Gaussian 09 GINC-KIMIK2023 CBGUSER 000156317 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:18,17,22,21,20,19,14,13,15,16,10,8,12,11,7,4,5,9,3,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3C3C3CC3C3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s2s6;s7;s8;s10s11;s5;s7s13;s4;s9s15;s8;s10;s11;s12;s19;s20s21;s6;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s1;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7392.inp" -scrdir="/scratch/" chk=000156317.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156317 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 6 37 9 40 4 7 8 5 15 6 13 9 23 10 14 11 17 16 24 12 18 12 19 20 14 25 26 16 27 28 29 30 31 32 33 34 21 35 22 36 22 38 39 1.4295 0.9722 1.4256 0.9724 1.431 1.4173 1.4193 1.4142 1.4768 1.5148 1.3971 1.5361 1.0973 1.4058 1.3999 1.408 1.503 1.4965 1.0967 1.4014 1.507 1.4066 1.4057 1.4054 1.3899 1.0874 1.0849 1.3397 1.0746 1.087 1.0936 1.0909 1.0938 1.0909 1.0946 1.0944 1.3951 1.083 1.3948 1.0836 1.3908 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 4 4 7 3 3 5 4 4 6 1 1 1 5 5 9 3 3 10 3 3 11 2 2 2 6 6 16 7 7 12 8 8 12 10 10 11 5 5 14 7 7 13 4 4 16 9 9 15 8 8 8 29 29 30 10 10 10 32 32 33 11 11 21 12 12 22 19 19 22 20 20 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 40 7 8 8 5 15 15 6 13 13 5 9 23 9 23 23 10 14 14 11 17 17 6 16 24 16 24 24 12 18 18 12 19 19 11 20 20 14 25 25 13 26 26 16 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 22 36 36 22 38 38 21 39 39 108.5022 107.543 118.5558 124.6876 116.7554 120.0666 122.3764 117.5556 121.3667 119.8657 118.7163 108.6395 108.8318 107.3284 113.6523 109.1724 109.0268 120.5362 120.1463 119.3175 122.8408 123.0425 113.9349 110.1854 107.5141 107.6097 113.0125 109.7464 108.6024 121.7519 119.6019 118.6461 119.1748 121.6449 119.1804 118.9396 121.6172 119.4432 120.3949 120.3931 119.2083 120.9671 123.7178 115.2831 121.6406 123.407 113.3905 123.1352 117.3268 119.2214 110.7991 116.2006 111.5156 96.4026 114.1788 107.0037 114.835 110.2387 112.1093 108.7462 101.0301 109.4599 120.8082 125.3792 113.6623 120.7081 124.056 115.2041 119.9412 120.1035 119.9458 119.919 120.0776 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 40 40 40 7 7 8 8 4 4 8 8 4 4 7 7 3 3 15 15 3 3 5 5 4 4 4 13 13 13 4 4 6 6 1 1 1 5 5 5 23 23 23 3 3 14 14 3 3 10 10 3 3 17 17 3 3 3 11 11 11 2 2 6 6 24 24 7 7 18 18 7 7 7 12 12 12 8 8 19 19 8 8 12 12 10 10 11 11 5 5 25 25 4 4 27 27 11 11 35 35 12 12 36 36 19 19 38 38 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 9 9 9 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 15 15 15 15 6 6 6 6 6 6 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 12 12 12 12 18 18 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 5 9 23 6 16 24 5 15 5 15 10 14 10 14 11 17 11 17 6 13 6 13 16 27 16 27 1 9 23 1 9 23 14 25 14 25 2 16 24 2 16 24 2 16 24 12 18 12 18 13 26 13 26 12 19 12 19 29 30 31 29 30 31 15 28 15 28 15 28 11 20 11 20 32 33 34 32 33 34 10 20 10 20 21 35 21 35 22 36 22 36 7 26 7 26 9 28 9 28 22 38 22 38 21 39 21 39 20 39 20 39 46.293 170.5132 -71.6318 -60.9855 175.4569 58.6417 0.4613 -179.1006 -179.1258 1.3123 179.9609 -0.0485 -0.4192 179.5713 179.9676 5.1674 0.3737 -174.4265 -178.1028 -0.7436 1.4799 178.839 -166.2938 28.9084 14.1338 -150.6639 95.3774 -25.9301 -147.8742 -82.0113 156.6812 34.7371 0.6098 -178.6825 178.0386 -1.2536 153.278 -86.4236 34.9554 -85.522 34.7764 156.1554 36.5028 156.8012 -81.8198 0.2136 -179.8608 -179.7771 0.1485 -0.087 177.7538 179.9036 -2.2555 -0.1082 179.925 175.1239 -4.8429 42.8692 151.5236 -85.4982 -132.352 -23.6976 99.2807 99.4338 -87.0891 -22.3792 151.0979 -144.4023 29.0748 0.0665 179.9726 -179.8598 0.0463 -153.6713 83.0944 -39.1162 26.2566 -96.9777 140.8117 -0.1187 179.9731 179.8489 -0.0593 -179.9897 -4.7357 0.0436 175.2976 -179.8831 2.2698 0.0225 -177.8246 -0.1947 -178.2085 179.1058 1.092 -2.7282 -176.0878 163.4736 -9.8859 0.0101 178.891 -175.7661 3.1148 0.0315 -179.3102 178.0602 -1.2815 -0.0477 179.2945 -178.9303 0.4118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12552 LenP2D= 40630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.04D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00226 0.00428 0.00588 0.01030 0.01222 0.01347 0.01488 0.01550 0.01593 0.01609 0.01702 0.01796 0.01961 0.02013 0.02021 0.02061 0.02075 0.02082 0.02090 0.02099 0.02143 0.02160 0.02168 0.02176 0.02179 0.02194 0.02237 0.02679 0.04183 0.04810 0.05526 0.06371 0.06779 0.06999 0.07240 0.07315 0.07681 0.08105 0.13560 0.14564 0.15616 0.15905 0.15983 0.15996 0.16000 0.16002 0.16008 0.16016 0.16029 0.16073 0.16131 0.16153 0.16337 0.16442 0.16752 0.16878 0.19240 0.21558 0.21989 0.22523 0.22579 0.23819 0.24318 0.24523 0.24612 0.24721 0.24958 0.27301 0.28035 0.30123 0.31216 0.31904 0.32234 0.32602 0.33868 0.34016 0.34081 0.34292 0.34357 0.34383 0.34510 0.34707 0.34955 0.35138 0.35195 0.35263 0.35353 0.35394 0.35613 0.35779 0.36795 0.37893 0.39236 0.40346 0.40758 0.41238 0.41681 0.41892 0.42416 0.44122 0.44460 0.44942 0.45662 0.45802 0.45962 0.46688 0.47850 0.48894 0.52707 0.52895 0.55574 0.65255 0.84801 RFO step: Lambda=-8.40134208D-08. 1 2 3 0.00095682 0.00000157 0.00000000 0.00000142 0.00000003 0.00000003 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 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.82010 1.87238 2.80491 1.87608 2.76944 2.77294 2.70526 2.66174 2.79135 2.86655 2.70316 2.91890 2.10109 2.70185 2.72505 2.70855 2.88245 2.84542 2.09762 2.69822 2.87588 2.76432 2.72882 2.73058 2.62307 2.07361 2.06499 2.57754 2.06467 2.06873 2.07774 2.08708 2.09421 2.07567 2.09071 2.09121 2.62788 2.06613 2.62739 2.06558 2.70876 2.07029 2.07030 1.89494 1.88990 2.05655 2.15920 2.06731 2.09286 2.14531 2.04188 2.11615 2.10302 2.05940 1.94027 1.83153 1.87769 2.01483 1.89788 1.89640 2.12070 2.06764 2.09424 2.07894 2.13945 2.06045 1.95487 1.87008 1.92171 1.95175 1.85076 1.91518 2.07793 2.07777 2.12743 2.11496 2.10636 2.06182 2.08227 2.14045 2.05976 2.10270 2.07930 2.10021 2.11942 2.08196 2.08171 2.14762 2.06144 2.07253 2.12102 2.05642 2.10572 1.94908 1.91396 1.97990 1.86516 1.88343 1.86704 1.96768 1.94739 1.93789 1.87218 1.86308 1.87046 2.12852 2.07961 2.07451 2.12825 2.08694 2.06793 2.09289 2.09863 2.09161 2.09483 2.09676 2.09159 0.34569 2.53535 -1.73049 -1.25857 2.87818 0.79622 0.22697 -2.82705 -2.89794 0.33122 2.97815 -0.20083 -0.17923 2.92497 -2.93230 0.31135 0.22607 -2.81346 -3.12785 -0.09147 -0.06874 2.96764 -2.95997 0.24298 0.26680 -2.81344 1.70700 -0.37630 -2.51215 -1.33193 2.86796 0.73211 -0.07528 3.11350 2.96445 -0.12996 2.65491 -1.52876 0.55823 -1.48607 0.61345 2.70044 0.65057 2.75009 -1.44611 0.00093 3.13187 -3.10270 0.02824 0.04137 -3.08457 -3.13703 0.02021 -0.10424 3.02661 2.93992 -0.21242 0.28076 2.34485 -1.85223 -2.75980 -0.69571 1.39040 1.68916 -1.44568 -0.45921 2.68913 -2.50787 0.64047 0.12482 -3.05815 -3.00580 0.09441 3.13817 1.03002 -1.05536 -0.01439 -2.12254 2.07526 -0.07553 3.10553 3.07654 -0.02558 -3.10567 -0.00010 0.02549 3.13106 -3.08947 0.06396 0.01125 -3.11850 0.10000 -3.05723 -3.08934 0.03661 0.02077 -3.12776 3.10063 -0.04790 -0.00979 3.12048 -3.11545 0.01481 0.00470 -3.13312 3.13457 -0.00324 -0.00575 3.13208 -3.13606 0.00177 -0.00007 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00008 -0.00004 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00004 -0.00007 0.00000 0.00006 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 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-0.00020 -0.00002 0.00001 0.00020 -0.00006 -0.00009 -0.00013 -0.00016 -0.00002 0.00000 0.00005 0.00007 0.00041 0.00007 0.00026 0.00043 0.00009 0.00028 0.00003 0.00000 0.00000 -0.00003 -0.00008 -0.00010 -0.00008 0.00012 0.00009 0.00011 -0.00006 -0.00008 -0.00007 0.00024 -0.00003 0.00031 0.00004 0.00009 0.00009 0.00002 0.00002 0.00026 0.00037 0.00008 0.00019 -0.00022 -0.00021 -0.00024 -0.00004 -0.00003 -0.00005 -0.00016 -0.00010 -0.00018 -0.00011 -0.00014 -0.00008 0.00003 0.00007 0.00031 0.00035 0.00030 0.00016 0.00021 0.00002 -0.00012 -0.00006 -0.00028 -0.00032 -0.00039 -0.00043 0.00020 0.00020 0.00030 0.00031 0.00021 0.00030 0.00024 0.00033 -0.00003 -0.00004 -0.00001 -0.00001 0.00011 0.00005 0.00009 0.00003 0.00002 0.00004 0.00002 0.00004 0.00009 0.00010 0.00000 0.00001 -0.00023 -0.00024 -0.00025 -0.00026 -0.00015 -0.00001 -0.00002 0.00005 0.00002 -0.00002 -0.00004 -0.00003 0.00005 0.00001 0.00005 0.00010 0.00004 -0.00001 0.00003 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00003 0.00009 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00011 -0.00005 -0.00005 0.00000 0.00004 0.00000 -0.00004 0.00002 -0.00004 0.00001 0.00004 0.00009 0.00039 -0.00026 -0.00008 -0.00010 -0.00004 -0.00003 0.00000 0.00002 0.00000 -0.00007 0.00006 0.00010 -0.00009 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00009 -0.00007 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00004 0.00001 -0.00005 0.00004 -0.00003 -0.00012 0.00014 -0.00011 0.00008 0.00003 0.00011 0.00004 -0.00016 -0.00004 0.00005 0.00001 -0.00003 -0.00004 0.00001 0.00012 -0.00004 -0.00001 0.00004 0.00005 -0.00008 0.00002 -0.00003 0.00002 0.00002 -0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00436 -0.00415 -0.00413 0.00423 0.00426 0.00429 0.00034 0.00053 0.00048 0.00066 -0.00030 -0.00032 -0.00043 -0.00045 -0.00025 -0.00017 -0.00012 -0.00003 -0.00029 -0.00019 -0.00046 -0.00037 0.00022 0.00032 0.00040 0.00050 0.00062 0.00010 0.00029 0.00053 0.00001 0.00020 0.00001 0.00005 0.00010 0.00014 0.00009 0.00003 0.00005 0.00044 0.00037 0.00039 0.00022 0.00015 0.00017 0.00051 0.00036 0.00053 0.00039 0.00016 0.00022 0.00013 0.00019 0.00057 0.00067 0.00048 0.00059 -0.00051 -0.00047 -0.00054 -0.00042 -0.00039 -0.00046 -0.00042 -0.00048 -0.00046 -0.00053 -0.00047 -0.00053 -0.00006 -0.00007 0.00009 0.00008 0.00029 0.00020 0.00023 0.00014 0.00005 0.00008 -0.00048 -0.00047 -0.00058 -0.00057 0.00024 0.00031 0.00034 0.00041 0.00039 0.00045 0.00038 0.00044 0.00000 -0.00006 -0.00004 -0.00010 0.00009 0.00016 -0.00001 0.00005 0.00010 0.00017 0.00003 0.00010 0.00006 0.00009 0.00000 0.00003 -0.00031 -0.00033 -0.00038 -0.00040 2.81996 1.87236 2.80489 1.87613 2.76946 2.77293 2.70522 2.66171 2.79140 2.86655 2.70322 2.91900 2.10113 2.70184 2.72509 2.70858 2.88243 2.84546 2.09763 2.69824 2.87590 2.76441 2.72880 2.73057 2.62305 2.07360 2.06500 2.57752 2.06469 2.06873 2.07772 2.08709 2.09420 2.07566 2.09068 2.09124 2.62789 2.06612 2.62740 2.06558 2.70872 2.07030 2.07030 1.89506 1.88985 2.05650 2.15921 2.06736 2.09286 2.14527 2.04190 2.11610 2.10303 2.05944 1.94036 1.83192 1.87743 2.01475 1.89778 1.89636 2.12067 2.06764 2.09427 2.07894 2.13938 2.06051 1.95497 1.86999 1.92169 1.95172 1.85076 1.91520 2.07793 2.07774 2.12746 2.11493 2.10645 2.06175 2.08226 2.14044 2.05977 2.10266 2.07930 2.10026 2.11943 2.08191 2.08174 2.14760 2.06133 2.07267 2.12091 2.05650 2.10576 1.94919 1.91399 1.97974 1.86512 1.88348 1.86705 1.96765 1.94735 1.93790 1.87230 1.86304 1.87045 2.12856 2.07966 2.07443 2.12826 2.08691 2.06795 2.09291 2.09858 2.09164 2.09480 2.09676 2.09162 0.34133 2.53120 -1.73462 -1.25434 2.88244 0.80050 0.22731 -2.82652 -2.89746 0.33189 2.97785 -0.20116 -0.17965 2.92452 -2.93255 0.31118 0.22596 -2.81349 -3.12813 -0.09166 -0.06921 2.96727 -2.95976 0.24329 0.26720 -2.81294 1.70762 -0.37620 -2.51185 -1.33140 2.86797 0.73231 -0.07527 3.11355 2.96455 -0.12982 2.65500 -1.52874 0.55827 -1.48563 0.61382 2.70083 0.65079 2.75024 -1.44594 0.00144 3.13224 -3.10217 0.02862 0.04153 -3.08436 -3.13690 0.02040 -0.10367 3.02728 2.94040 -0.21184 0.28025 2.34438 -1.85277 -2.76023 -0.69610 1.38994 1.68874 -1.44617 -0.45968 2.68860 -2.50834 0.63994 0.12476 -3.05822 -3.00571 0.09449 3.13846 1.03022 -1.05513 -0.01425 -2.12249 2.07534 -0.07601 3.10506 3.07596 -0.02615 -3.10543 0.00021 0.02584 3.13147 -3.08908 0.06442 0.01163 -3.11806 0.10001 -3.05729 -3.08938 0.03651 0.02086 -3.12760 3.10062 -0.04784 -0.00969 3.12065 -3.11543 0.01491 0.00476 -3.13303 3.13457 -0.00322 -0.00606 3.13175 -3.13644 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.006441 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.341120e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 6 37 9 40 4 7 8 5 15 6 13 9 23 10 14 11 17 16 24 12 18 12 19 20 14 25 26 16 27 28 29 30 31 32 33 34 21 35 22 36 22 38 39 1.4923 0.9908 1.4843 0.9928 1.4655 1.4674 1.4316 1.4085 1.4771 1.5169 1.4305 1.5446 1.1119 1.4298 1.442 1.4333 1.5253 1.5057 1.11 1.4278 1.5218 1.4628 1.444 1.445 1.3881 1.0973 1.0927 1.364 1.0926 1.0947 1.0995 1.1044 1.1082 1.0984 1.1064 1.1066 1.3906 1.0933 1.3904 1.0931 1.4334 1.0956 1.0956 -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 6 9 4 4 7 3 3 5 4 4 6 1 1 1 5 5 9 3 3 10 3 3 11 2 2 2 6 6 16 7 7 12 8 8 12 10 10 11 5 5 14 7 7 13 4 4 16 9 9 15 8 8 8 29 29 30 10 10 10 32 32 33 11 11 21 12 12 22 19 19 22 20 20 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 40 7 8 8 5 15 15 6 13 13 5 9 23 9 23 23 10 14 14 11 17 17 6 16 24 16 24 24 12 18 18 12 19 19 11 20 20 14 25 25 13 26 26 16 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 22 36 36 22 38 38 21 39 39 108.5722 108.2831 117.8318 123.7132 118.4484 119.9122 122.9172 116.9911 121.2462 120.4939 117.9952 111.1694 104.939 107.5835 115.4412 108.7406 108.6557 121.5071 118.4668 119.9914 119.1147 122.5814 118.0549 112.0059 107.1475 110.1056 111.8271 106.0405 109.7316 119.0568 119.0477 121.8926 121.178 120.6855 118.1338 119.3052 122.6387 118.0153 120.4757 119.1354 120.3334 121.4339 119.2872 119.2729 123.0496 118.1121 118.7473 121.5257 117.8241 120.649 111.6739 109.6616 113.44 106.8659 107.9124 106.9737 112.7398 111.5772 111.0329 107.2679 106.7466 107.1696 121.9552 119.1529 118.8605 121.9396 119.5731 118.4839 119.9138 120.2427 119.8404 120.025 120.1356 119.8391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 40 40 40 7 7 8 8 4 4 8 8 4 4 7 7 3 3 15 15 3 3 5 5 4 4 4 13 13 13 4 4 6 6 1 1 1 5 5 5 23 23 23 3 3 14 14 3 3 10 10 3 3 17 17 3 3 3 11 11 11 2 2 6 6 24 24 7 7 18 18 7 7 7 12 12 12 8 8 19 19 8 8 12 12 10 10 11 11 5 5 25 25 4 4 27 27 11 11 35 35 12 12 36 36 19 19 38 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 6 6 6 9 9 9 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 15 15 15 15 6 6 6 6 6 6 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 12 12 12 12 18 18 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 5 9 23 6 16 24 5 15 5 15 10 14 10 14 11 17 11 17 6 13 6 13 16 27 16 27 1 9 23 1 9 23 14 25 14 25 2 16 24 2 16 24 2 16 24 12 18 12 18 13 26 13 26 12 19 12 19 29 30 31 29 30 31 15 28 15 28 15 28 11 20 11 20 32 33 34 32 33 34 10 20 10 20 21 35 21 35 22 36 22 36 7 26 7 26 9 28 9 28 22 38 22 38 21 39 21 39 20 39 20 19.8065 145.265 -99.15 -72.1105 164.9075 45.6198 13.0043 -161.9782 -166.0398 18.9777 170.6355 -11.5069 -10.2688 167.5887 -168.0084 17.8392 12.953 -161.1994 -179.2124 -5.2408 -3.9385 170.0331 -169.594 13.9216 15.2864 -161.198 97.8039 -21.5604 -143.9356 -76.3137 164.3221 41.9469 -4.3131 178.3903 169.8507 -7.446 152.115 -87.5918 31.984 -85.1453 35.1479 154.7236 37.2752 157.5684 -82.8559 0.0536 179.4432 -177.7718 1.6178 2.3705 -176.7331 -179.7385 1.1579 -5.9725 173.4117 168.445 -12.1708 16.0862 134.3501 -106.1248 -158.125 -39.8612 79.6639 96.7815 -82.8316 -26.3111 154.0757 -143.6903 36.6965 7.1517 -175.2191 -172.2198 5.4095 179.8039 59.0159 -60.4677 -0.8245 -121.6126 118.9038 -4.3276 177.9337 176.2729 -1.4658 -177.9418 -0.006 1.4607 179.3966 -177.0137 3.6648 0.6446 -178.6769 5.7298 -175.1665 -177.006 2.0977 1.1901 -179.2076 177.6533 -2.7444 -0.5607 178.7905 -178.5023 0.8488 0.2691 -179.5145 179.5977 -0.1859 -0.3293 179.455 -179.683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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7.247901 8.452037 6.434188 1.098396 5.079826 2.570296 4.989838 3.891742 8.031069 9.630022 5.989746 3.560884 7.350042 9.377902 7.016874 6.623271 7.052825 0.000000 6.746326 8.400138 4.258183 5.206080 5.173159 6.519331 2.859451 4.970265 7.732571 2.185963 4.588645 3.321840 4.166761 2.865262 6.538452 7.611152 6.488909 1.106356 5.791170 3.764554 6.023584 5.141681 6.838156 8.507917 4.658094 2.292369 6.805433 8.581098 6.896705 6.945762 7.065185 1.775373 0.000000 7.207872 8.134101 4.251102 5.276201 5.226795 6.627852 2.861005 4.872159 7.775430 2.179336 4.502974 3.300602 4.167019 2.856247 6.698166 7.750855 6.286942 1.106621 5.689158 3.787794 5.952402 5.126469 6.768561 8.677185 4.634268 2.249491 7.047422 8.767731 6.607909 6.533567 7.083072 1.769620 1.780864 0.000000 8.430486 7.898150 4.141620 5.170067 6.499710 7.690345 4.930153 2.722302 7.627754 4.682547 2.195187 3.485520 6.991004 6.343095 5.237378 6.471146 2.511434 6.039838 1.093347 3.915663 2.144056 3.431161 8.469998 8.551974 8.080275 7.068324 4.523074 6.806469 3.579445 2.133186 2.465250 6.131790 6.739425 6.618600 0.000000 8.999166 9.849327 4.992491 6.408922 7.035646 8.534851 4.181360 4.713239 9.346418 2.766831 3.487578 2.200380 6.497293 5.162293 7.442803 8.763151 6.012909 2.665162 3.915372 1.093055 3.429134 2.139491 9.042658 10.264804 7.306854 5.058363 7.270585 9.553812 6.830389 6.038898 6.463888 1.884560 3.335134 3.442868 5.008204 0.000000 0.990818 4.472543 4.397710 3.361256 2.435668 2.037319 4.519863 5.685030 3.206257 5.783686 6.703643 6.741024 2.793992 3.812836 3.795436 3.735920 6.357502 6.387138 7.989222 8.042039 9.064199 9.086138 2.630206 3.317644 2.825240 4.450838 4.617912 4.552696 5.967315 7.367092 6.619771 7.418476 5.949765 6.572742 8.245319 8.346799 0.000000 10.378874 10.205866 5.914907 7.185954 8.399009 9.733478 6.206730 4.659558 9.883382 5.394266 3.470100 3.967574 8.582656 7.627707 7.490143 8.790404 4.905916 6.339383 2.160718 3.433892 1.095552 2.194926 10.471615 10.813977 9.635618 8.080748 6.809060 9.182217 5.975471 4.443448 4.888738 5.992506 7.087076 7.009482 2.470206 4.324777 10.027370 0.000000 10.610251 11.024210 6.233124 7.667783 8.609142 10.076803 5.919356 5.397923 10.596147 4.677169 3.965263 3.469976 8.380489 7.160854 8.373119 9.734790 6.251491 5.035603 3.433143 2.159347 2.194914 1.095555 10.705723 11.534982 9.314885 7.277490 7.912488 10.336941 7.261430 5.985494 6.469033 4.328787 5.735221 5.746207 4.328494 2.461706 10.062684 2.523654 0.000000 3.845189 0.992779 5.712539 4.408773 3.824556 2.783595 6.457025 6.569203 2.028129 7.848826 7.943682 8.524171 4.793978 6.020786 4.190718 3.254837 6.350245 8.772790 8.983501 9.962198 10.310063 10.756523 2.500629 2.311133 4.821631 6.856961 5.156776 3.733586 5.344746 7.021482 6.828437 9.802134 8.875438 8.578136 8.843329 10.546167 4.681110 11.118443 11.839610 0.000000 0.6133718 0.1747319 0.1433353 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= 248 248 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12497 LenP2D= 40337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.09D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.733419937909 -921.866573242253 -0.133153304344 -922.074082426437 -0.207509184184 -922.087960686350 -0.013878259913 -922.094379881433 -0.006419195082 -922.096296475020 -0.001916593588 -922.096308009840 -0.000011534820 -922.096361593719 -0.000053583879 -922.096363436155 -0.000001842436 -922.096432019893 -0.000068583737 -922.096432221739 -0.000000201846 -922.096432206595 0.000000015144 -922.096432402480 -0.000000195885 -922.096432422459 -0.000000019979 -922.096432425381 -0.000000002922 -922.096432425382 -0.000000000001 -922.096432425404 -0.000000000021 -922.096432425444 -0.000000000040 -922.096432425 18 9.191174106283e+02 -5.589337761663e+03 2.027292716105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.49746350e-01 -7.63236980e-01 -2.05911668e-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 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 -0.020348357 0.012493003 -0.025207600 0.006714367 0.009227661 0.031486084 0.005583708 0.020815124 -0.004794056 -0.013444187 0.009154975 -0.001811183 -0.002414191 0.024324510 0.008095634 0.013948628 0.005700768 0.009321946 0.019374644 -0.013409961 0.000598275 -0.004730454 0.024592941 0.007236288 0.003587861 0.002697777 -0.011658308 0.011330457 -0.020664261 0.006788611 -0.018301330 0.010939448 -0.002737976 -0.001037254 -0.023699095 0.001410846 0.011477079 -0.013754176 0.001090907 -0.030458541 -0.021313753 -0.002503905 -0.002762294 -0.014413549 -0.015598220 -0.022312826 0.001670643 -0.004063190 -0.005982358 0.012229565 0.016269269 -0.002209849 -0.006344064 0.008925459 0.036127546 0.015805596 -0.005120716 0.035926761 0.005417469 -0.001728126 -0.011821678 0.022818150 -0.002178149 0.005539697 -0.027755551 0.003384143 -0.003577919 -0.005467867 0.011678199 -0.005999393 -0.002748338 -0.012575459 -0.005544718 -0.004746250 0.001791811 0.007851906 -0.002165284 0.000819500 0.011658799 0.002765514 0.002107529 -0.003715624 0.005045182 0.000279500 -0.014023017 -0.001208345 -0.006617755 0.015990739 -0.003370950 -0.004090594 -0.007399180 0.006184634 -0.003702053 0.008909982 0.004776509 -0.002683135 0.000576022 -0.007016025 -0.005174996 -0.008720310 -0.004138014 -0.001395255 -0.008812518 0.002743335 0.000703450 -0.003996245 -0.007353557 0.000805982 0.006580233 -0.012396963 -0.008587397 0.003428328 0.005523664 -0.000390540 0.006254388 -0.002360677 0.000507543 -0.013248903 -0.010599785 0.009317636 0.036127546 0.011977754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.138589751380 -922.138605536783 -0.000015785403 -922.138605355127 0.000000181656 -922.138605691626 -0.000000336498 -922.138605712471 -0.000000020845 -922.138605736140 -0.000000023669 -922.138605737421 -0.000000001281 -922.138605737502 -0.000000000080 -922.138605737497 0.000000000005 -922.138605737 9 9.174594557034e+02 -5.533698684561e+03 2.000432026938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759767 -18.758697 -9.956137 -9.952504 -9.922900 -9.921573 -9.919111 -9.918918 -9.918345 -9.917536 -9.916400 -9.916102 -9.910495 -9.908060 -9.907864 -9.907576 -9.907103 -9.906585 -9.905031 -9.902549 -9.896261 -9.891061 -0.930184 -0.918071 -0.806551 -0.781124 -0.749280 -0.734735 -0.720915 -0.686337 -0.677452 -0.656677 -0.653590 -0.652384 -0.596574 -0.583346 -0.571921 -0.556078 -0.540711 -0.510158 -0.497795 -0.483864 -0.462814 -0.451902 -0.451349 -0.429537 -0.424251 -0.418247 -0.410127 -0.397153 -0.393782 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0.24756 0.50812 0.26827 0.51597 0.24747 0.50833 0.25551 0.50778 0.25446 0.51920 0.22748 0.51943 0.25349 0.48530 0.16273 0.51626 0.25538 0.51627 0.25572 0.49078 0.17528 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 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 -0.454346 -0.427680 0.124086 0.094597 0.285916 -0.264617 0.316586 -0.003574 -0.231868 -0.017962 0.250156 0.299192 -0.453893 -0.444909 -0.311423 -0.197322 -0.875096 -0.830277 -0.397485 -0.436227 -0.268718 -0.265626 0.209063 0.233469 0.245835 0.255344 0.258239 0.223720 0.286146 0.241918 0.223615 0.236552 0.236153 0.237761 0.253321 0.227076 0.351968 0.228363 0.228006 0.333940 0.00000 5.10756746e-01 -5.63489372e-01 -4.59848869e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2982 -1.4322 -0.1169 1.9366 -117.9356 -113.7710 -135.5994 3.2039 -4.5947 -4.0881 4.4998 8.6643 -13.1641 3.2039 -4.5947 -4.0881 26.6194 -10.4515 6.0389 22.6594 -4.0139 34.9893 -6.4662 -6.1797 -8.8514 17.7649 -6602.9152 -2035.9683 -372.9131 0.9271 -340.9659 79.7201 -29.9939 -8.5656 11.8918 -1518.8648 -1379.9597 -427.4614 -81.6265 45.0907 21.7688 0 -922.1386057 8.968E-9 1.83E-5 3.3454564,6.4416992,-9.7871556,2.3820529,-3.4160411,-3.039417 C01 [X(C20H18O2)] 0.5107567 -0.5634894 -0.0459849 @ 0.000034550 -0.000042849 0.000091089 -0.000007809 0.000002483 -0.000021113 -0.000002304 0.000013564 -0.000014953 0.000007294 0.000007358 -0.000005629 0.000020467 -0.000007150 0.000010476 -0.000040192 -0.000019094 -0.000108211 -0.000022097 0.000015193 0.000002990 -0.000015086 0.000008130 -0.000000913 0.000007020 0.000031901 0.000026609 0.000007780 0.000010933 -0.000001672 -0.000018404 0.000023435 0.000003435 0.000013168 -0.000027758 0.000008311 -0.000002212 -0.000015045 -0.000004262 0.000005302 -0.000006803 0.000008016 -0.000009891 -0.000008701 -0.000005502 0.000001959 0.000000459 -0.000004176 0.000036720 0.000001013 -0.000002121 -0.000005615 -0.000029918 -0.000026471 -0.000003009 -0.000010447 0.000006622 0.000004629 0.000004721 0.000001694 0.000001875 -0.000006434 -0.000002953 0.000004222 -0.000001832 0.000007319 -0.000011806 0.000010206 0.000000518 0.000000466 -0.000002726 -0.000000615 -0.000004372 0.000008488 -0.000001300 0.000011665 0.000001943 0.000002355 -0.000023300 -0.000011081 -0.000002785 0.000001885 0.000000724 -0.000005049 0.000006634 -0.000000527 0.000011508 -0.000008354 0.000004215 -0.000002594 0.000010840 -0.000005840 0.000000466 0.000000260 0.000011125 0.000023353 0.000004412 0.000009151 0.000008420 -0.000012425 -0.000000480 0.000012310 0.000009100 -0.000001632 0.000003388 -0.000007313 -0.000002976 -0.000003104 0.000000720 0.000033943 -0.000021895 -0.000001059 0.000000227 0.000008500 -0.000002144 0.000000666 -0.000002674 0.000006424 0.000001414 0.000000613 272.21279999999985 AuxInfo=1/0/N:18,17,22,21,20,19,14,13,15,16,10,8,12,11,7,4,5,9,3,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3C3C3CC3C3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s2s6;s7;s8;s10s11;s5;s7s13;s4;s9s15;s8;s10;s11;s12;s19;s20s21;s6;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s1;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000156317 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:18,17,22,21,20,19,14,13,15,16,10,8,12,11,7,4,5,9,3,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3C3C3CC3C3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s2s6;s7;s8;s10s11;s5;s7s13;s4;s9s15;s8;s10;s11;s12;s19;s20s21;s6;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s1;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20873.inp" -scrdir="/scratch/" chk=000156317-Freq.chk nprocshared=8 mem=21GB #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 000156317 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000102 0.000019 0.207624 0.027147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.705138e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1693.6685935230 256 600 256 77 77 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 40 40 40 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 0 272.21279999999985 AuxInfo=1/0/N:18,17,22,21,20,19,14,13,15,16,10,8,12,11,7,4,5,9,3,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3C3C3CC3C3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s2s6;s7;s8;s10s11;s5;s7s13;s4;s9s15;s8;s10;s11;s12;s19;s20s21;s6;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s1;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695712 0.000000 4.666416 4.938692 0.000000 3.406793 3.639350 1.465525 0.000000 2.482554 3.320688 2.488068 1.408532 0.000000 1.492333 2.511393 3.892651 2.549821 1.516912 0.000000 5.015761 5.832156 1.467379 2.511769 2.868239 4.378001 0.000000 5.890587 5.693848 1.431561 2.554612 3.808780 5.096157 2.490767 0.000000 2.408598 1.484296 4.409922 2.957329 2.588420 1.544612 5.287586 5.303093 0.000000 6.364651 7.204895 2.527894 3.832230 4.296614 5.802869 1.429757 2.905268 6.692428 0.000000 7.049217 7.092823 2.469906 3.833804 4.956894 6.347167 2.842713 1.433305 6.690825 2.494633 0.000000 7.251651 7.768627 2.890084 4.343821 5.163128 6.652509 2.462906 2.522910 7.297578 1.427838 1.462817 0.000000 3.184066 4.469956 2.867758 2.464752 1.430453 2.526713 2.468595 4.284679 3.881583 3.763947 5.128532 4.931157 0.000000 4.370080 5.590072 2.499971 2.850693 2.446829 3.805537 1.442035 3.788762 5.032575 2.486945 4.280674 3.784399 1.388067 0.000000 3.565846 3.287871 2.585037 1.477119 2.460566 2.867246 3.873457 3.089282 2.505081 5.072484 4.471792 5.306619 3.783446 4.309053 0.000000 3.171659 2.405875 3.833016 2.497973 2.880116 2.526367 5.005928 4.416522 1.505731 6.299658 5.819380 6.637243 4.309508 5.158646 1.363977 0.000000 6.344167 5.395633 2.593782 3.091541 4.443588 5.442218 3.894884 1.525325 5.208257 4.407735 2.537212 3.890473 5.252836 5.045474 2.965799 4.107954 0.000000 7.082178 8.245083 3.909117 5.049359 5.187466 6.633448 2.544242 4.422791 7.731143 1.521850 3.905481 2.578918 4.277486 2.890879 6.391287 7.534656 5.915140 0.000000 8.287268 8.079809 3.796115 5.037510 6.267847 7.585605 4.286247 2.500411 7.743244 3.796920 1.444028 2.493417 6.547103 5.723930 5.391468 6.706872 2.902471 5.065852 0.000000 8.611764 9.205362 4.330602 5.779997 6.581227 8.073738 3.806907 3.817385 8.736183 2.520343 2.492668 1.444960 6.249372 5.006232 6.690835 8.036627 5.022730 3.014466 2.822619 0.000000 9.450358 9.424369 4.945160 6.276914 7.431969 8.808891 5.137961 3.780866 9.065983 4.298747 2.478834 2.872068 7.540385 6.550321 6.722117 8.055081 4.289866 5.272103 1.390615 2.445858 0.000000 9.594968 9.934169 5.162338 6.592688 7.567245 9.025412 4.941572 4.302636 9.512174 3.791716 2.869792 2.479240 7.410078 6.243814 7.289742 8.649784 5.189464 4.401351 2.444711 1.390356 1.433413 0.000000 2.113240 2.594319 4.588562 3.375412 2.149646 1.111852 4.872626 5.834348 2.172730 6.277074 7.043454 7.244455 2.684342 4.058492 3.847919 3.440611 6.205943 6.945566 8.323276 8.651810 9.521310 9.668043 0.000000 2.368030 2.137284 5.381852 3.916390 3.452837 2.136694 6.212198 6.282898 1.110011 7.617862 7.658778 8.249180 4.648904 5.866766 3.335939 2.151258 6.165724 8.606786 8.692979 9.676600 10.010893 10.457891 2.615155 0.000000 3.191074 4.721447 3.963330 3.449193 2.186029 2.707711 3.463734 5.375595 4.195810 4.646228 6.195731 5.904251 1.097308 2.160851 4.642425 4.932297 6.305290 4.894174 7.621642 7.163704 8.582150 8.378601 2.473933 4.803279 0.000000 5.100966 6.518384 3.491171 3.942675 3.432436 4.662031 2.194371 4.668235 5.991820 2.706449 4.918049 4.126586 2.145733 1.092747 5.396446 6.217165 6.003143 2.485062 6.334613 5.133067 6.986842 6.466002 4.758203 6.772599 2.476813 0.000000 4.473042 4.215332 2.813462 2.212804 3.423037 3.933253 4.204661 2.834621 3.490978 5.190198 4.117794 5.141322 4.633857 4.923651 1.092575 2.118399 2.459892 6.608973 4.808463 6.428401 6.137229 6.847559 4.935689 4.209561 5.569839 5.994593 0.000000 3.925672 2.937676 4.720254 3.491658 3.968309 3.493375 5.976579 5.087074 2.237055 7.209470 6.466440 7.412400 5.395220 6.218650 2.140381 1.094723 4.524434 8.499934 7.186076 8.768774 8.542959 9.261796 4.359197 2.475057 5.999521 7.282282 2.447990 0.000000 5.802810 4.385036 2.726336 2.731868 3.971120 4.769410 4.112939 2.185010 4.358140 4.905528 3.439663 4.656239 4.951909 5.020146 2.412784 3.336996 1.099491 6.369244 3.967988 5.898741 5.349790 6.187852 5.476157 5.335451 5.929478 6.040463 2.181485 3.765642 0.000000 7.348563 6.088033 3.377580 4.037022 5.317314 6.350466 4.491853 2.163337 6.098952 4.777339 2.696710 4.069274 6.010482 5.690871 4.002974 5.065129 1.104436 6.228623 2.668261 5.010795 3.957216 4.979535 7.020848 7.088426 7.046814 6.568125 3.529816 5.439109 1.770110 0.000000 6.595388 5.844715 3.265210 3.609164 5.010406 5.876397 4.595293 2.213497 5.501051 5.061912 3.023778 4.424672 5.930500 5.764555 3.118527 4.194952 1.108210 6.582679 3.085747 5.442100 4.417321 5.450319 6.755445 6.336991 6.987116 6.738391 2.265442 4.388202 1.785084 1.778351 0.000000 8.128763 9.241345 4.719574 5.972350 6.229164 7.693222 3.477612 4.973171 8.741638 2.194265 4.158717 2.708188 5.369475 3.981619 7.247901 8.452037 6.434189 1.098396 5.079826 2.570296 4.989838 3.891742 8.031069 9.630022 5.989746 3.560884 7.350043 9.377902 7.016874 6.623271 7.052825 0.000000 6.746327 8.400138 4.258183 5.206080 5.173159 6.519332 2.859451 4.970266 7.732571 2.185964 4.588646 3.321840 4.166761 2.865263 6.538452 7.611152 6.488910 1.106356 5.791170 3.764554 6.023584 5.141681 6.838156 8.507917 4.658095 2.292369 6.805433 8.581098 6.896706 6.945762 7.065185 1.775373 0.000000 7.207872 8.134102 4.251102 5.276201 5.226795 6.627852 2.861006 4.872159 7.775429 2.179337 4.502974 3.300602 4.167019 2.856248 6.698166 7.750855 6.286942 1.106622 5.689158 3.787793 5.952402 5.126469 6.768561 8.677185 4.634268 2.249491 7.047422 8.767731 6.607909 6.533566 7.083072 1.769620 1.780864 0.000000 8.430486 7.898150 4.141621 5.170067 6.499710 7.690346 4.930154 2.722302 7.627754 4.682547 2.195188 3.485520 6.991004 6.343095 5.237377 6.471146 2.511435 6.039839 1.093348 3.915663 2.144055 3.431162 8.469999 8.551975 8.080276 7.068324 4.523074 6.806469 3.579445 2.133187 2.465250 6.131791 6.739426 6.618600 0.000000 8.999166 9.849327 4.992491 6.408922 7.035646 8.534851 4.181360 4.713239 9.346417 2.766831 3.487578 2.200380 6.497293 5.162294 7.442802 8.763151 6.012909 2.665163 3.915372 1.093055 3.429134 2.139490 9.042658 10.264804 7.306854 5.058363 7.270585 9.553812 6.830388 6.038898 6.463888 1.884560 3.335135 3.442867 5.008204 0.000000 0.990818 4.472543 4.397710 3.361256 2.435668 2.037318 4.519863 5.685030 3.206257 5.783687 6.703643 6.741024 2.793993 3.812836 3.795437 3.735920 6.357502 6.387138 7.989222 8.042039 9.064199 9.086138 2.630206 3.317643 2.825240 4.450838 4.617912 4.552696 5.967315 7.367091 6.619771 7.418477 5.949766 6.572743 8.245320 8.346799 0.000000 10.378874 10.205866 5.914908 7.185954 8.399009 9.733478 6.206730 4.659558 9.883382 5.394265 3.470100 3.967574 8.582656 7.627707 7.490143 8.790404 4.905916 6.339383 2.160718 3.433892 1.095552 2.194926 10.471615 10.813978 9.635618 8.080747 6.809060 9.182217 5.975471 4.443448 4.888738 5.992506 7.087076 7.009481 2.470206 4.324777 10.027370 0.000000 10.610251 11.024210 6.233125 7.667783 8.609142 10.076803 5.919357 5.397923 10.596147 4.677169 3.965263 3.469976 8.380489 7.160854 8.373119 9.734790 6.251492 5.035603 3.433143 2.159347 2.194914 1.095554 10.705723 11.534982 9.314885 7.277490 7.912488 10.336942 7.261429 5.985494 6.469033 4.328787 5.735222 5.746207 4.328494 2.461706 10.062684 2.523653 0.000000 3.845189 0.992779 5.712540 4.408773 3.824556 2.783596 6.457025 6.569203 2.028129 7.848826 7.943683 8.524171 4.793978 6.020786 4.190719 3.254838 6.350245 8.772790 8.983502 9.962199 10.310063 10.756524 2.500629 2.311134 4.821631 6.856961 5.156777 3.733586 5.344747 7.021482 6.828438 9.802134 8.875439 8.578137 8.843330 10.546167 4.681110 11.118444 11.839610 0.000000 C20H18O2 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 0 272.21279999999985 AuxInfo=1/0/N:18,17,22,21,20,19,14,13,15,16,10,8,12,11,7,4,5,9,3,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:40OOC3C3C3CC3C3CC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s3;s2s6;s7;s8;s10s11;s5;s7s13;s4;s9s15;s8;s10;s11;s12;s19;s20s21;s6;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s1;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6133718 0.1747319 0.1433353 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12497 LenP2D= 40337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.09D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.812030122529 -921.931339265056 -0.119309142528 -922.110151641454 -0.178812376398 -922.127891304647 -0.017739663192 -922.135786059341 -0.007894754695 -922.138445082031 -0.002659022690 -922.138471463339 -0.000026381308 -922.138481912191 -0.000010448852 -922.138484403483 -0.000002491292 -922.138610771667 -0.000126368184 -922.138610741381 0.000000030286 -922.138610893237 -0.000000151857 -922.138611108038 -0.000000214801 -922.138611174481 -0.000000066443 -922.138611176030 -0.000000001549 -922.138611176095 -0.000000000065 -922.138611176126 -0.000000000030 -922.138611176129 -0.000000000004 -922.138611176 18 9.174594348637e+02 -5.533698637299e+03 2.000431997736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796270. IVT= 219246 IEndB= 219246 NGot= 2818572288 MDV= 2277263187 LenX= 2277263187 LenY= 2277197210 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588863. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.36D+03 2.41D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.82D+02 2.54D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.23D+00 7.16D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 5.68D-04 1.54D-03. 83 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.02D-07 2.38D-05. 10 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.55D-11 4.98D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 7.51D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 575 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.102 -6.699 250.242 5.642 -8.511 115.392 810.511 -1.794 597.829 14.577 -29.476 197.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3043.400S 2017-08-31T14:23:26.000+02:00 -18.75976 -18.75870 -9.95614 -9.95251 -9.92290 -9.92157 -9.91911 -9.91892 -9.91835 -9.91754 -9.91640 -9.91610 -9.91050 -9.90806 -9.90786 -9.90758 -9.90710 -9.90659 -9.90503 -9.90255 -9.89626 -9.89106 -0.93018 -0.91807 -0.80655 -0.78112 -0.74928 -0.73474 -0.72092 -0.68634 -0.67745 -0.65668 -0.65359 -0.65238 -0.59657 -0.58335 -0.57192 -0.55608 -0.54071 -0.51016 -0.49780 -0.48386 -0.46281 -0.45190 -0.45135 -0.42954 -0.42425 -0.41825 -0.41013 -0.39715 -0.39378 -0.38680 -0.38434 -0.37612 -0.36840 -0.36326 -0.36154 -0.34969 -0.34688 -0.33866 -0.33420 -0.33378 -0.32179 -0.32004 -0.30796 -0.29520 -0.28832 -0.28403 -0.27749 -0.26934 -0.26200 -0.24392 -0.22656 -0.21988 -0.21597 -0.20903 -0.16987 -0.10013 -0.05667 -0.04903 -0.01561 0.00503 0.02207 0.04981 0.06329 0.08075 0.08650 0.09030 0.10378 0.10801 0.11164 0.11597 0.12382 0.12625 0.13472 0.13818 0.13885 0.14118 0.14180 0.15009 0.15477 0.16217 0.17357 0.17898 0.18180 0.18512 0.19007 0.19421 0.20526 0.20735 0.22162 0.22811 0.23294 0.23787 0.24279 0.24371 0.25223 0.25982 0.26096 0.27174 0.28310 0.28720 0.28834 0.29162 0.30487 0.30716 0.31500 0.31997 0.32489 0.33099 0.33189 0.34163 0.34587 0.34642 0.35218 0.36147 0.36461 0.37178 0.37667 0.37699 0.37957 0.38609 0.39031 0.39629 0.40136 0.40280 0.40925 0.41543 0.42159 0.42418 0.42969 0.43313 0.43632 0.44893 0.45362 0.45874 0.46857 0.47769 0.48442 0.49244 0.50357 0.51751 0.52409 0.52738 0.54474 0.55543 0.56007 0.56933 0.57896 0.59565 0.60650 0.61331 0.62137 0.62806 0.63674 0.64669 0.66524 0.67077 0.67672 0.68596 0.69113 0.70800 0.71471 0.73971 0.77968 0.78862 0.80126 0.81372 0.83537 0.84962 0.86326 0.88738 0.89453 0.90894 0.91518 0.93883 0.94971 0.95562 0.96152 0.97217 0.98086 0.99191 0.99413 1.00505 1.01626 1.02057 1.04535 1.05388 1.08063 1.09205 1.09894 1.10921 1.13285 1.13475 1.15300 1.17505 1.18075 1.20987 1.22158 1.23570 1.25090 1.26593 1.27898 1.29758 1.29990 1.32640 1.35688 1.39656 1.41266 1.45074 1.47498 1.48749 1.68857 1.75064 22.27903 22.44689 22.49728 22.53787 22.56904 22.57112 22.59654 22.62124 22.63303 22.64372 22.65342 22.66833 22.69217 22.71994 22.74341 22.76317 22.77287 22.80093 22.80581 22.84297 41.51085 41.52401 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 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 -0.454352 -0.427674 0.123969 0.094590 0.285902 -0.264563 0.316595 -0.003578 -0.231914 -0.017923 0.250176 0.299151 -0.453856 -0.444853 -0.311439 -0.197297 -0.875106 -0.830275 -0.397487 -0.436183 -0.268718 -0.265632 0.209052 0.233477 0.245838 0.255339 0.258243 0.223715 0.286147 0.241922 0.223613 0.236548 0.236150 0.237756 0.253322 0.227069 0.351967 0.228360 0.228009 0.333940 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 -0.102385 -0.093735 0.123969 0.094590 0.285902 -0.055511 0.316595 -0.003578 0.001563 -0.017923 0.250176 0.299151 -0.208018 -0.189514 -0.053196 0.026418 -0.123425 -0.119822 -0.144165 -0.209113 -0.040358 -0.037622 0.00000 5.18368730e-01 5.57019018e-01 3.79292586e-02 3.99101863e+02 -6.69875930e+00 2.50241519e+02 5.64224910e+00 -8.51114310e+00 1.15392403e+02 -32.2598 -10.7272 -0.0008 -0.0007 -0.0004 3.0432 7.9627 43.0589 49.0535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.8993 43.0305 49.0383 72.5787 86.2957 117.4578 139.5160 149.3291 168.7828 189.1515 224.8807 238.3692 260.2930 264.5121 287.4694 320.2810 322.4114 345.7808 358.4431 387.1311 391.3135 427.8735 439.7305 464.3154 476.9221 493.4242 510.9955 536.1296 558.7442 574.6480 588.6233 608.8562 633.0421 644.5696 661.6068 709.5803 753.8218 759.8318 769.6216 787.5914 795.8729 812.4003 829.7607 868.2777 875.3216 881.2992 912.4014 929.2505 959.6791 967.8899 978.0069 980.5094 987.1984 991.6719 1020.0319 1032.8370 1035.8364 1051.6659 1060.1345 1062.9368 1078.3197 1117.0747 1169.7395 1172.5616 1180.2743 1185.9016 1188.4878 1207.4505 1234.6205 1246.6160 1260.8955 1294.9904 1313.9772 1323.7255 1324.9821 1358.2002 1373.1850 1378.3071 1392.4403 1398.1232 1403.4215 1416.4816 1425.9963 1437.9000 1450.5038 1465.0564 1478.0957 1482.3487 1498.2537 1507.8515 1529.6862 1554.8844 1564.9141 1598.7200 1623.6349 1641.6492 2945.4718 2969.9109 2980.1931 2983.2834 3047.5290 3051.3110 3106.8076 3118.0903 3120.3981 3128.7282 3144.7768 3145.3351 3162.9647 3169.9132 3171.8074 3176.5545 3530.2837 3565.4656 1.4860 3.8077 3.9082 4.0634 2.6598 2.8066 1.6657 2.8578 3.7955 3.2084 4.1980 3.9865 1.3148 1.1983 3.8941 4.3665 3.9574 3.0326 3.8991 3.3012 3.2285 3.4302 4.4927 5.1872 3.8192 4.2789 5.2745 4.2548 3.9037 4.0736 4.5876 3.7594 4.5849 5.5170 4.5736 3.9966 2.5583 1.4904 3.0586 1.9390 4.2295 2.6364 1.8267 4.1167 2.0396 3.2594 3.9055 4.1358 1.3590 1.3754 4.9283 2.1545 1.3339 1.5107 2.4744 1.5291 1.5907 2.8567 1.8861 2.3141 2.7282 2.3189 1.2465 1.4843 1.1676 1.0983 1.2215 1.7010 1.4894 1.5412 1.1241 2.2096 2.2531 3.0902 1.6001 1.9960 2.6428 4.2773 2.3341 1.2517 1.2220 2.3132 2.3370 6.1155 2.4737 1.3529 1.2588 1.0501 1.1676 1.6353 5.5187 6.2294 5.7607 6.5573 5.9007 7.0339 1.0839 1.0438 1.0420 1.0841 1.0974 1.0929 1.0962 1.0893 1.0925 1.0855 1.0890 1.0866 1.0932 1.0935 1.0983 1.0969 1.0661 1.0666 0.0009 0.0042 0.0055 0.0126 0.0117 0.0228 0.0191 0.0375 0.0637 0.0676 0.1251 0.1335 0.0525 0.0494 0.1896 0.2639 0.2424 0.2136 0.2952 0.2915 0.2913 0.3700 0.5118 0.6589 0.5118 0.6138 0.8115 0.7206 0.7181 0.7926 0.9365 0.8211 1.0825 1.3505 1.1795 1.1856 0.8565 0.5070 1.0674 0.7087 1.5784 1.0252 0.7410 1.8286 0.9207 1.4916 1.9156 2.1041 0.7374 0.7592 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