Gaussian 09 GINC-KIMIK2031 CBGUSER 000231689 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2008999999998 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,14,16,15,17,10,12,11,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:43OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s1;s2;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26790.inp" -scrdir="/scratch/" chk=000231689.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 000231689 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 16 16 16 16 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 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 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 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 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 1 2 2 3 4 5 5 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 20 9 21 8 9 6 7 8 9 10 12 11 13 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 32 33 22 34 35 23 36 37 38 39 40 41 42 43 1.369 1.4681 1.369 1.4681 1.2059 1.2059 1.5258 1.5258 1.5442 1.5442 1.4003 1.406 1.4003 1.406 1.399 1.0923 1.399 1.0923 1.3953 1.092 1.3953 1.092 1.3968 1.089 1.3968 1.089 1.3996 1.0888 1.3996 1.0888 1.0885 1.0885 1.5129 1.1046 1.1054 1.5129 1.1046 1.1054 1.0971 1.1022 1.0966 1.1022 1.0971 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 6 7 7 8 5 5 10 5 5 11 1 1 3 2 2 4 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 22 22 34 2 2 2 23 23 36 20 20 20 38 38 39 21 21 21 41 41 42 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 7 8 9 8 9 9 10 12 12 11 13 13 3 5 5 4 5 5 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 22 34 35 34 35 35 23 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.5377 117.5367 112.1593 102.5867 116.4156 116.4161 102.5842 107.1394 121.9086 118.4645 119.5413 121.9106 118.4618 119.542 122.6084 110.8291 126.4063 122.6089 110.8321 126.4029 120.0317 120.5036 119.463 120.0311 120.5031 119.4642 120.1773 119.8562 119.9661 120.1772 119.8574 119.965 120.321 119.6051 120.0737 120.3213 119.6065 120.0719 120.1479 119.8384 120.0134 120.1477 119.8369 120.0152 119.7666 120.1717 120.0612 119.7667 120.17 120.0629 109.9041 108.4261 100.3661 112.7669 113.5311 111.0427 109.9035 108.4252 100.3653 112.7674 113.5314 111.0439 111.9306 111.1318 111.4672 107.0514 107.765 107.2525 111.1319 111.9304 111.4671 107.0507 107.253 107.7653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 8 8 8 21 21 9 9 9 7 7 8 8 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 1 1 1 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 8 20 20 20 9 9 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 5 22 34 35 4 5 23 36 37 10 12 10 12 10 12 11 13 11 13 11 13 1 3 1 3 1 3 2 4 2 4 2 4 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -1.4091 -177.1322 -76.663 47.009 163.4765 -1.4133 -177.1377 -76.6578 47.014 163.4821 -140.5406 42.841 93.7883 -82.83 -22.8316 160.55 -140.5164 42.8648 -22.8038 160.5775 93.8148 -82.804 93.866 -81.6571 -28.9842 155.4927 -143.0494 41.4275 -28.9552 155.52 93.8928 -81.6319 -143.0233 41.4519 -177.9221 2.5531 -1.3392 179.1361 178.0346 -1.7209 1.334 -178.4214 -177.9195 2.5551 -1.3364 179.1383 178.0315 -1.7258 1.3306 -178.4267 0.5431 -179.6488 -179.9272 -0.119 0.5426 -179.6493 -179.9271 -0.119 -0.5276 179.6513 179.2276 -0.5936 -0.5257 179.6531 179.2313 -0.59 0.2708 -179.9742 -179.5364 0.2186 0.2697 -179.9761 -179.5375 0.2167 -0.2775 179.9672 179.5434 -0.2119 -0.277 179.9685 179.5439 -0.2106 -53.3725 66.2648 -174.1537 -174.4719 -54.8346 64.7469 58.121 177.7583 -62.6602 66.2727 -53.3636 -174.1452 -54.8254 -174.4617 64.7567 177.765 58.1287 -62.6529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 14332 LenP2D= 45419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.94D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00441 0.00471 0.00585 0.00595 0.00784 0.00791 0.01058 0.01418 0.01899 0.02047 0.02055 0.02077 0.02082 0.02091 0.02100 0.02103 0.02105 0.02110 0.02110 0.02113 0.02117 0.02119 0.02120 0.02127 0.02129 0.02141 0.02377 0.03337 0.04520 0.05085 0.05099 0.05535 0.05550 0.05677 0.05682 0.05758 0.05845 0.05868 0.07625 0.08896 0.11604 0.11622 0.13742 0.13756 0.15208 0.15853 0.15951 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16021 0.16051 0.17389 0.19518 0.21536 0.21997 0.21999 0.22007 0.22020 0.22081 0.23439 0.23802 0.24882 0.24890 0.25000 0.25848 0.26297 0.26630 0.27511 0.28335 0.28872 0.30320 0.30952 0.31059 0.32179 0.32341 0.33092 0.33118 0.33179 0.33199 0.33291 0.33441 0.34009 0.34012 0.34063 0.34120 0.34577 0.34658 0.34749 0.34931 0.34934 0.34949 0.34955 0.34989 0.35009 0.35294 0.36000 0.36821 0.41510 0.41663 0.41789 0.42113 0.45168 0.45233 0.45640 0.45896 0.45923 0.46110 0.46233 0.48394 0.50954 0.51199 0.90308 1.01966 RFO step: Lambda=-6.19909158D-07. 1 2 3 0.00246698 0.00000192 0.00000000 0.00000088 0.00000036 0.00000036 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 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 2.62518 2.83216 2.62513 2.83217 2.35977 2.35979 2.93047 2.93056 2.93744 2.93749 2.67778 2.67967 2.67778 2.67963 2.66739 2.06637 2.66737 2.06639 2.66721 2.06876 2.66722 2.06874 2.67148 2.07064 2.67149 2.07065 2.67150 2.07071 2.67150 2.07071 2.07086 2.07086 2.89272 2.08659 2.08154 2.89271 2.08659 2.08156 2.08603 2.08390 2.08997 2.08392 2.08603 2.08998 2.02749 2.02756 1.99615 1.77911 2.01861 2.01850 1.77884 1.87911 2.11631 2.08608 2.07320 2.11608 2.08628 2.07321 2.16053 1.94797 2.16786 2.16051 1.94792 2.16788 2.10374 2.09385 2.08559 2.10375 2.09381 2.08563 2.10624 2.08627 2.09061 2.10624 2.08621 2.09067 2.10106 2.08735 2.09477 2.10106 2.08735 2.09476 2.09822 2.08819 2.09675 2.09822 2.08818 2.09676 2.08337 2.09968 2.10009 2.08336 2.09969 2.10009 1.93295 1.89037 1.80253 1.94445 1.96028 1.92728 1.93320 1.89036 1.80242 1.94443 1.96020 1.92724 1.93729 1.93308 1.91328 1.90430 1.88707 1.88756 1.93327 1.93729 1.91317 1.90430 1.88749 1.88705 0.01053 -3.01027 -1.50300 0.63411 2.67815 0.01182 -3.00844 -1.50356 0.63368 2.67762 -2.60654 0.66877 1.48526 -1.52261 -0.54740 2.72792 -2.60851 0.66699 -0.54909 2.72641 1.48336 -1.52433 1.54793 -1.47228 -0.62863 2.63435 -2.60376 0.65922 -0.62945 2.63408 1.54697 -1.47268 -2.60497 0.65856 -3.04235 0.09871 -0.03352 3.10754 3.04482 -0.08392 0.03364 -3.09510 -3.04194 0.09905 -0.03327 3.10772 3.04444 -0.08430 0.03346 -3.09529 0.01176 -3.13524 -3.12930 0.00689 0.01163 -3.13531 -3.12937 0.00688 -0.01193 3.13737 3.11677 -0.01711 -0.01192 3.13737 3.11679 -0.01710 0.01044 3.14129 -3.12572 0.00513 0.01040 3.14131 -3.12582 0.00509 -0.01035 -3.14120 3.12350 -0.00736 -0.01024 -3.14115 3.12361 -0.00730 -0.98733 1.13086 -3.07084 -3.09261 -0.97442 1.10707 1.01799 3.13618 -1.06551 1.13182 -0.98650 -3.06991 -0.97360 -3.09192 1.10785 3.13712 1.01880 -1.06461 0.00025 -0.00001 0.00025 -0.00001 0.00009 0.00009 -0.00002 -0.00002 -0.00002 -0.00003 -0.00013 -0.00001 -0.00013 -0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00006 -0.00001 -0.00006 -0.00001 -0.00007 0.00000 -0.00007 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00010 -0.00006 -0.00006 0.00011 -0.00007 0.00003 -0.00008 0.00004 0.00003 -0.00008 0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00004 -0.00001 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0.00005 0.00007 0.00007 -0.00004 0.00007 0.00007 -0.00004 0.00004 0.00003 -0.00024 0.00047 -0.00006 -0.00007 0.00046 -0.00063 0.00038 -0.00047 0.00015 0.00036 -0.00044 0.00015 0.00001 0.00003 0.00000 0.00000 0.00004 -0.00002 -0.00010 -0.00010 0.00020 -0.00010 -0.00010 0.00020 -0.00007 0.00003 0.00005 -0.00007 0.00003 0.00005 0.00005 -0.00003 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00010 0.00010 -0.00001 -0.00010 0.00011 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00006 0.00025 0.00044 0.00000 -0.00030 -0.00040 0.00008 0.00023 0.00043 0.00000 -0.00031 -0.00039 -0.00011 0.00025 -0.00010 -0.00016 0.00012 -0.00001 0.00025 -0.00011 -0.00010 -0.00016 0.00001 0.00011 0.00031 -0.00005 -0.00108 -0.00088 -0.00101 0.00019 0.00007 -0.00091 -0.00071 -0.00085 0.00116 0.00064 0.00106 0.00054 0.00155 0.00103 0.00091 0.00040 0.00130 0.00079 0.00080 0.00029 -0.00035 -0.00071 -0.00035 -0.00070 -0.00047 -0.00082 0.00011 -0.00001 0.00011 -0.00001 -0.00002 -0.00014 -0.00026 0.00003 0.00021 0.00050 0.00023 0.00009 -0.00029 -0.00043 -0.00027 -0.00001 0.00019 0.00045 0.00023 0.00009 -0.00028 -0.00043 0.00016 0.00005 -0.00013 -0.00024 0.00017 0.00006 -0.00009 -0.00020 0.00001 0.00007 0.00015 0.00020 0.00001 0.00006 0.00016 0.00021 -0.00045 0.00002 -0.00034 0.00013 -0.00045 0.00003 -0.00033 0.00014 0.00037 -0.00010 0.00031 -0.00016 0.00035 -0.00012 0.00030 -0.00017 0.00117 0.00108 0.00116 0.00082 0.00072 0.00080 0.00158 0.00148 0.00156 0.00119 0.00130 0.00129 0.00084 0.00095 0.00094 0.00159 0.00170 0.00170 0.00051 -0.00001 0.00051 0.00000 0.00015 0.00015 0.00001 0.00002 -0.00001 -0.00003 -0.00028 0.00002 -0.00028 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00013 -0.00001 -0.00012 -0.00001 -0.00013 0.00001 -0.00013 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00006 0.00003 -0.00001 0.00005 0.00007 0.00003 -0.00006 0.00002 0.00007 -0.00006 -0.00016 -0.00017 -0.00036 0.00051 0.00006 0.00006 0.00050 -0.00084 0.00049 -0.00069 0.00015 0.00047 -0.00067 0.00015 -0.00019 0.00035 -0.00008 -0.00019 0.00037 -0.00010 -0.00012 -0.00014 0.00026 -0.00012 -0.00014 0.00026 -0.00008 0.00002 0.00007 -0.00008 0.00002 0.00007 0.00007 -0.00006 -0.00001 0.00007 -0.00005 -0.00001 -0.00001 -0.00011 0.00011 -0.00001 -0.00010 0.00011 -0.00001 -0.00007 0.00009 -0.00001 -0.00007 0.00009 0.00026 0.00020 0.00043 0.00000 -0.00035 -0.00050 0.00029 0.00018 0.00043 0.00000 -0.00035 -0.00049 -0.00011 0.00030 -0.00030 -0.00008 0.00008 0.00011 0.00029 -0.00011 -0.00029 -0.00008 0.00013 0.00007 0.00027 -0.00049 -0.00044 -0.00014 -0.00041 0.00019 -0.00044 -0.00026 0.00004 -0.00023 0.00077 0.00118 0.00054 0.00096 0.00120 0.00162 0.00053 0.00095 0.00098 0.00140 0.00031 0.00073 0.00120 0.00045 0.00125 0.00049 0.00115 0.00040 0.00175 0.00113 0.00171 0.00109 0.00165 0.00103 0.00023 0.00063 -0.00025 0.00016 -0.00025 -0.00049 0.00013 -0.00012 0.00021 0.00059 -0.00027 0.00010 -0.00024 -0.00050 0.00014 -0.00011 0.00037 0.00022 -0.00003 -0.00019 0.00038 0.00022 0.00001 -0.00015 -0.00012 -0.00001 0.00012 0.00023 -0.00012 -0.00001 0.00014 0.00024 -0.00036 -0.00006 -0.00021 0.00009 -0.00035 -0.00005 -0.00020 0.00011 0.00024 -0.00006 0.00013 -0.00017 0.00023 -0.00008 0.00012 -0.00019 0.00117 0.00119 0.00132 0.00074 0.00076 0.00089 0.00166 0.00169 0.00181 0.00128 0.00126 0.00143 0.00086 0.00084 0.00101 0.00177 0.00176 0.00193 2.62569 2.83216 2.62565 2.83217 2.35992 2.35994 2.93048 2.93058 2.93743 2.93746 2.67750 2.67969 2.67750 2.67964 2.66737 2.06638 2.66735 2.06641 2.66708 2.06875 2.66709 2.06873 2.67135 2.07065 2.67136 2.07065 2.67148 2.07069 2.67148 2.07069 2.07083 2.07082 2.89274 2.08657 2.08160 2.89273 2.08658 2.08162 2.08610 2.08393 2.08991 2.08394 2.08609 2.08992 2.02733 2.02739 1.99580 1.77961 2.01867 2.01856 1.77934 1.87826 2.11679 2.08540 2.07335 2.11654 2.08561 2.07336 2.16034 1.94833 2.16778 2.16031 1.94828 2.16778 2.10363 2.09370 2.08585 2.10363 2.09367 2.08589 2.10615 2.08628 2.09068 2.10616 2.08623 2.09073 2.10113 2.08729 2.09476 2.10112 2.08730 2.09475 2.09821 2.08808 2.09686 2.09821 2.08808 2.09687 2.08335 2.09961 2.10017 2.08335 2.09961 2.10017 1.93321 1.89057 1.80296 1.94445 1.95993 1.92678 1.93349 1.89054 1.80285 1.94443 1.95985 1.92675 1.93718 1.93337 1.91298 1.90422 1.88715 1.88767 1.93356 1.93718 1.91288 1.90422 1.88761 1.88712 0.01080 -3.01076 -1.50344 0.63397 2.67774 0.01200 -3.00888 -1.50382 0.63372 2.67739 -2.60578 0.66995 1.48581 -1.52165 -0.54619 2.72954 -2.60798 0.66794 -0.54811 2.72781 1.48367 -1.52360 1.54913 -1.47182 -0.62738 2.63485 -2.60261 0.65962 -0.62770 2.63521 1.54868 -1.47159 -2.60332 0.65959 -3.04212 0.09934 -0.03376 3.10770 3.04457 -0.08441 0.03377 -3.09521 -3.04173 0.09964 -0.03354 3.10782 3.04420 -0.08480 0.03360 -3.09540 0.01213 -3.13502 -3.12933 0.00670 0.01201 -3.13509 -3.12936 0.00673 -0.01206 3.13736 3.11689 -0.01688 -0.01204 3.13736 3.11693 -0.01686 0.01008 3.14123 -3.12593 0.00522 0.01004 3.14126 -3.12602 0.00519 -0.01011 -3.14126 3.12362 -0.00753 -0.01002 -3.14123 3.12373 -0.00748 -0.98616 1.13205 -3.06952 -3.09187 -0.97366 1.10797 1.01965 3.13786 -1.06370 1.13310 -0.98523 -3.06848 -0.97274 -3.09108 1.10886 3.13890 1.02056 -1.06268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000038 0.008440 0.002467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.586908e-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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 20 9 21 8 9 6 7 8 9 10 12 11 13 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 32 33 22 34 35 23 36 37 38 39 40 41 42 43 1.3892 1.4987 1.3892 1.4987 1.2487 1.2487 1.5507 1.5508 1.5544 1.5545 1.417 1.418 1.417 1.418 1.4115 1.0935 1.4115 1.0935 1.4114 1.0947 1.4114 1.0947 1.4137 1.0957 1.4137 1.0957 1.4137 1.0958 1.4137 1.0958 1.0959 1.0959 1.5308 1.1042 1.1015 1.5308 1.1042 1.1015 1.1039 1.1028 1.106 1.1028 1.1039 1.106 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 9 6 6 6 7 7 8 5 5 10 5 5 11 1 1 3 2 2 4 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 22 22 34 2 2 2 23 23 36 20 20 20 38 38 39 21 21 21 41 41 42 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 7 8 9 8 9 9 10 12 12 11 13 13 3 5 5 4 5 5 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 22 34 35 34 35 35 23 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.1669 116.1705 114.3712 101.9353 115.6578 115.6518 101.9203 107.6649 121.2554 119.5238 118.7857 121.2423 119.535 118.7865 123.7892 111.6106 124.2093 123.7879 111.6073 124.2103 120.5357 119.9687 119.4957 120.5358 119.9665 119.4977 120.6785 119.5342 119.7832 120.6785 119.531 119.7863 120.3819 119.5961 120.0214 120.3817 119.5966 120.021 120.2192 119.6444 120.1349 120.2191 119.6441 120.1352 119.3681 120.303 120.3261 119.3678 120.3032 120.3262 110.7497 108.3103 103.2772 111.4087 112.316 110.425 110.7643 108.3094 103.2712 111.4079 112.3112 110.4228 110.9984 110.7571 109.6228 109.1085 108.121 108.1494 110.7682 110.9986 109.6167 109.1086 108.1451 108.1198 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 8 8 8 21 21 9 9 9 7 7 8 8 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 1 1 1 34 34 34 35 35 35 2 2 2 36 36 36 37 37 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 8 20 20 20 9 9 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 5 22 34 35 4 5 23 36 37 10 12 10 12 10 12 11 13 11 13 11 13 1 3 1 3 1 3 2 4 2 4 2 4 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 0.6035 -172.4759 -86.1155 36.3319 153.4466 0.677 -172.3712 -86.1478 36.3072 153.4161 -149.344 38.3177 85.0994 -87.2388 -31.3635 156.2982 -149.4565 38.2156 -31.4603 156.2118 84.9901 -87.3378 88.6898 -84.3552 -36.0177 150.9374 -149.1845 37.7706 -36.065 150.9216 88.635 -84.3784 -149.2538 37.7329 -174.3137 5.6556 -1.9203 178.049 174.4553 -4.8081 1.9275 -177.3359 -174.2904 5.6752 -1.9064 178.0592 174.4337 -4.8303 1.917 -177.3469 0.6738 -179.6359 -179.2956 0.3946 0.6662 -179.6402 -179.2995 0.3941 -0.6838 179.758 178.5778 -0.9804 -0.6832 179.7579 178.5789 -0.98 0.5982 179.9829 -179.0907 0.294 0.5957 179.9836 -179.0965 0.2914 -0.5929 -179.9775 178.9631 -0.4215 -0.5869 -179.9747 178.9697 -0.418 -56.5699 64.7932 -175.9459 -177.1932 -55.8301 63.4307 58.3267 179.6898 -61.0494 64.8485 -56.5223 -175.893 -55.7831 -177.1539 63.4753 179.7439 58.3731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2008999999998 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6.041152 2.184677 7.963110 1.103881 8.554755 6.953331 3.056810 5.481200 6.839598 8.632636 4.611044 7.506473 7.664539 8.883585 6.786068 3.108229 2.548471 7.665926 8.782028 0.000000 2.794922 6.297052 2.862760 4.515727 4.435181 5.436396 4.933160 3.042635 4.928059 6.115885 4.419758 5.988487 6.340244 7.188580 5.512875 7.081163 7.146413 7.629233 6.799440 2.180780 7.196564 1.102752 7.501640 6.059300 3.412414 5.813796 6.954827 7.871894 5.549628 7.694250 8.222469 8.578961 7.678821 2.516592 3.110959 6.946074 8.143072 1.797667 0.000000 3.447072 7.766846 4.133818 6.197629 5.641844 6.378815 6.035408 4.196380 6.438010 7.111751 5.496878 6.597072 7.362373 7.971688 6.437130 7.516659 8.089555 8.165845 7.687727 2.168749 8.804501 1.105964 9.129167 7.244971 4.576700 6.304140 7.976367 8.687066 6.381092 7.929463 9.135404 9.003728 8.492002 2.549121 2.545643 8.621870 9.701972 1.789173 1.788582 0.000000 6.300447 2.795808 4.520655 2.863387 4.437659 4.936478 5.437232 4.931832 3.044082 4.423637 6.114713 6.343662 5.989880 5.517019 7.186386 7.150237 7.081176 6.803542 7.627633 7.200403 2.180924 7.503001 1.102765 3.416340 6.057637 6.957936 5.816807 5.553823 7.868718 8.226277 7.694670 7.683025 8.576765 6.951345 8.147332 2.516465 3.111036 7.922757 6.720088 8.370930 0.000000 6.936607 2.733624 5.367296 4.020725 4.788349 4.779279 5.778957 5.601803 3.636964 3.975536 6.769494 6.070759 5.971722 4.751796 7.784682 6.606352 7.102396 6.044396 7.941861 7.966281 2.184672 8.555512 1.103878 3.058584 6.950937 6.842046 5.482957 4.613987 8.628869 7.667782 7.505711 6.789488 8.880486 7.670698 8.785851 3.108206 2.548686 8.983020 7.922012 9.449022 1.797675 0.000000 7.768659 3.447155 6.201625 4.134522 5.642866 6.037207 6.377779 6.440461 4.197070 5.499166 7.108546 7.364388 6.596511 6.439833 7.967037 8.091994 7.514325 7.690441 8.161609 8.806994 2.168669 9.129140 1.105970 4.578919 7.241543 7.978172 6.305600 6.383986 8.681332 9.137886 7.927567 8.494897 8.998661 8.626163 9.704775 2.549307 2.545153 9.448024 8.369734 10.046623 1.788547 1.789162 0.000000 0.2577564 0.2375194 0.2073320 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= 265 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 14263 LenP2D= 44987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.39D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.09734993828 -1035.02964584003 0.067704098258 -1035.37067681629 -0.341030976263 -1035.43610028187 -0.065423465584 -1035.55861468489 -0.122514403020 -1035.56470705644 -0.006092371542 -1035.56510631927 -0.000399262833 -1035.56515728248 -0.000050963210 -1035.56516793520 -0.000010652725 -1035.56537989881 -0.000211963608 -1035.56538019834 -0.000000299530 -1035.56538034677 -0.000000148434 -1035.56538059865 -0.000000251873 -1035.56538061471 -0.000000016066 -1035.56538061658 -0.000000001863 -1035.56538061672 -0.000000000143 -1035.56538061678 -0.000000000062 -1035.56538061681 -0.000000000030 -1035.56538062 18 1.031688907845e+03 -6.408084603161e+03 2.345075076967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82159077e-03 -2.89347905e-03 6.32539337e-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 8 8 8 8 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 0.000295040 -0.005007600 0.015883538 -0.000390271 0.004869893 0.015944648 0.005111257 0.039528550 -0.055047905 -0.004777571 -0.038997859 -0.055455692 0.000031090 0.000049211 -0.008669104 -0.004891231 -0.002369603 -0.001263674 0.004917510 0.002381654 -0.001227076 -0.013073074 -0.029920842 0.042668686 0.012821447 0.029503198 0.043026665 -0.001748912 0.007316260 -0.008668712 0.001815019 -0.007212663 -0.008735751 0.002489605 -0.007179907 0.001099743 -0.002515323 0.007136497 0.001163652 -0.002558240 0.007688658 -0.003762282 0.002575053 -0.007652272 -0.003804739 0.006120424 -0.001071063 0.007348249 -0.006170600 0.001022578 0.007320337 0.003014438 0.008026350 0.007021420 -0.003052085 -0.008113784 0.006910553 0.008046468 0.000503978 0.008497834 -0.008092539 -0.000577391 0.008439672 -0.002545964 -0.002211738 -0.011819502 0.002617323 0.002317671 -0.011780817 0.002085759 0.000203918 0.001473473 -0.002109229 -0.000226498 0.001469588 0.000084016 -0.001925055 0.000212842 -0.000090237 0.001923650 0.000222470 -0.001222790 0.004381393 -0.001060122 0.001231317 -0.004369570 -0.001096207 0.002838698 -0.000764892 0.003716233 -0.002860438 0.000726862 0.003706101 0.001323477 0.004037907 0.003009744 -0.001342968 -0.004066671 0.002962932 0.002096353 -0.001177060 -0.001455526 0.004897164 0.000968976 -0.006039259 -0.002089634 0.001187791 -0.001455271 -0.004861924 -0.000911360 -0.006076691 -0.000584418 -0.004445981 0.003657194 0.000443136 0.001856700 0.000081123 0.005856959 -0.000784002 -0.001072694 -0.000444754 -0.001853141 0.000056074 0.000559801 0.004410247 0.003698906 -0.005849150 0.000797011 -0.001100655 0.055455692 0.011713707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.58235732956 -1035.58299075142 -0.000633421856 -1035.58296531622 0.000025435199 -1035.58299597485 -0.000030658636 -1035.58315794642 -0.000161971564 -1035.58315581941 0.000002127013 -1035.58315864667 -0.000002827262 -1035.58315872463 -0.000000077967 -1035.58315884109 -0.000000116451 -1035.58315884411 -0.000000003021 -1035.58315884440 -0.000000000298 -1035.58315884443 -0.000000000029 -1035.58315884446 -0.000000000031 -1035.58315884 13 1.030472204393e+03 -6.344117969634e+03 2.313918356476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.805713 -18.805711 -18.759095 -18.759089 -10.031051 -10.031035 -9.957447 -9.956753 -9.956745 -9.924039 -9.924033 -9.907053 -9.907049 -9.905952 -9.905948 -9.905595 -9.905591 -9.904357 -9.904355 -9.904237 -9.904230 -9.893809 -9.893804 -1.012196 -1.006149 -0.933472 -0.928705 -0.795392 -0.774468 -0.741900 -0.703088 -0.694911 -0.677641 -0.676080 -0.671659 -0.644396 -0.603669 -0.582589 -0.553215 -0.548711 -0.540511 -0.529483 -0.514570 -0.489365 -0.474408 -0.470972 -0.453909 -0.433859 -0.422021 -0.420390 -0.410165 -0.402263 -0.401964 -0.401406 -0.399141 -0.395086 -0.384614 -0.376498 -0.372204 -0.371556 -0.363983 -0.355766 -0.353271 -0.343392 -0.335061 -0.328891 -0.322550 -0.319816 -0.317507 -0.316098 -0.305786 -0.301567 -0.296022 -0.290246 -0.289741 -0.258360 -0.255429 -0.238496 -0.233742 -0.224765 -0.223386 -0.222204 -0.209907 -0.064627 -0.059496 -0.041552 -0.030525 -0.021174 -0.020737 0.041931 0.061729 0.083341 0.086088 0.088387 0.095538 0.097121 0.103425 0.103655 0.109759 0.129144 0.130713 0.134686 0.135301 0.137777 0.140572 0.144779 0.149308 0.159108 0.159916 0.162167 0.165641 0.167807 0.170226 0.183851 0.186246 0.189744 0.196797 0.197426 0.200248 0.217656 0.219208 0.232601 0.234182 0.237212 0.240142 0.252090 0.252454 0.258187 0.260581 0.264864 0.268923 0.274643 0.278783 0.279583 0.283545 0.290063 0.295306 0.298659 0.311785 0.314686 0.319773 0.331379 0.334591 0.344040 0.349343 0.353679 0.356920 0.361036 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0098 -0.0131 1.9934 1.9934 -115.8553 -121.0606 -136.2755 -6.9675 0.0540 0.0975 8.5418 3.3365 -11.8783 -6.9675 0.0540 0.0975 -1.8178 -5.2573 -40.5362 -1.3555 -1.9438 -46.6493 -0.6696 -1.8133 -19.1152 39.1455 -2822.0488 -3230.1596 -2331.0054 -75.8200 -2.4227 134.0616 -2.7897 -0.0645 -3.0370 -1116.0479 -832.8530 -942.3174 -2.4081 0.4897 59.1855 0 -1035.5831588 5.97E-9 6.424E-5 6.3506374,2.4806238,-8.8312612,-5.1801825,0.0401361,0.072492 C01 [X(C19H20O4)] -0.003857 -0.0051699 0.7842457 @ 0.000172430 -0.000189020 0.000059210 -0.000169814 0.000192978 0.000062299 0.000025129 0.000011775 -0.000093982 -0.000021498 -0.000008769 -0.000098706 0.000003732 0.000003706 0.000083088 -0.000128404 0.000199574 -0.000036513 0.000120486 -0.000197884 -0.000028198 -0.000240411 0.000132935 -0.000000803 0.000236891 -0.000141226 0.000009498 0.000046194 -0.000058059 0.000039857 -0.000047474 0.000053458 0.000038597 0.000047313 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0.000010609 -0.000000001 -0.000010861 -0.000015599 -0.000006872 0.000016331 0.000033386 -0.000000622 0.000011136 -0.000013319 0.000021001 0.000004397 0.000011279 0.000006027 -0.000013860 0.000034799 292.2008999999998 AuxInfo=1/0/N:22,23,20,21,18,19,14,16,15,17,10,12,11,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:43OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s1;s2;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000231689 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,14,16,15,17,10,12,11,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:43OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s1;s2;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27593.inp" -scrdir="/scratch/" chk=000231689-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 000231689 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 16 16 16 16 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 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 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 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 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| 0.000320 0.000095 0.081741 0.026295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.294345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.1441934911 270 632 270 83 83 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 43 43 43 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 0 292.2008999999998 AuxInfo=1/0/N:22,23,20,21,18,19,14,16,15,17,10,12,11,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:43OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s1;s2;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829872 0.000000 2.327803 4.024655 0.000000 4.023957 2.327777 2.962986 0.000000 2.436527 2.436485 2.481571 2.481614 0.000000 3.094677 2.863042 3.114817 3.757220 1.550738 0.000000 2.862679 3.093795 3.757204 3.114796 1.550784 2.606613 0.000000 1.389184 3.686442 1.248736 2.878206 1.554427 2.412065 2.628355 0.000000 3.686177 1.389162 2.878387 1.248745 1.554454 2.628428 2.411864 2.509783 0.000000 4.141040 2.930509 3.404178 4.123792 2.587088 1.417021 3.868808 3.203785 3.047613 0.000000 2.930736 4.138789 4.123711 3.402455 2.586962 3.869139 1.417019 3.047730 3.202287 5.123033 0.000000 3.299711 4.096993 4.081864 5.000820 2.565701 1.418020 3.021879 3.203835 3.897879 2.440059 4.201797 0.000000 4.096073 3.299985 5.000818 4.083090 2.565867 3.021474 1.417998 3.897625 3.204745 4.200737 2.440048 3.129900 0.000000 5.109729 4.163696 4.530957 5.529902 3.883229 2.456175 5.029110 4.381048 4.447264 1.411522 6.323169 2.817436 5.154528 0.000000 4.163723 5.107237 5.529800 4.529346 3.883136 5.029439 2.456166 4.447315 4.379647 6.322921 1.411509 5.155903 2.817433 7.458035 0.000000 4.456134 5.054224 5.061021 6.212376 3.870219 2.458710 4.411740 4.382182 5.068971 2.820947 5.603446 1.411428 4.327350 2.440754 6.498551 0.000000 5.053356 4.455613 6.212349 5.061772 3.870330 4.411543 2.458693 5.068755 4.382577 5.602375 2.820937 4.327929 1.411431 6.497213 2.440756 5.437208 0.000000 5.250968 5.086128 5.258253 6.440071 4.393080 2.846496 5.255458 4.874722 5.297200 2.451396 6.531842 2.449328 5.212079 1.413687 7.540335 1.413697 6.431277 0.000000 5.085670 5.249204 6.440005 5.257777 4.393093 5.255583 2.846487 5.297118 4.874131 6.531155 2.451389 5.213274 2.449331 7.539671 1.413694 6.432186 1.413698 7.502684 0.000000 1.498716 6.127164 2.761746 5.065618 3.824940 4.321919 4.346331 2.451987 4.925614 5.140400 4.212549 4.438832 5.583640 5.949439 5.343292 5.355689 6.480325 6.054254 6.381938 0.000000 6.126970 1.498720 5.067157 2.761795 3.824826 4.346929 4.320153 4.926132 2.452021 4.213184 5.136542 5.584619 4.438168 5.344204 5.944710 6.481522 5.353644 6.383083 6.050324 7.361664 0.000000 2.492982 6.740935 3.331631 5.192346 4.610163 5.464086 4.953514 3.225477 5.404786 6.281337 4.416279 5.753598 6.299036 7.242986 5.416977 6.790990 7.037936 7.479940 6.664199 1.530760 7.788683 0.000000 6.742849 2.493201 5.195867 3.331852 4.611340 4.955563 5.463533 5.407132 3.226068 4.418712 6.278786 6.301367 5.753694 5.419789 7.239366 7.040665 6.789624 6.667106 7.476875 7.791180 1.530754 8.205358 0.000000 4.514615 2.528193 3.225574 3.604993 2.795779 2.179827 4.196600 3.329592 2.698917 1.093474 5.352440 3.434632 4.653069 2.169781 6.599728 3.914287 6.046993 3.437443 6.902134 5.457333 3.571003 6.412221 3.498904 0.000000 2.529144 4.511938 3.604835 3.222614 2.795515 4.197042 2.179813 2.699196 3.327384 5.352813 1.093488 4.654120 3.434617 6.600499 2.169803 6.048296 3.914292 6.903289 3.437466 3.570714 5.453074 3.496693 6.409303 5.472870 0.000000 3.024368 4.579243 4.396456 5.211692 2.752274 2.177084 2.681382 3.316918 4.212719 3.432568 3.646312 1.094741 2.772040 3.911906 4.434005 2.173845 3.749152 3.439061 4.480798 4.206327 6.054523 5.444990 6.938309 4.341122 4.173007 0.000000 4.578024 3.026392 5.211677 4.398676 2.752474 2.680399 2.177022 4.212312 3.318829 3.644679 3.432529 2.770928 1.094732 4.431673 3.911894 3.747204 2.173872 4.478314 3.439076 6.053511 4.207953 6.936160 5.446977 4.171767 4.341064 2.730171 0.000000 6.019924 4.670944 5.120911 6.079400 4.757096 3.444717 5.986468 5.184402 5.079377 2.172733 7.273601 3.913121 6.114634 1.095738 8.436177 3.435919 7.460344 2.179262 8.524887 6.758655 5.639440 8.008677 5.440839 2.491076 7.503193 5.007510 5.348361 0.000000 4.671284 6.016943 6.079277 5.118575 4.756959 5.986925 3.444713 5.079517 5.182556 7.273537 2.172730 6.116228 3.913120 8.436496 1.095740 7.462074 3.435922 8.525973 2.179266 5.638605 6.753069 5.437993 8.004125 7.502508 2.491114 5.350800 5.007501 9.409717 0.000000 5.008563 6.035696 5.937609 7.156164 4.736958 3.447178 5.044655 5.184293 6.026836 3.916642 6.132150 2.173198 4.839351 3.436698 6.878074 1.095771 5.755689 2.180518 6.716518 5.805157 7.466417 7.266974 8.096906 5.009943 6.621008 2.497247 4.317186 4.346010 7.806136 0.000000 6.034623 5.008676 7.156151 5.938922 4.737109 5.044293 3.447158 6.026556 5.185145 6.130773 3.916633 4.839661 2.173198 6.876196 3.436705 5.755221 1.095772 6.714996 2.180523 7.465090 5.803922 8.094114 7.266106 6.619469 5.009951 4.318938 2.497292 7.803789 4.346019 5.974035 0.000000 6.232744 6.080406 6.237072 7.504854 5.488610 3.942340 6.320914 5.916851 6.365212 3.444886 7.592762 3.443543 6.197898 2.182376 8.562993 2.182633 7.354675 1.095854 8.463625 6.923611 7.310524 8.388256 7.510002 4.341774 7.971994 4.345295 5.413820 2.514853 9.549928 2.517146 7.546136 0.000000 6.079953 6.230835 7.504777 6.236498 5.488616 6.321063 3.942329 6.365131 5.916192 7.592010 3.444877 6.199229 3.443544 8.562264 2.182383 7.355750 2.182633 8.463669 1.095851 7.309292 6.919247 7.506960 8.384585 7.970695 4.341801 5.416497 4.345318 9.548701 2.514858 7.547943 2.517152 9.387781 0.000000 2.122529 6.158542 2.441234 5.195314 4.029870 4.291423 4.886102 2.567181 5.026406 4.821858 4.978602 4.528633 6.101047 5.518449 6.216820 5.265061 7.148223 5.728079 7.202507 1.104174 7.371887 2.190057 7.597352 5.071228 4.360405 4.550528 6.412365 6.204474 6.591949 5.796844 8.100020 6.535831 8.182102 0.000000 2.053713 6.833973 3.750665 5.978310 4.435502 4.729286 4.751321 3.268810 5.713154 5.639889 4.613020 4.507594 5.837500 6.280956 5.575517 5.288411 6.625311 6.136365 6.513760 1.101506 8.150361 2.199328 8.666026 6.125923 4.116645 4.117695 6.304140 7.147117 5.849336 5.532445 7.551328 6.921532 7.372329 1.811467 0.000000 6.157290 2.122522 5.196329 2.441386 4.029285 4.886179 4.289069 5.026247 2.567098 4.978955 4.816913 6.101311 4.527700 6.217408 5.512520 7.148724 5.262636 7.203123 5.723310 7.370414 1.104175 7.593263 2.190042 4.360733 5.065706 6.412567 4.552059 6.592633 6.197448 8.100571 5.795457 8.182823 6.530602 7.490997 8.194444 0.000000 6.833227 2.053642 5.979482 3.750694 4.434920 4.751496 4.726807 5.713204 3.268671 4.613126 5.635358 5.838218 4.506034 5.575958 6.275307 6.626268 5.285260 6.514566 6.131288 8.149970 1.101516 8.663078 2.199272 4.116308 6.121195 6.304988 4.118687 5.849660 7.140629 7.552505 5.530121 7.373250 6.915919 8.195702 8.858323 1.811452 0.000000 2.733711 6.934383 4.021045 5.364113 4.787304 5.779390 4.777191 3.636813 5.599550 6.771588 3.973149 5.971627 6.068164 7.787680 4.748813 7.103562 6.603251 7.944435 6.041152 2.184677 7.963110 1.103881 8.554755 6.953331 3.056811 5.481201 6.839598 8.632636 4.611044 7.506473 7.664539 8.883585 6.786068 3.108229 2.548470 7.665927 8.782028 0.000000 2.794922 6.297051 2.862760 4.515726 4.435181 5.436396 4.933159 3.042634 4.928058 6.115884 4.419758 5.988487 6.340243 7.188580 5.512874 7.081163 7.146412 7.629232 6.799440 2.180780 7.196564 1.102752 7.501640 6.059300 3.412414 5.813796 6.954827 7.871894 5.549628 7.694249 8.222468 8.578960 7.678820 2.516592 3.110959 6.946073 8.143072 1.797667 0.000000 3.447073 7.766846 4.133818 6.197629 5.641845 6.378815 6.035408 4.196380 6.438010 7.111751 5.496879 6.597072 7.362373 7.971689 6.437130 7.516660 8.089555 8.165845 7.687727 2.168749 8.804501 1.105965 9.129168 7.244971 4.576700 6.304141 7.976368 8.687066 6.381092 7.929464 9.135404 9.003728 8.492002 2.549121 2.545643 8.621870 9.701972 1.789173 1.788582 0.000000 6.300448 2.795808 4.520655 2.863388 4.437659 4.936478 5.437232 4.931832 3.044082 4.423637 6.114713 6.343662 5.989880 5.517019 7.186386 7.150238 7.081176 6.803542 7.627633 7.200404 2.180924 7.503001 1.102764 3.416340 6.057638 6.957936 5.816807 5.553823 7.868718 8.226277 7.694670 7.683025 8.576765 6.951346 8.147332 2.516465 3.111036 7.922758 6.720088 8.370931 0.000000 6.936608 2.733625 5.367296 4.020725 4.788348 4.779279 5.778957 5.601803 3.636965 3.975537 6.769494 6.070760 5.971722 4.751796 7.784682 6.606353 7.102397 6.044396 7.941861 7.966281 2.184673 8.555512 1.103878 3.058585 6.950937 6.842046 5.482957 4.613988 8.628869 7.667782 7.505711 6.789488 8.880486 7.670698 8.785851 3.108206 2.548686 8.983020 7.922012 9.449023 1.797674 0.000000 7.768660 3.447156 6.201625 4.134522 5.642865 6.037207 6.377779 6.440461 4.197071 5.499166 7.108546 7.364389 6.596511 6.439833 7.967038 8.091994 7.514326 7.690441 8.161609 8.806994 2.168669 9.129140 1.105970 4.578919 7.241543 7.978172 6.305600 6.383986 8.681332 9.137886 7.927567 8.494897 8.998660 8.626164 9.704775 2.549307 2.545153 9.448025 8.369734 10.046623 1.788547 1.789162 0.000000 C19H20O4 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 0 292.2008999999998 AuxInfo=1/0/N:22,23,20,21,18,19,14,16,15,17,10,12,11,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:43OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s1;s2;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2577564 0.2375194 0.2073320 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= 15931 NPrTT= 81546 LenC2= 14263 LenP2D= 44987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.39D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.12027067682 -1034.94529130753 0.174979369297 -1035.34835894170 -0.403067634177 -1035.43234574439 -0.083986802688 -1035.57340520894 -0.141059464545 -1035.58257509341 -0.009169884474 -1035.58313085826 -0.000555764848 -1035.58328071918 -0.000149860919 -1035.58330410770 -0.000023388517 -1035.58326604835 0.000038059343 -1035.58326613908 -0.000000090728 -1035.58326673704 -0.000000597956 -1035.58326707411 -0.000000337074 -1035.58326708623 -0.000000012121 -1035.58326708743 -0.000000001194 -1035.58326708744 -0.000000000013 -1035.58326708755 -0.000000000112 -1035.58326708756 -0.000000000012 -1035.58326709 18 1.030471435991e+03 -6.344116324054e+03 2.313917427484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213181. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.81D+02 6.16D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.73D+02 2.97D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 6.44D-01 8.22D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.57D-04 1.10D-03. 86 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 3.48D-08 1.68D-05. 9 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 5.66D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.77D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 614 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.846 -27.661 195.584 0.018 0.015 203.593 419.422 -67.866 313.086 0.019 0.092 411.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5251.700S 2017-12-21T05:13:24.000+01:00 -18.80571 -18.80571 -18.75911 -18.75910 -10.03106 -10.03105 -9.95745 -9.95674 -9.95674 -9.92407 -9.92406 -9.90706 -9.90706 -9.90597 -9.90597 -9.90561 -9.90560 -9.90438 -9.90437 -9.90426 -9.90425 -9.89380 -9.89380 -1.01220 -1.00615 -0.93347 -0.92871 -0.79541 -0.77449 -0.74191 -0.70308 -0.69491 -0.67765 -0.67608 -0.67166 -0.64440 -0.60366 -0.58258 -0.55322 -0.54872 -0.54052 -0.52949 -0.51457 -0.48937 -0.47443 -0.47100 -0.45392 -0.43387 -0.42201 -0.42040 -0.41016 -0.40227 -0.40197 -0.40141 -0.39915 -0.39509 -0.38462 -0.37650 -0.37220 -0.37155 -0.36398 -0.35577 -0.35327 -0.34339 -0.33506 -0.32889 -0.32255 -0.31982 -0.31751 -0.31610 -0.30579 -0.30157 -0.29603 -0.29025 -0.28974 -0.25836 -0.25543 -0.23851 -0.23375 -0.22477 -0.22340 -0.22221 -0.20992 -0.06463 -0.05950 -0.04156 -0.03053 -0.02118 -0.02074 0.04193 0.06173 0.08335 0.08607 0.08836 0.09551 0.09710 0.10342 0.10365 0.10976 0.12914 0.13072 0.13470 0.13529 0.13777 0.14058 0.14479 0.14930 0.15911 0.15991 0.16216 0.16563 0.16782 0.17023 0.18385 0.18624 0.18974 0.19680 0.19743 0.20020 0.21764 0.21916 0.23257 0.23417 0.23718 0.24006 0.25205 0.25243 0.25817 0.26057 0.26487 0.26891 0.27465 0.27876 0.27958 0.28353 0.29004 0.29531 0.29865 0.31174 0.31468 0.31978 0.33137 0.33459 0.34402 0.34934 0.35363 0.35692 0.36098 0.36684 0.37015 0.37374 0.37865 0.37885 0.38997 0.40059 0.40297 0.40843 0.41278 0.41584 0.42342 0.42843 0.43410 0.43661 0.44620 0.45918 0.46066 0.47248 0.48224 0.49583 0.49759 0.50403 0.50491 0.51852 0.52174 0.55235 0.55258 0.56298 0.57697 0.57800 0.58867 0.60156 0.62276 0.62287 0.63319 0.64181 0.64699 0.65935 0.67888 0.69976 0.71684 0.72722 0.74330 0.75036 0.78185 0.78317 0.80879 0.83474 0.84749 0.84858 0.85510 0.85879 0.87677 0.89478 0.90059 0.90895 0.91028 0.93487 0.93527 0.95566 0.96347 0.96395 0.99501 0.99632 1.00911 1.02187 1.02358 1.04236 1.05563 1.05969 1.07335 1.08169 1.08348 1.08697 1.11580 1.11768 1.11850 1.13346 1.14652 1.17203 1.19201 1.20456 1.21751 1.23382 1.24987 1.26431 1.31376 1.31771 1.33619 1.36966 1.40752 1.44361 1.52681 1.52828 1.71188 1.72193 1.79471 1.86173 22.29089 22.40323 22.47685 22.47709 22.49147 22.50852 22.55462 22.56649 22.58496 22.59404 22.61344 22.61560 22.67652 22.68292 22.69279 22.69614 22.76278 22.78909 22.79071 41.51765 41.52275 41.57767 41.61597 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 O O O O 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 -0.266997 -0.266995 -0.210735 -0.210797 -0.086256 0.348485 0.348561 0.197230 0.197153 -0.335086 -0.335035 -0.350976 -0.350952 -0.249985 -0.249990 -0.255248 -0.255272 -0.246300 -0.246310 -0.260636 -0.260591 -0.670227 -0.670197 0.236174 0.236181 0.263878 0.263847 0.224727 0.224728 0.227033 0.227031 0.228477 0.228479 0.237167 0.224634 0.237147 0.224629 0.224529 0.257990 0.219005 0.257973 0.224527 0.218997 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 23 O O O O C C C C C C C C C C C C C C C C C C C -0.266997 -0.266995 -0.210735 -0.210797 -0.086256 0.348485 0.348561 0.197230 0.197153 -0.098911 -0.098854 -0.087097 -0.087105 -0.025259 -0.025262 -0.028214 -0.028241 -0.017823 -0.017830 0.201166 0.201185 0.031297 0.031300 0.00000 -4.20372341e-06 -9.45562387e-04 7.84422139e-01 2.33845795e+02 -2.76605938e+01 1.95583686e+02 1.76596783e-02 1.54195539e-02 2.03592771e+02 -6.4901 -0.0006 -0.0002 0.0005 8.0017 8.8404 20.4334 25.9954 34.1144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4060 23.3730 33.0648 43.8170 48.2257 56.0721 80.5926 83.5292 92.4177 93.6984 115.8015 159.3637 161.0224 199.8462 204.4403 228.6571 245.8590 259.4143 265.8415 285.7076 307.7041 316.0113 358.8865 373.1223 400.8587 408.5818 416.2155 444.1297 500.3204 504.4969 573.6143 616.4770 618.0970 646.9172 685.6869 690.6389 695.1204 707.4974 708.3675 729.8508 756.1264 778.3503 787.2253 812.1681 813.7085 832.8368 847.9978 851.4257 912.8390 919.0589 924.1738 956.3226 960.1542 976.3496 979.0439 992.1258 992.7346 994.3679 995.8604 1010.9457 1022.0286 1032.4610 1032.7655 1087.1674 1092.5600 1095.9555 1096.3860 1153.5286 1153.8300 1155.6968 1158.5836 1171.9203 1174.6250 1175.0203 1198.9887 1201.3261 1208.9189 1275.8785 1276.1131 1323.4489 1331.1198 1352.8380 1353.2524 1375.1889 1380.5735 1388.7754 1388.8646 1434.1563 1440.9067 1454.7820 1455.2524 1462.1239 1462.2105 1481.8478 1483.0145 1484.0584 1484.1544 1587.2384 1593.0427 1608.4430 1609.3684 1614.0551 1646.6146 2992.0603 2992.1152 3029.9693 3030.0481 3086.3255 3086.3576 3094.1935 3094.2907 3120.2625 3120.3504 3124.8341 3124.9803 3135.6242 3136.1202 3149.8591 3150.8194 3160.6390 3161.4634 3172.4412 3172.7657 2.9521 3.0074 3.6372 3.7848 3.8566 3.8222 4.2810 4.2118 5.6998 3.8198 5.1166 4.3879 2.9086 1.6288 1.3389 3.2065 3.8420 3.6721 5.9826 5.7283 3.1225 3.1431 8.9180 5.9225 2.7745 2.8263 3.5587 3.5711 3.4830 3.6629 8.6089 6.4090 6.3323 6.3399 5.2770 4.5212 3.3037 1.8183 1.7825 3.2117 2.3231 2.1973 2.8188 1.3638 1.4137 3.4246 1.2537 1.2619 3.5297 1.9180 1.5664 3.0584 4.9517 1.4064 1.3920 4.0159 4.8065 1.4950 1.4013 2.7714 3.8745 2.2824 2.1816 1.7885 1.6657 2.1108 2.0997 2.2503 1.7547 2.8302 5.9777 2.9708 1.0580 1.1296 1.1453 1.1190 4.1952 1.1163 1.1187 1.3884 1.2961 1.2716 1.2710 6.4507 9.1062 1.2315 1.2320 2.2592 2.2696 1.0986 1.0950 1.0440 1.0441 2.1051 2.1479 1.0606 1.0508 5.9076 6.2916 5.9171 6.0739 10.1935 10.3820 1.0360 1.0360 1.0595 1.0595 1.0974 1.0974 1.1028 1.1028 1.1063 1.1063 1.0848 1.0848 1.0888 1.0889 1.0936 1.0933 1.0971 1.0966 1.0981 1.0982 0.0007 0.0010 0.0023 0.0043 0.0053 0.0071 0.0164 0.0173 0.0287 0.0198 0.0404 0.0657 0.0444 0.0383 0.0330 0.0988 0.1368 0.1456 0.2491 0.2755 0.1742 0.1849 0.6768 0.4858 0.2627 0.2780 0.3632 0.4150 0.5137 0.5493 1.6689 1.4351 1.4254 1.5632 1.4618 1.2706 0.9405 0.5362 0.5270 1.0080 0.7825 0.7843 1.0292 0.5300 0.5515 1.3995 0.5312 0.5390 1.7329 0.9545 0.7883 1.6480 2.6896 0.7899 0.7861 2.3290 2.7909 0.8710 0.8188 1.6688 2.3845 1.4335 1.3710 1.2455 1.1715 1.4938 1.4871 1.7642 1.3764 2.2271 4.7276 2.4039 0.8601 0.9189 0.9701 0.9515 3.6124 1.0707 1.0734 1.4328 1.3531 1.3712 1.3714 7.1876 10.2260 1.3994 1.4001 2.7377 2.7764 1.3699 1.3663 1.3150 1.3153 2.7235 2.7832 1.3762 1.3637 8.7688 9.4073 9.0192 9.2688 15.6462 16.5850 5.4645 5.4647 5.7310 5.7315 6.1590 6.1592 6.2209 6.2212 6.3462 6.3464 6.2408 6.2415 6.3071 6.3098 6.3928 6.3952 6.4573 6.4579 6.5113 6.5135 0.4345 0.4952 0.9158 0.5446 1.4898 0.0759 0.9325 1.9449 0.5397 0.1376 0.0487 0.0588 2.1359 2.5354 0.0845 0.6871 0.7086 0.5037 1.8310 0.6797 20.3259 0.2574 11.3283 3.4942 0.0000 0.0042 1.6490 0.5351 15.3374 0.5132 15.2908 0.3268 0.2085 22.0342 8.0668 1.1335 5.5631 24.4363 109.8704 16.2315 19.5308 7.8445 14.7039 0.0473 8.0818 4.9088 0.0901 0.3479 1.5067 6.3741 0.0428 64.6668 0.0760 0.3052 0.6104 0.6523 0.2837 0.4941 0.0097 21.9955 310.4870 2.4424 17.4249 47.6177 2.1250 23.7141 0.6193 268.6845 2.1930 167.6347 41.0765 0.3097 3.0543 0.0054 5.9240 0.1870 40.3115 7.0839 0.2115 3.3854 0.0459 0.1534 0.8473 0.3356 0.5052 24.0655 31.7748 5.6156 7.4164 18.8246 4.5629 14.3353 16.6455 16.1496 35.5782 4.6369 20.8758 0.5059 2.9031 3.2058 12.6216 64.8082 206.4725 25.4432 12.7288 46.7341 4.7376 64.5088 10.9254 1.7569 1.7798 27.0388 23.9565 0.2298 0.1837 7.4645 11.6591 59.9024 4.2662 14.3542 33.3174 16.1683 0.5753 8 8 8 8 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 -0.02 0.03 0.02 0.03 -0.04 0.02 0.04 -0.01 -0.04 -0.04 0.03 -0.05 0.00 0.00 -0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 0.00 -0.04 -0.02 0.00 -0.03 0.02 0.01 -0.02 -0.02 -0.01 -0.05 0.01 0.00 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