1.465707 1.486428 1.551693 1.697871 1.711761 22.302831 22.360201 22.449341 22.500314 22.543002 22.547229 22.556383 22.566328 22.590513 22.614858 22.636747 22.653376 22.664417 22.677111 22.686228 22.692995 22.703243 22.732738 22.767796 22.792144 41.552575 41.555409 29.116642 29.116795 15.956013 15.955536 15.953247 15.954516 15.956016 15.955533 15.955643 15.955984 15.954392 15.956857 15.954544 15.955933 15.954853 15.958078 15.957354 15.955588 15.955896 15.954216 15.956223 15.954597 2.651956 2.618290 1.510671 1.416128 1.440609 1.451528 1.604053 1.617519 1.596010 1.608030 1.487683 1.548806 1.559710 1.504787 1.462420 1.410223 1.390794 1.411466 1.304385 1.179840 1.270279 1.122088 1.139517 1.243953 1.374132 1.529925 1.423071 1.314161 1.275640 1.285027 1.206365 1.196108 1.502869 1.213731 1.289172 1.702551 1.458838 1.308722 1.710825 1.210992 1.427538 1.266815 1.247850 1.499233 1.406169 1.348789 1.482423 1.383897 1.487005 1.414678 1.180840 1.294660 1.147283 1.355674 2.304267 2.138893 1.736224 1.942112 1.384588 1.402644 1.425931 1.712542 1.157784 1.081566 1.164979 1.168209 1.435502 1.718182 1.272730 1.274190 1.228010 1.139301 1.264766 1.250632 1.217150 1.257988 1.201871 1.208259 1.367468 1.289555 1.333379 1.342221 1.400973 1.295525 1.278887 1.412212 1.419763 1.319062 1.302303 1.318286 1.305703 1.217051 1.473205 1.501643 1.414914 1.482034 1.442963 1.430281 1.479830 1.345491 1.463920 1.390895 1.380220 1.523419 1.467423 1.396083 1.432582 1.390638 1.614152 1.393789 1.493493 1.473859 1.848595 1.467554 1.634034 1.902093 1.496094 1.703437 1.715493 1.805401 1.547293 1.860670 1.720331 1.816553 1.929114 1.836620 1.976138 1.829223 1.808325 1.998855 2.022806 1.961558 1.993544 1.987876 1.901742 2.106726 2.012994 1.992249 1.946270 2.130925 2.170354 1.590002 2.208998 2.108545 1.943079 2.319089 2.527098 2.226009 2.323350 2.169747 2.008265 2.268256 2.069489 1.834729 2.344408 2.753248 2.325640 2.504856 2.680883 2.507747 2.043225 2.268210 1.931791 2.226183 2.593912 2.697397 2.248779 2.342712 2.379552 2.554246 2.494999 2.593915 2.472186 2.673560 2.809724 2.878172 2.896388 2.853616 2.895342 2.969912 2.853593 2.932102 2.899812 2.959124 3.003249 2.949320 2.931467 2.905824 2.986983 2.998722 3.013917 2.648841 2.842289 2.718526 2.760825 2.652506 2.703066 2.967100 2.676789 2.622027 2.730311 2.688012 2.725159 2.774946 2.785556 2.742263 2.748556 2.849680 2.764851 2.800029 2.948263 2.935818 2.921271 3.069310 5.163423 5.129492 57.411089 57.407952 57.416130 57.412933 57.406151 57.408842 57.409834 57.406000 57.404191 57.410026 57.395025 57.391763 57.381983 57.396871 57.387704 57.396969 57.393189 57.387835 57.380186 57.384897 105.843399 105.843286 9.185666773756D+02 PT5913S 2018-02-14T05:43:04.000+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 39 40 41 42 O O C C C C 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 -0.144541 -0.153316 -0.213554 -0.251834 -0.459210 -0.449192 -0.520007 0.068404 -0.603020 0.527002 0.091969 -0.357384 -0.453893 0.329726 -0.277334 -0.231505 -0.250073 -0.365708 -0.382001 -0.243817 -0.228980 -0.232815 0.276211 0.275755 0.206989 0.246295 0.222859 0.226337 0.245375 0.258364 0.252075 0.229006 0.214398 0.247945 0.228030 0.229505 0.231487 0.240663 0.264017 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0.51571 0.25502 0.51531 0.25113 0.51537 0.25146 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 O O C C C C 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 -0.188064 -0.209269 -0.203048 -0.242217 -0.469029 -0.432244 -0.505519 0.097429 -0.621558 0.516655 0.146925 -0.385655 -0.441930 0.285103 -0.256487 -0.228735 -0.246630 -0.342274 -0.347896 -0.249177 -0.231080 -0.224505 0.271355 0.274400 0.209678 0.253006 0.226461 0.213460 0.238601 0.255073 0.259206 0.230795 0.215905 0.241367 0.221765 0.224586 0.226392 0.242785 0.278367 0.229270 0.233561 0.233172 0.00000 -8.31723595e-02 4.89293353e-01 -1.90513195e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2114 1.2437 -4.8424 5.0040 -110.4503 -125.1218 -132.8009 -3.3545 -1.9020 -10.2035 12.3407 -2.3308 -10.0099 -3.3545 -1.9020 -10.2035 -89.2684 -29.8450 -0.4008 15.4994 33.0392 6.3920 -7.7847 -19.1553 -22.1508 -4.6460 -5445.3588 -3236.6806 -1056.6157 221.7598 168.5607 135.3692 -54.0232 174.7174 -25.9317 -1595.5204 -1218.9866 -737.3083 -129.1076 71.0536 11.4832 0 -923.3467764 6.257E-9 1.862E-5 9.1749993,-1.7328589,-7.4421404,-2.4939577,-1.4140936,-7.5860477 C01 [X(C20H20O2)] -0.0831724 0.4892934 -1.9051319 @ 0.000025826 -0.000015770 -0.000079700 -0.000005276 0.000030975 -0.000040232 -0.000036676 -0.000043468 0.000028548 0.000046489 0.000019517 0.000006351 0.000018471 0.000030994 -0.000031659 -0.000007086 -0.000004136 0.000018694 -0.000013393 0.000006556 -0.000017129 -0.000031020 0.000020944 0.000097991 -0.000045111 -0.000041103 -0.000015082 0.000006260 0.000005303 0.000004341 0.000042686 -0.000036324 0.000048812 -0.000001599 -0.000004361 -0.000012625 -0.000013048 0.000001572 0.000000287 -0.000011032 0.000012612 -0.000018203 -0.000003845 0.000010559 -0.000002455 0.000000264 -0.000008188 -0.000003368 0.000005404 -0.000001682 0.000001959 -0.000002923 -0.000005467 0.000000595 0.000008709 0.000002813 0.000003987 -0.000005844 0.000001166 0.000004178 -0.000002206 -0.000006396 0.000001828 -0.000000826 0.000002230 -0.000005098 0.000008629 0.000004515 -0.000013486 -0.000000535 -0.000002787 -0.000005091 -0.000005696 0.000002270 -0.000005125 -0.000000352 0.000001450 0.000008914 -0.000001088 0.000001352 0.000002053 0.000005137 0.000003539 0.000002796 0.000004898 0.000003122 0.000009916 0.000006552 -0.000000716 0.000003523 -0.000004836 0.000010615 0.000013453 0.000023354 0.000005790 0.000004420 -0.000004610 0.000001831 0.000000362 0.000001000 -0.000002351 -0.000001634 0.000001278 0.000000893 -0.000004860 0.000002319 -0.000001286 -0.000003666 0.000000708 -0.000000191 -0.000007324 -0.000006004 0.000004142 0.000003450 -0.000003545 -0.000005780 -0.000002111 0.000000663 -0.000000546 -0.000001106 -0.000000751 -0.000002250 0.000002336 -0.000001347 -0.000001956 0.000001158 272.21279999999985 AuxInfo=1/0/N:17,22,15,16,20,21,6,12,13,18,19,5,7,9,10,14,3,4,8,11,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:42O1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s3s7;s4;s4;s2s9;s10;s10;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000254524 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:17,22,15,16,20,21,6,12,13,18,19,5,7,9,10,14,3,4,8,11,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:42O1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s3s7;s4;s4;s2s9;s10;s10;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21522.inp" -scrdir="/scratch/" chk=000254524-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254524 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 16 16 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000416 0.000081 0.064643 0.017568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.971967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1673.3803143965 260 608 260 78 78 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 42 42 42 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 0 272.21279999999985 AuxInfo=1/0/N:17,22,15,16,20,21,6,12,13,18,19,5,7,9,10,14,3,4,8,11,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:42O1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s3s7;s4;s4;s2s9;s10;s10;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.569824 0.000000 2.491555 4.306847 0.000000 2.991191 2.813160 1.557609 0.000000 3.634039 5.364520 1.551690 2.694053 0.000000 3.662607 6.566512 2.445003 3.908359 1.556347 0.000000 2.486089 6.198563 2.510803 3.849338 2.448639 1.549443 0.000000 1.254915 4.829288 1.545427 2.595246 2.431793 2.445344 1.537072 0.000000 3.447906 2.441383 2.575051 1.547278 3.199480 4.406367 4.210738 3.169906 0.000000 4.415031 3.181469 2.547838 1.532038 3.308754 4.710625 5.040313 3.925000 2.569805 0.000000 4.347304 1.264899 3.927962 2.567159 4.712420 5.923779 5.602214 4.419507 1.535859 3.192292 0.000000 5.473368 4.071138 3.277552 2.583002 3.391945 4.914078 5.581347 4.762890 3.122729 1.419692 3.808891 0.000000 5.018008 3.491047 3.503160 2.551701 4.483837 5.738018 5.986611 4.743863 3.722105 1.417958 3.971101 2.434883 0.000000 5.459305 2.406880 5.179912 3.958124 5.706271 6.875596 6.535515 5.542418 2.614571 4.520500 1.505203 4.833042 5.353417 0.000000 6.765053 5.001267 4.540024 3.880501 4.589300 6.048314 6.853633 6.063575 4.471838 2.464919 4.927432 1.412776 2.817051 5.861172 0.000000 6.400631 4.543473 4.704767 3.860076 5.446821 6.734566 7.186781 6.047512 4.911632 2.464704 5.056864 2.818554 1.412663 6.301289 2.441287 0.000000 7.166925 5.208823 5.135361 4.386195 5.495848 6.874040 7.570194 6.617660 5.222010 2.854868 5.468483 2.450526 2.449718 6.529677 1.413795 1.413999 0.000000 5.797007 3.702652 5.464821 4.543233 5.647262 6.701271 6.413263 5.720556 3.012593 5.220186 2.568563 5.290550 6.282653 1.421281 6.382866 7.231157 7.280848 0.000000 6.544184 2.824257 6.418994 5.072588 7.056840 8.249885 7.861764 6.776306 3.904595 5.454315 2.512541 5.798236 6.032152 1.421679 6.633666 6.843312 7.122230 2.450048 0.000000 7.081405 4.863999 6.853700 5.952302 6.941507 7.938335 7.638751 7.045703 4.423787 6.565408 3.855584 6.529488 7.594831 2.458185 7.516994 8.464013 8.434661 1.411413 2.825790 0.000000 7.704538 4.231952 7.634274 6.363281 8.127575 9.281210 8.888900 7.925849 5.071728 6.749829 3.816852 6.943523 7.385550 2.457767 7.726871 8.131215 8.293804 2.827819 1.408291 2.450219 0.000000 7.941589 5.077977 7.824125 6.736940 8.080470 9.146913 8.793704 8.045435 5.283489 7.231073 4.344145 7.263951 8.078069 2.839726 8.124322 8.864969 8.891398 2.448253 2.446420 1.414401 1.416374 0.000000 2.927187 4.846378 1.114669 2.160076 2.160284 2.780476 3.001512 2.125011 3.507644 2.673792 4.707794 3.492218 3.245742 6.067391 4.528657 4.338908 4.886028 6.480330 7.219872 7.882062 8.498239 8.790955 0.000000 2.635221 2.502177 2.145279 1.106873 3.569097 4.543751 4.179755 2.703548 2.141619 2.144979 2.667823 3.453669 2.588121 4.144268 4.606909 3.998159 4.829333 4.944544 5.077159 6.328936 6.431194 6.967748 2.472691 0.000000 3.960060 5.184540 2.198869 2.878713 1.107838 2.192969 2.840455 2.875125 2.808829 3.577010 4.313621 3.468228 4.914999 5.065105 4.737698 5.881988 5.814077 4.794373 6.460853 6.016398 7.411172 7.223972 3.081242 3.843316 0.000000 4.573725 5.786238 2.220933 3.128320 1.102107 2.227101 3.426664 3.396804 3.788743 3.217759 5.212677 2.965217 4.318287 6.223602 3.931259 5.031608 4.874631 6.212545 7.524692 7.486348 8.603753 8.589785 2.438964 4.072409 1.785399 0.000000 4.564132 7.346554 3.426022 4.780150 2.226645 1.103199 2.224068 3.389787 5.042589 5.531784 6.572010 5.520185 6.652362 7.354142 6.611348 7.582702 7.569264 6.976466 8.763393 8.104893 9.684341 9.395380 3.840848 5.503446 2.473627 2.715478 0.000000 4.088864 7.133573 2.834166 4.367711 2.193022 1.106545 2.191096 2.940469 5.156805 4.974411 6.639355 5.217783 5.802830 7.716808 6.197298 6.695899 6.874924 7.661354 9.054209 8.938456 10.155796 10.107220 2.719190 4.908179 3.091160 2.473750 1.782235 0.000000 2.849672 6.309380 3.168454 4.259744 2.944117 2.208980 1.109133 2.150540 4.216676 5.554231 5.552060 6.009566 6.622711 6.257892 7.346497 7.856154 8.177735 5.936716 7.599622 7.049259 8.496808 8.258301 3.894141 4.628251 2.917596 3.990306 2.457235 3.086277 0.000000 2.793488 7.000790 3.340131 4.705689 3.413121 2.252973 1.103789 2.190822 5.188431 5.882421 6.509067 6.516647 6.679134 7.477087 7.740794 7.876493 8.354265 7.396489 8.760747 8.603398 9.800410 9.733095 3.563296 4.863114 3.917568 4.283850 2.815193 2.467762 1.775342 0.000000 2.880220 3.078869 2.697706 2.188054 3.268336 4.145359 3.635515 2.724019 1.110183 3.514186 2.143004 4.110002 4.624355 2.905261 5.497209 5.893635 6.264243 3.010404 4.231445 4.359836 5.276644 5.331224 3.739804 2.554252 2.801818 4.107431 4.722241 5.006401 3.436277 4.575191 0.000000 4.286864 3.212615 2.962693 2.209016 3.046858 4.377363 4.490942 3.753861 1.106318 2.795846 2.165899 2.805516 4.123904 2.797545 4.122801 5.115713 5.121471 2.816147 4.144124 4.153778 5.145380 5.151733 3.918048 3.079174 2.387297 3.471681 4.823604 5.191680 4.416349 5.556366 1.773849 0.000000 5.494996 4.401534 3.276740 2.805120 2.973074 4.510751 5.260906 4.665824 2.923718 2.186529 3.818351 1.097198 3.435665 4.621402 2.167986 3.915608 3.436706 4.784570 5.729363 5.974069 6.751040 6.858948 3.747906 3.844116 2.762884 2.593740 4.939578 4.982906 5.537014 6.276392 3.791659 2.259460 0.000000 4.640221 3.368925 3.661116 2.735616 4.913164 5.997864 5.996199 4.620115 3.962937 2.172834 4.077053 3.427921 1.096291 5.526773 3.913101 2.177165 3.441649 6.564279 6.119858 7.886117 7.517278 8.303273 3.326783 2.309491 5.402675 4.930698 6.996775 6.029140 6.659169 6.568400 4.711792 4.609990 4.342936 0.000000 7.616976 5.850821 5.302785 4.758015 5.068918 6.501262 7.453242 6.823950 5.158992 3.453997 5.639846 2.176740 3.913266 6.384422 1.096242 3.436512 2.179128 6.738819 7.152114 7.758916 8.116087 8.392893 5.354640 5.579554 5.101140 4.299613 6.910280 6.673009 7.882384 8.374334 6.154094 4.606401 2.489007 5.009263 0.000000 7.034074 5.138717 5.553504 4.727439 6.405642 7.610184 7.993742 6.799266 5.825353 3.452959 5.836242 3.914463 2.176356 7.086917 3.436693 1.095972 2.179880 8.118150 7.489908 9.330508 8.785426 9.630088 5.069493 4.668472 6.903580 6.005681 8.504764 7.484641 8.714168 8.598525 6.773810 6.125537 5.011517 2.503666 4.345578 0.000000 8.242405 6.162144 6.192182 5.482008 6.476050 7.824608 8.596651 7.683222 6.286763 3.950724 6.463972 3.444607 3.444252 7.447246 2.182350 2.182899 1.095860 8.197681 7.941752 9.284435 9.054705 9.675609 5.885437 5.902343 6.797417 5.766639 8.478993 7.763206 9.222152 9.362494 7.340701 6.133378 4.340252 4.348525 2.514014 2.515872 0.000000 5.293301 4.060048 4.824397 4.167824 4.801910 5.772939 5.552439 5.045900 2.646145 4.960892 2.807395 4.960191 6.174431 2.189666 6.154206 7.173351 7.170563 1.095012 3.448169 2.167569 3.922749 3.434731 5.893923 4.725017 3.871104 5.412554 5.963695 6.775141 5.026959 6.563120 2.477611 2.261054 4.303774 6.510539 6.477700 8.129454 8.125072 0.000000 6.624887 2.457717 6.547055 5.094695 7.368883 8.591558 8.183337 6.953446 4.198319 5.344721 2.671515 5.842176 5.667370 2.163199 6.570508 6.419201 6.842210 3.431226 1.095109 3.920578 2.189510 3.449167 7.218029 4.922410 6.915246 7.791416 9.213667 9.302043 8.045869 9.031875 4.638784 4.605186 5.977234 5.642884 7.187956 6.934317 7.623268 4.339878 0.000000 7.568220 5.834480 7.316075 6.595726 7.202825 8.085778 7.830388 7.442355 5.055166 7.253087 4.741836 7.103782 8.382342 3.449867 8.105334 9.251739 9.132670 2.176457 3.921325 1.095542 3.443021 2.178986 8.385872 7.063850 6.194113 7.755888 8.105734 9.132950 7.132049 8.789767 4.872047 4.647558 6.413547 8.723573 8.249915 10.168536 9.976097 2.492569 5.016092 0.000000 8.581748 4.882686 8.578798 7.244676 9.143020 10.315904 9.899190 8.876059 6.039302 7.546914 4.685972 7.768255 8.043066 3.449343 8.446822 8.704979 8.899380 3.923254 2.173954 3.442824 1.095436 2.181012 9.393371 7.226227 8.461582 9.594262 10.750128 11.165217 9.529698 10.787542 6.278633 6.161012 7.659098 8.124997 8.836960 9.265983 9.592428 5.018176 2.528213 4.348029 0.000000 8.956497 6.149407 8.876713 7.820877 9.068225 10.100333 9.746636 9.064476 6.353006 8.300040 5.439900 8.271691 9.148163 3.935558 9.084372 9.894564 9.870146 3.440731 3.439304 2.179882 2.182535 1.095832 9.859368 8.060378 8.168897 9.571660 10.284575 11.086233 9.149572 10.678295 6.359570 6.170199 7.827192 9.384855 9.284363 10.651583 10.613639 4.337014 4.358586 2.509475 2.513265 0.000000 C20H20O2 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 0 272.21279999999985 AuxInfo=1/0/N:17,22,15,16,20,21,6,12,13,18,19,5,7,9,10,14,3,4,8,11,1,2/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:42O1O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s3s7;s4;s4;s2s9;s10;s10;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3226550 0.1914416 0.1431634 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= 14878 NPrTT= 75988 LenC2= 13024 LenP2D= 41156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.24D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.954133814148 -923.081759416046 -0.127625601899 -923.180319632884 -0.098560216838 -922.514413535158 0.665906097726 -923.292963354933 -0.778549819775 -923.345842255350 -0.052878900417 -923.346530337710 -0.000688082360 -923.346574092868 -0.000043755158 -923.346603337016 -0.000029244149 -923.346747323174 -0.000143986158 -923.346752396429 -0.000005073255 -923.346748263786 0.000004132643 -923.346753455182 -0.000005191397 -923.346753630195 -0.000000175012 -923.346753631930 -0.000000001735 -923.346753632054 -0.000000000124 -923.346753632054 0.000000000000 -923.346753632080 -0.000000000026 -923.346753632 18 9.185669081627e+02 -5.495251825550e+03 1.979957849359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 3.39D+02 1.08D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 9.94D+01 1.87D+00. 126 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 3.48D-01 5.78D-02. 126 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.59D-04 1.26D-03. 82 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.08D-08 1.95D-05. 4 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.97D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.18D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 593 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.123 -10.758 218.346 -7.940 19.731 186.136 360.245 -34.080 379.382 -30.079 66.996 411.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6109.400S 2018-02-14T06:08:42.000+01:00 -18.75972 -18.75274 -9.98910 -9.98859 -9.92402 -9.92285 -9.92217 -9.91994 -9.91741 -9.91596 -9.91450 -9.91164 -9.90992 -9.90973 -9.90962 -9.90856 -9.90580 -9.90256 -9.90098 -9.90055 -9.90054 -9.89682 -0.95534 -0.94837 -0.78870 -0.78219 -0.76680 -0.72859 -0.70149 -0.68703 -0.66911 -0.66437 -0.65888 -0.62883 -0.59102 -0.56720 -0.55359 -0.54165 -0.53306 -0.51722 -0.49693 -0.46836 -0.46684 -0.45720 -0.43939 -0.42609 -0.41912 -0.41271 -0.40853 -0.40044 -0.39642 -0.39453 -0.38514 -0.38464 -0.37305 -0.36742 -0.36563 -0.35202 -0.34878 -0.34161 -0.33775 -0.33095 -0.32186 -0.31839 -0.31261 -0.31050 -0.30849 -0.29940 -0.29748 -0.29193 -0.28805 -0.27926 -0.24000 -0.23639 -0.22092 -0.21714 -0.20232 -0.19765 -0.09581 -0.06924 -0.04895 -0.03371 -0.03130 -0.00855 0.06222 0.07606 0.08619 0.08718 0.09442 0.09925 0.10305 0.10917 0.11856 0.12169 0.12499 0.12724 0.13472 0.13598 0.13900 0.14304 0.14640 0.14965 0.15768 0.15929 0.16361 0.16948 0.17423 0.18217 0.18798 0.19734 0.20116 0.20416 0.20792 0.21915 0.22741 0.23360 0.23655 0.24160 0.24426 0.25006 0.25739 0.26011 0.26498 0.26950 0.27332 0.27912 0.28120 0.28779 0.30432 0.30536 0.30941 0.31804 0.32042 0.32288 0.33404 0.34467 0.34736 0.35007 0.35333 0.35841 0.36240 0.36754 0.37104 0.37609 0.37911 0.38629 0.39460 0.39600 0.40030 0.40140 0.40653 0.41090 0.41364 0.41634 0.42287 0.42607 0.43102 0.43479 0.43942 0.44573 0.46301 0.47358 0.47771 0.48277 0.49480 0.49993 0.50918 0.51288 0.52272 0.52690 0.52931 0.55050 0.56900 0.57579 0.59013 0.59312 0.60445 0.61312 0.61701 0.62422 0.63213 0.64211 0.65600 0.66264 0.67764 0.68868 0.71714 0.72524 0.74748 0.76652 0.79132 0.81990 0.83650 0.84982 0.85260 0.86533 0.88114 0.89567 0.90240 0.91415 0.92149 0.92212 0.92712 0.93697 0.94807 0.97373 0.98071 0.98783 1.00119 1.02042 1.03712 1.04934 1.05310 1.05515 1.08146 1.10109 1.11121 1.12581 1.12733 1.15212 1.16646 1.17699 1.19574 1.21072 1.23089 1.26205 1.28364 1.28590 1.31627 1.35630 1.36459 1.39306 1.45209 1.46572 1.48644 1.55167 1.69787 1.71178 22.30283 22.36020 22.44934 22.50032 22.54301 22.54723 22.55638 22.56632 22.59052 22.61486 22.63674 22.65338 22.66442 22.67712 22.68623 22.69300 22.70324 22.73274 22.76780 22.79214 41.55258 41.55542 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 O O C C C C 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 -0.188091 -0.209319 -0.203218 -0.242270 -0.468914 -0.432249 -0.505531 0.097564 -0.621582 0.516969 0.147175 -0.385856 -0.442120 0.284869 -0.256439 -0.228751 -0.246665 -0.342116 -0.347838 -0.249226 -0.231109 -0.224498 0.271377 0.274386 0.209650 0.252974 0.226463 0.213470 0.238609 0.255073 0.259175 0.230770 0.215993 0.241414 0.221755 0.224595 0.226402 0.242762 0.278330 0.229278 0.233579 0.233161 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 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.188091 -0.209319 0.068159 0.032116 -0.006291 0.007684 -0.011848 0.097564 -0.131637 0.516969 0.147175 -0.169863 -0.200705 0.284869 -0.034684 -0.004156 -0.020263 -0.099354 -0.069508 -0.019948 0.002469 0.008663 0.00000 7.00248229e-03 -5.11517241e-01 -1.90111405e+00 2.25123364e+02 -1.07582145e+01 2.18345949e+02 -7.94036015e+00 1.97305755e+01 1.86136234e+02 -5.2314 -3.4124 -0.0009 -0.0006 -0.0004 7.3611 20.4252 26.8203 35.1570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3699 26.5899 34.9918 40.6583 55.7343 61.6204 77.7802 89.3415 146.2558 163.6057 172.1368 207.0760 215.0041 225.1820 248.5477 310.1225 360.9939 399.8108 403.9621 413.6716 418.1804 460.4269 492.2500 523.0388 550.9969 561.6184 587.6685 602.7282 613.4236 619.0061 622.5087 661.8468 696.7858 704.8487 722.5369 755.4635 773.5368 782.3288 810.8305 835.3967 850.6442 858.3007 875.1263 910.7143 920.5203 928.2985 939.7882 961.0122 968.1962 973.8318 989.6324 990.5082 990.8546 993.0370 995.3119 1011.2746 1022.3041 1028.3458 1030.9721 1044.7715 1082.3359 1085.7182 1114.6248 1129.7741 1150.8903 1156.8320 1171.3057 1173.1952 1182.3777 1187.9329 1191.5181 1201.4248 1205.7802 1218.2904 1250.0344 1258.6929 1271.8839 1293.3531 1296.4580 1310.8889 1313.8398 1322.5387 1336.7183 1365.1449 1387.1308 1387.3759 1426.3345 1430.5291 1436.1835 1442.5981 1474.3754 1479.0203 1481.4501 1484.5505 1572.5909 1592.2861 1599.7657 1613.1829 1614.0881 1650.9346 2932.7989 2970.1512 2987.4776 2990.4776 3004.7226 3013.0394 3036.4492 3065.9643 3073.8031 3082.9249 3112.4426 3122.4898 3127.9651 3133.5196 3137.9006 3143.7335 3149.3181 3158.7126 3161.3857 3169.2984 6.0638 3.8629 3.9829 5.1207 3.7002 6.5522 5.0707 3.3371 5.3856 3.6433 4.8208 3.8327 2.2552 3.5560 3.8953 5.9187 3.2002 2.8093 2.8162 3.1558 4.1881 5.0126 4.4945 2.8672 2.5212 3.4052 2.7644 4.5001 6.2718 3.8417 5.7347 5.0207 1.8099 1.8510 2.2544 2.2656 2.5862 2.4277 2.8018 2.3164 1.2520 1.2526 1.9185 1.9746 1.5154 2.0598 1.6115 2.4398 1.8021 1.4036 4.6294 1.6829 2.6485 1.5235 2.4475 1.3648 2.2243 2.1321 1.9757 2.0846 1.6250 1.6050 3.0166 1.7500 2.2627 1.4652 1.0605 1.0679 1.3807 1.1528 1.1485 1.4192 2.2742 1.8785 1.3422 1.6763 1.3416 1.6249 1.4189 1.4484 1.4673 1.4921 1.4215 1.7045 4.0576 7.0949 1.0797 1.1607 2.0888 2.0711 1.0854 2.1703 1.1149 2.2500 6.7772 5.9438 6.8080 6.2805 6.5663 12.3007 1.0800 1.0624 1.0653 1.0661 1.0633 1.0841 1.0936 1.0955 1.0980 1.1030 1.0858 1.0861 1.0850 1.0917 1.0880 1.0960 1.0924 1.0960 1.1015 1.1012 0.0015 0.0016 0.0029 0.0050 0.0068 0.0147 0.0181 0.0157 0.0679 0.0575 0.0842 0.0968 0.0614 0.1062 0.1418 0.3354 0.2457 0.2646 0.2708 0.3182 0.4315 0.6261 0.6417 0.4621 0.4510 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