Gaussian 09 GINC-KIMIK2034 CBGUSER 000263151 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,14,10,12,11,13,3,8,4,7,5,6,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s1s7;s4;s5;s6;s5;s6;s7;s9;s14s15;s10;s11;s12;s13;s17s19;s18s20;s3;s3;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23347.inp" -scrdir="/scratch/" chk=000263151.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 000263151 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 12 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 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 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 8 3 5 6 4 23 24 7 9 10 12 11 13 8 14 25 26 15 27 17 28 18 29 19 30 20 31 16 32 16 33 34 21 35 22 36 21 37 22 38 39 40 1.4551 1.4425 1.5444 1.5251 1.5239 1.4994 1.1155 1.107 1.4063 1.4028 1.4026 1.4008 1.4056 1.3988 1.503 1.4012 1.1088 1.1082 1.3966 1.088 1.3971 1.0894 1.3953 1.0919 1.3979 1.0931 1.3998 1.0894 1.3968 1.0887 1.3989 1.0886 1.088 1.3991 1.0884 1.3999 1.0884 1.3981 1.0885 1.3968 1.0885 1.0881 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 5 2 2 2 4 4 23 3 3 7 2 2 10 2 2 11 4 4 8 1 1 1 7 7 25 4 4 15 5 5 17 6 6 18 5 5 19 6 6 20 7 7 16 9 9 16 14 14 15 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 21 21 21 22 22 22 8 3 5 6 5 6 6 4 23 24 23 24 24 7 9 9 10 12 12 11 13 13 8 14 14 7 25 26 25 26 26 15 27 27 17 28 28 18 29 29 19 30 30 20 31 31 16 32 32 16 33 33 15 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 115.1119 107.5213 104.2171 108.8027 109.267 115.5753 110.7936 112.6145 108.2728 110.2864 108.1064 111.8336 105.3804 120.158 120.1969 119.6248 119.6615 120.4591 119.8683 117.772 122.796 119.4315 120.5864 119.9043 119.4937 114.0043 107.7049 101.1921 110.8925 112.4763 110.0959 120.1755 120.0177 119.8064 119.9259 120.1399 119.9315 120.358 119.1832 120.4586 119.9977 119.5138 120.4875 120.1218 120.6383 119.2364 120.1681 120.0444 119.7875 120.1462 119.8887 119.9651 119.981 119.9641 120.0549 120.1787 119.8425 119.9785 120.0173 119.9704 120.0122 120.135 119.8097 120.0553 120.2721 119.6985 120.0291 119.8938 120.0253 120.0808 119.7986 120.0399 120.1615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 1 1 5 5 5 6 6 6 1 1 3 3 6 6 1 1 3 3 5 5 2 2 23 23 24 24 3 3 9 9 3 3 7 7 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 4 4 4 14 14 14 4 4 8 8 4 4 27 27 5 5 28 28 6 6 29 29 5 5 30 30 6 6 31 31 7 7 32 32 9 9 33 33 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 8 8 8 8 8 8 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 5 6 7 25 26 4 23 24 4 23 24 4 23 24 10 12 10 12 10 12 11 13 11 13 11 13 7 9 7 9 7 9 8 14 8 14 15 27 15 27 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 1 25 26 1 25 26 16 32 16 32 16 33 16 33 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 15 34 15 34 14 34 14 34 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 40 -63.2671 -179.1761 62.5863 44.0319 -79.469 165.0106 50.6058 -68.8723 176.3036 163.1367 43.6587 -71.1655 -71.1164 169.4056 54.5814 -165.011 16.2043 80.3083 -98.4764 -48.1474 133.068 50.0558 -130.2233 171.0887 -9.1904 -63.9489 115.772 -22.9248 158.7177 96.6498 -81.7077 -147.7804 33.8622 3.0883 -178.3585 -178.5449 0.0083 178.3285 -1.4422 -0.0377 -179.8085 -178.695 1.8985 0.097 -179.3096 178.8756 -1.4759 0.0934 179.7419 179.5287 -0.6164 -0.2019 179.6529 -179.4441 1.2325 0.2723 -179.0511 -12.07 109.6872 -126.5379 169.3709 -68.8719 54.903 0.0718 -179.931 178.6409 -1.3619 -0.0128 -179.9654 179.7584 -0.1942 -0.1386 -179.9529 179.2692 -0.5451 -0.0235 -179.9116 -179.8765 0.2354 -0.243 179.7819 -179.888 0.1369 -0.1186 -179.9325 179.2142 -0.5996 -0.1226 179.8868 179.8802 -0.1104 0.0931 -179.9163 -179.9544 0.0362 -0.0104 -179.9126 179.8037 -0.0986 0.1789 -179.89 -179.9331 -0.002 0.2015 -179.8963 -179.8234 0.0788 -0.1083 179.9607 179.7049 -0.2261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 240 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= 12846 LenP2D= 41711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.04D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00472 0.00688 0.00922 0.01412 0.01432 0.01505 0.01592 0.01794 0.02044 0.02064 0.02075 0.02088 0.02091 0.02093 0.02097 0.02102 0.02103 0.02107 0.02110 0.02112 0.02113 0.02115 0.02115 0.02116 0.02117 0.02118 0.02123 0.02129 0.02138 0.02149 0.03872 0.05242 0.05421 0.06232 0.06660 0.07556 0.09295 0.10093 0.10680 0.11997 0.12276 0.14678 0.15891 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16028 0.16037 0.18521 0.20096 0.21955 0.21999 0.22000 0.22006 0.22027 0.22552 0.23564 0.23694 0.24018 0.24285 0.24704 0.26143 0.27293 0.29063 0.30994 0.31249 0.31982 0.32033 0.32724 0.32767 0.33043 0.33635 0.34599 0.34866 0.34891 0.34981 0.34988 0.34992 0.34995 0.35003 0.35011 0.35030 0.35035 0.35038 0.35064 0.35242 0.38403 0.40629 0.41536 0.41615 0.41693 0.41863 0.42179 0.44527 0.45190 0.45274 0.45544 0.45630 0.45736 0.45795 0.45913 0.45936 0.46118 0.46238 0.50141 RFO step: Lambda=-2.26162907D-07. 1 2 0.00094356 0.00000027 0.00000106 0.00000105 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 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 2.83230 2.77590 2.93662 2.90729 2.91127 2.87794 2.09210 2.09034 2.68125 2.67852 2.67865 2.67672 2.68434 2.67421 2.87579 2.67507 2.10098 2.08673 2.66645 2.07398 2.66876 2.07175 2.66382 2.07107 2.67100 2.06596 2.67431 2.06816 2.66655 2.07437 2.67424 2.07058 2.07051 2.67281 2.07113 2.67622 2.07094 2.67138 2.07149 2.66809 2.07100 2.07105 2.07089 1.97413 1.85778 1.84157 1.90599 1.89994 2.00712 1.94238 1.97586 1.85647 1.93271 1.90415 1.93616 1.85236 2.09698 2.10660 2.07909 2.09433 2.10820 2.07886 2.05648 2.15612 2.07059 2.09899 2.09001 2.09385 1.98683 1.91186 1.82135 1.91437 1.93885 1.88647 2.11221 2.07969 2.09128 2.10389 2.08915 2.09001 2.10961 2.07254 2.10104 2.09977 2.07499 2.10832 2.10571 2.10100 2.07641 2.10858 2.08553 2.08908 2.08901 2.09638 2.09780 2.08746 2.09695 2.09877 2.09760 2.08991 2.09565 2.09606 2.09207 2.09505 2.10147 2.08817 2.09354 2.09942 2.08854 2.09522 2.08473 2.09842 2.10002 2.08498 2.09929 2.09892 -1.14621 3.11982 1.03036 0.84093 -1.30936 2.95754 0.89209 -1.19884 3.07917 2.86950 0.77857 -1.22661 -1.22094 2.97132 0.96614 -2.84616 0.36033 1.44899 -1.62771 -0.78089 2.42559 0.93763 -2.20683 3.02413 -0.12033 -1.08846 2.05026 -0.39399 2.78230 1.66944 -1.43745 -2.57922 0.59708 0.06543 -3.10379 -3.11032 0.00364 3.10273 -0.03465 -0.00451 3.14130 -3.07629 0.08260 0.00150 -3.12280 3.08335 -0.07392 0.00609 3.13200 3.13736 -0.00553 -0.00150 3.13879 -3.13340 0.02114 0.00530 -3.12334 -0.27249 1.87643 -2.32230 2.89679 -1.23747 0.84698 0.00036 3.14145 3.11441 -0.02769 0.00132 -3.13938 3.13867 -0.00202 -0.00493 -3.13902 3.11936 -0.01473 -0.00341 -3.14028 3.13950 0.00263 -0.01032 3.13218 -3.13593 0.00657 -0.00422 -3.14134 3.12461 -0.01252 -0.00358 3.13688 3.13853 -0.00421 0.00273 -3.13772 -3.13976 0.00297 0.00075 -3.13600 3.13482 -0.00193 0.00453 -3.13808 3.14139 -0.00122 0.00684 -3.13960 -3.13566 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0.00003 -0.00004 -0.00008 0.00000 -0.00007 -0.00003 -0.00008 -0.00001 -0.00007 0.00000 -0.00006 -0.00001 -0.00001 -0.00012 -0.00001 -0.00007 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00026 0.00026 -0.00036 0.00001 -0.00027 0.00014 0.00011 0.00032 -0.00021 -0.00007 0.00009 -0.00025 0.00001 -0.00002 0.00001 0.00015 -0.00018 -0.00001 -0.00011 0.00013 -0.00002 -0.00008 0.00002 0.00006 0.00002 -0.00010 0.00020 -0.00005 0.00000 -0.00007 -0.00003 0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00022 -0.00003 -0.00016 0.00024 0.00036 0.00039 -0.00055 -0.00074 -0.00051 -0.00011 -0.00030 -0.00007 -0.00012 -0.00031 -0.00008 0.00113 0.00186 0.00069 0.00142 0.00093 0.00166 -0.00047 0.00032 -0.00057 0.00022 -0.00066 0.00014 0.00052 0.00050 0.00094 0.00092 0.00065 0.00062 0.00003 -0.00001 0.00006 0.00001 0.00004 0.00000 0.00001 -0.00002 0.00045 0.00028 -0.00028 -0.00044 -0.00033 -0.00064 0.00038 0.00007 0.00042 0.00055 -0.00034 -0.00020 -0.00043 -0.00075 0.00037 0.00006 -0.00039 -0.00054 -0.00066 -0.00034 -0.00049 -0.00061 -0.00003 0.00004 -0.00008 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00003 0.00004 0.00020 0.00020 0.00013 0.00025 0.00000 0.00011 -0.00025 -0.00012 0.00007 0.00020 -0.00021 -0.00009 0.00010 0.00023 0.00003 -0.00001 -0.00004 -0.00008 0.00000 0.00004 -0.00002 0.00002 0.00011 0.00011 0.00010 0.00011 0.00004 -0.00006 -0.00007 -0.00018 0.00000 -0.00001 -0.00013 -0.00014 0.00000 0.00010 -0.00012 -0.00002 -0.00077 -0.00008 -0.00019 0.00031 0.00024 -0.00009 0.00007 0.00002 0.00004 0.00001 -0.00008 -0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00008 0.00000 0.00003 -0.00001 0.00010 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00000 -0.00002 0.00001 0.00006 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00034 0.00011 -0.00051 0.00005 -0.00026 0.00029 -0.00003 0.00054 -0.00018 -0.00003 0.00011 -0.00042 -0.00002 -0.00002 0.00004 0.00018 -0.00022 0.00002 -0.00009 0.00013 -0.00005 -0.00010 -0.00001 0.00011 0.00013 -0.00011 0.00011 -0.00009 0.00005 -0.00009 -0.00005 0.00010 -0.00005 -0.00002 0.00006 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00004 0.00002 -0.00006 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00004 0.00008 -0.00004 -0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00004 0.00004 0.00023 -0.00004 -0.00018 -0.00022 -0.00011 -0.00001 -0.00017 -0.00047 -0.00018 0.00016 -0.00015 0.00014 0.00039 0.00009 0.00038 0.00085 0.00123 0.00038 0.00075 0.00046 0.00084 -0.00040 0.00060 -0.00050 0.00050 -0.00039 0.00060 0.00027 0.00037 0.00090 0.00101 0.00044 0.00055 -0.00009 0.00012 -0.00020 0.00001 -0.00006 -0.00012 0.00004 -0.00001 0.00020 -0.00005 -0.00017 -0.00042 -0.00010 -0.00031 0.00026 0.00005 0.00046 0.00059 -0.00049 -0.00036 -0.00058 -0.00077 0.00043 0.00024 0.00011 -0.00001 -0.00016 -0.00010 -0.00022 -0.00036 -0.00007 -0.00009 0.00014 0.00012 -0.00004 -0.00006 0.00001 0.00000 -0.00004 0.00004 0.00021 0.00029 0.00027 0.00029 0.00013 0.00015 -0.00014 -0.00006 0.00007 0.00015 -0.00014 -0.00003 0.00004 0.00016 0.00007 -0.00001 0.00009 0.00001 -0.00001 0.00006 0.00000 0.00008 0.00016 0.00019 0.00008 0.00011 0.00003 -0.00014 0.00001 -0.00016 -0.00007 -0.00010 -0.00015 -0.00018 -0.00009 0.00008 -0.00020 -0.00003 2.83154 2.77582 2.93643 2.90760 2.91151 2.87786 2.09218 2.09036 2.68128 2.67853 2.67857 2.67670 2.68434 2.67424 2.87576 2.67504 2.10106 2.08673 2.66648 2.07397 2.66886 2.07173 2.66382 2.07107 2.67099 2.06597 2.67431 2.06816 2.66656 2.07437 2.67422 2.07060 2.07052 2.67275 2.07114 2.67621 2.07095 2.67144 2.07148 2.66810 2.07099 2.07107 2.07091 1.97414 1.85812 1.84168 1.90548 1.89999 2.00686 1.94267 1.97583 1.85700 1.93253 1.90412 1.93627 1.85194 2.09696 2.10658 2.07913 2.09451 2.10797 2.07889 2.05639 2.15625 2.07054 2.09890 2.09000 2.09396 1.98696 1.91175 1.82147 1.91428 1.93891 1.88638 2.11216 2.07979 2.09123 2.10387 2.08921 2.08998 2.10963 2.07252 2.10104 2.09979 2.07501 2.10828 2.10575 2.10102 2.07635 2.10856 2.08556 2.08906 2.08903 2.09638 2.09778 2.08748 2.09692 2.09878 2.09759 2.08991 2.09565 2.09606 2.09210 2.09501 2.10144 2.08825 2.09350 2.09939 2.08857 2.09521 2.08475 2.09844 2.09999 2.08498 2.09925 2.09896 -1.14598 3.11979 1.03018 0.84071 -1.30947 2.95753 0.89192 -1.19931 3.07898 2.86966 0.77843 -1.22646 -1.22054 2.97141 0.96652 -2.84531 0.36155 1.44937 -1.62696 -0.78043 2.42643 0.93723 -2.20623 3.02363 -0.11983 -1.08885 2.05087 -0.39373 2.78268 1.67034 -1.43644 -2.57878 0.59763 0.06534 -3.10367 -3.11052 0.00365 3.10267 -0.03477 -0.00446 3.14129 -3.07608 0.08255 0.00133 -3.12322 3.08325 -0.07423 0.00635 3.13206 3.13782 -0.00493 -0.00199 3.13844 -3.13398 0.02037 0.00573 -3.12310 -0.27238 1.87641 -2.32246 2.89670 -1.23769 0.84662 0.00030 3.14136 3.11454 -0.02758 0.00128 -3.13943 3.13869 -0.00203 -0.00497 -3.13898 3.11958 -0.01443 -0.00314 -3.13999 3.13963 0.00278 -0.01046 3.13212 -3.13586 0.00672 -0.00436 -3.14137 3.12465 -0.01236 -0.00351 3.13687 3.13861 -0.00420 0.00271 -3.13766 -3.13976 0.00305 0.00091 -3.13580 3.13490 -0.00182 0.00455 -3.13822 3.14140 -0.00138 0.00677 -3.13970 -3.13582 0.00090 -0.00084 -3.14125 3.13615 -0.00426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000021 0.004625 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.057238e-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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 8 3 5 6 4 23 24 7 9 10 12 11 13 8 14 25 26 15 27 17 28 18 29 19 30 20 31 16 32 16 33 34 21 35 22 36 21 37 22 38 39 40 1.4988 1.4689 1.554 1.5385 1.5406 1.5229 1.1071 1.1062 1.4189 1.4174 1.4175 1.4165 1.4205 1.4151 1.5218 1.4156 1.1118 1.1042 1.411 1.0975 1.4122 1.0963 1.4096 1.096 1.4134 1.0933 1.4152 1.0944 1.4111 1.0977 1.4151 1.0957 1.0957 1.4144 1.096 1.4162 1.0959 1.4136 1.0962 1.4119 1.0959 1.096 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 5 2 2 2 4 4 23 3 3 7 2 2 10 2 2 11 4 4 8 1 1 1 7 7 25 4 4 15 5 5 17 6 6 18 5 5 19 6 6 20 7 7 16 9 9 16 14 14 15 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 21 21 21 22 22 22 8 3 5 6 5 6 6 4 23 24 23 24 24 7 9 9 10 12 12 11 13 13 8 14 14 7 25 26 25 26 26 15 27 27 17 28 28 18 29 29 19 30 30 20 31 31 16 32 32 16 33 33 15 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 113.1095 106.4427 105.5139 109.205 108.8585 114.9993 111.2904 113.2082 106.3677 110.7363 109.0998 110.9339 106.1326 120.1483 120.6993 119.123 119.9963 120.7908 119.1102 117.8276 123.5364 118.6358 120.2635 119.7488 119.9688 113.837 109.5416 104.3559 109.6856 111.0882 108.087 121.0209 119.1573 119.8214 120.5443 119.6993 119.749 120.8717 118.7476 120.3806 120.3078 118.8882 120.7979 120.6482 120.3782 118.9695 120.8127 119.492 119.6953 119.6913 120.1137 120.195 119.6027 120.1465 120.2507 120.1834 119.7432 120.072 120.0952 119.867 120.0373 120.4056 119.6432 119.9511 120.2878 119.6643 120.0475 119.4463 120.2306 120.3225 119.4603 120.2807 120.259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 1 1 5 5 5 6 6 6 1 1 3 3 6 6 1 1 3 3 5 5 2 2 23 23 24 24 3 3 9 9 3 3 7 7 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 4 4 4 14 14 14 4 4 8 8 4 4 27 27 5 5 28 28 6 6 29 29 5 5 30 30 6 6 31 31 7 7 32 32 9 9 33 33 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 8 8 8 8 8 8 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 5 6 7 25 26 4 23 24 4 23 24 4 23 24 10 12 10 12 10 12 11 13 11 13 11 13 7 9 7 9 7 9 8 14 8 14 15 27 15 27 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 1 25 26 1 25 26 16 32 16 32 16 33 16 33 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 15 34 15 34 14 34 14 34 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 -65.673 178.7528 59.0352 48.1817 -75.0209 169.4547 51.1129 -68.6884 176.4233 164.4102 44.6089 -70.2794 -69.9545 170.2443 55.3559 -163.0729 20.6452 83.0211 -93.2608 -44.7418 138.9763 53.7222 -126.4422 173.2699 -6.8945 -62.364 117.4715 -22.5742 159.4143 95.6516 -82.3599 -147.7782 34.2103 3.7491 -177.834 -178.2082 0.2087 177.7733 -1.9853 -0.2583 179.9831 -176.2582 4.7324 0.0861 -178.9233 176.6632 -4.2351 0.3487 179.4505 179.7577 -0.3166 -0.0861 179.8396 -179.5305 1.2114 0.3038 -178.9543 -15.6126 107.5115 -133.0581 165.9741 -70.9019 48.5286 0.0207 179.9917 178.4423 -1.5867 0.0758 -179.873 179.8328 -0.116 -0.2825 -179.8526 178.7264 -0.8437 -0.1954 -179.9246 179.8802 0.151 -0.5914 179.4607 -179.6758 0.3763 -0.2416 -179.9856 179.0268 -0.7172 -0.2049 179.7297 179.8243 -0.2412 0.1562 -179.7783 -179.8951 0.1704 0.0432 -179.6793 179.6119 -0.1106 0.2595 -179.7987 179.9883 -0.07 0.3919 -179.8859 -179.6603 0.0619 -0.0433 -179.985 179.6997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 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3.411513 3.933640 2.729336 3.130175 4.223196 3.930423 2.833916 4.593237 4.117280 4.881593 4.322332 5.228446 4.935608 4.187514 5.102253 5.219030 1.769124 0.000000 2.118116 2.855158 3.583499 3.192020 4.172565 2.702797 2.166063 1.111789 4.408330 5.231674 2.899041 4.748918 3.402831 2.921906 4.829187 4.224350 6.504642 3.711301 6.121217 4.121324 6.888314 4.258146 4.259438 4.403449 0.000000 2.044877 3.373105 3.817172 3.350571 4.458423 3.956108 2.178189 1.104248 4.544141 5.778670 4.261525 4.546933 4.824102 2.790884 4.871709 4.154841 6.896305 5.307233 5.901992 5.774221 6.954169 5.988119 4.053402 4.869075 1.793806 0.000000 4.892102 4.222634 2.752393 2.174713 5.197544 4.764486 3.437217 4.722656 1.097502 5.650053 6.163186 6.026109 4.342249 3.908616 2.176176 3.438426 6.779378 7.018487 7.100357 5.489883 7.436458 6.737288 3.081551 2.529295 5.288131 5.471988 0.000000 4.141111 2.757706 3.343259 4.682971 2.179690 2.699577 5.435459 5.170284 5.551589 1.096323 3.309282 3.437464 3.098673 6.772159 6.867019 7.398814 2.175521 4.109839 3.915574 3.940187 3.441296 4.383150 3.783799 2.920349 5.265755 6.095263 5.404836 0.000000 2.729211 2.696824 4.226160 4.899080 2.924691 2.171733 4.612037 3.449032 6.231491 3.512411 1.095964 3.550868 3.427473 5.776935 7.137754 6.943662 4.487179 2.179644 4.511157 3.913392 4.919152 3.444221 4.787374 4.708381 3.054547 4.061561 6.724979 3.664128 0.000000 2.305851 2.757609 3.508542 4.468226 2.167438 4.054444 4.511349 3.665946 5.729141 3.429258 4.337714 1.093261 5.321581 5.788982 6.781749 6.807473 3.917551 5.729723 2.185265 6.510600 3.447769 6.687820 3.065363 4.293020 4.366348 3.803627 6.066910 4.334290 3.724813 0.000000 3.964776 2.840215 2.616580 2.790144 3.924476 2.183293 3.506035 3.973619 3.254910 4.028717 3.437830 5.244361 1.094423 4.420965 4.230693 4.734763 5.386823 3.916356 6.347838 2.168139 6.414078 3.434963 3.690711 2.220796 3.874400 5.070022 3.374179 3.349284 4.340072 5.575354 0.000000 4.158960 4.920439 4.724993 3.443856 6.346824 5.122614 2.176882 2.740477 3.908823 7.476401 5.720242 6.774335 5.301053 1.097708 3.437018 2.175032 8.766656 6.402275 8.177094 6.035363 9.080466 6.551716 5.190627 5.541654 2.926273 2.655854 5.006321 7.483807 5.959186 6.169595 5.226574 0.000000 6.205487 5.985761 4.732439 3.452410 7.237984 6.327088 3.930981 5.452401 2.177830 7.892077 7.580023 7.970980 5.795240 3.437878 1.095704 2.182414 9.112931 8.263766 9.185669 6.666286 9.706552 7.863755 5.095012 4.824386 5.901796 5.948708 2.506551 7.629792 8.167100 7.757379 4.934063 4.344957 0.000000 5.930192 6.248711 5.460452 3.938142 7.685206 6.468636 3.449143 4.721253 3.438957 8.622918 7.405803 8.266563 6.187069 2.178198 2.182982 1.095669 9.929209 8.011680 9.624213 6.904070 10.385622 7.789046 5.892415 5.959325 5.008951 4.885219 4.346689 8.468601 7.863941 7.796323 5.691954 2.505139 2.518211 0.000000 5.844748 4.734275 5.294511 6.788502 3.447053 5.014536 7.564033 7.144521 7.634196 2.175188 5.266530 3.920342 5.588635 8.958035 9.017085 9.611415 1.095997 6.024824 3.437722 6.306938 2.180654 6.508803 5.286403 4.919347 7.362633 7.889343 7.345464 2.500024 5.225052 5.013497 5.816751 9.648435 9.738939 10.702571 0.000000 4.962981 4.710574 6.038100 6.471920 5.104591 3.451412 6.134353 5.186616 7.600490 5.207192 2.174082 5.956512 3.918044 7.021855 8.334327 8.076188 6.124768 1.095892 6.766886 3.437293 6.850047 2.181819 6.847654 6.253046 4.346921 5.857980 8.083314 4.897907 2.509655 6.229239 5.012242 7.089755 9.276400 8.861748 6.520281 0.000000 4.730280 4.743401 5.416660 6.659063 3.444437 5.863547 6.942923 6.151296 7.784390 3.915559 5.967160 2.175328 7.078619 8.253708 8.972298 9.181152 3.437204 7.227518 1.096183 8.172536 2.178829 8.243246 4.815860 5.857738 6.753913 6.294088 7.867474 5.011699 5.263099 2.515409 7.342996 8.680001 9.860859 10.196081 4.346238 7.567458 0.000000 5.726142 4.778970 5.025485 5.052548 5.718477 3.447409 5.345428 5.544405 5.419364 5.547937 3.913360 7.080835 2.176917 5.953381 6.024424 6.274775 6.790427 3.438071 8.089619 1.095924 7.971636 2.178080 6.111609 4.653218 4.957556 6.593887 5.593732 4.645257 5.009278 7.469756 2.487688 6.487150 6.600047 7.004635 6.981597 4.346618 9.119638 0.000000 6.075254 5.476531 6.105530 7.583001 3.939688 6.231760 8.170871 7.535026 8.568459 3.443976 6.338872 3.447066 7.187605 9.572862 9.913321 10.366028 2.182319 7.355056 2.182621 8.099045 1.095953 8.178815 5.703722 6.103939 7.958352 7.978169 8.398943 4.346711 5.876171 4.355992 7.441932 10.150245 10.708876 11.445523 2.515375 7.697909 2.514230 8.930179 0.000000 6.118445 5.483655 6.344254 6.537896 6.183715 3.944521 6.433888 6.037636 7.288008 6.034349 3.442424 7.375114 3.445813 7.103302 7.887650 7.804075 7.112405 2.184411 8.276028 2.180301 8.168423 1.095869 7.363757 6.237673 5.160426 6.925839 7.644373 5.302099 4.351981 7.741833 4.338397 7.326677 8.634208 8.499641 7.300464 2.517337 9.229688 2.512863 9.055356 0.000000 0.4123329 0.2279312 0.1786801 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= 247 247 247 248 248 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 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= 12797 LenP2D= 41443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.41D-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= 247 248 248 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -884.740238834570 -884.860992156246 -0.120753321675 -885.035758506431 -0.174766350186 -885.035822622029 -0.000064115598 -885.047282229723 -0.011459607695 -885.047822071775 -0.000539842052 -885.047849040928 -0.000026969153 -885.047854210740 -0.000005169812 -885.048056778333 -0.000202567593 -885.048057124642 -0.000000346309 -885.048057097318 0.000000027324 -885.048057331454 -0.000000234136 -885.048057335916 -0.000000004462 -885.048057336233 -0.000000000317 -885.048057336267 -0.000000000035 -885.048057336285 -0.000000000017 -885.048057336 16 8.813665130704e+02 -5.469104475707e+03 1.997026676360e+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. 4.07227357e-01 -2.76207164e-01 -2.38231750e-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 6 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 -0.007392096 0.010454881 0.010725434 -0.005672769 0.004525963 -0.005300299 -0.009478974 0.006839051 -0.005897500 -0.002141009 -0.001154871 -0.002672144 0.006528648 -0.004980257 -0.001137684 0.001301564 0.008013378 -0.002114727 -0.000469854 -0.001470717 0.003913978 -0.003284869 -0.000229416 0.010542368 0.001187743 0.000724950 -0.002504136 0.002003051 -0.002627419 -0.004306408 -0.004087022 0.002965018 0.006496708 0.005333800 0.005615206 0.009143447 0.003928465 0.002565283 -0.005701887 0.002062254 -0.000951783 0.003630918 0.006920585 0.002913967 -0.008778124 0.009857424 -0.001010284 0.004204718 -0.004769292 -0.002777767 -0.008069223 -0.004505497 -0.004084479 0.006960151 -0.003475582 0.005339158 0.005024104 0.004929070 -0.003885108 -0.007763523 -0.010437185 0.003728163 -0.001111820 0.000462394 -0.010621438 -0.001410966 -0.002192216 -0.005444472 0.001109189 0.001292464 0.000417634 0.000310233 0.005255026 -0.001512912 0.002803528 0.007023700 -0.005121944 -0.000102469 -0.002526175 0.001311854 -0.005315771 0.001758770 -0.003479636 -0.002559905 -0.001241015 0.001579042 0.001572213 0.000216744 -0.001090682 -0.000722454 0.001680254 0.001661730 -0.002001746 0.001086056 -0.001660470 0.005430479 0.003726534 0.000999000 -0.003314218 0.005204506 -0.000200617 0.001155224 -0.002982336 -0.001641708 -0.004004986 -0.002453302 -0.002878928 0.003396742 -0.002128804 0.003303575 0.003401017 0.002517068 -0.002426804 -0.003806176 -0.005269815 0.001617429 -0.000622080 0.000231695 -0.005323569 -0.000602204 0.010725434 0.004528722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.055751183258 -885.055801357848 -0.000050174589 -885.056092043771 -0.000290685924 -885.056092094964 -0.000000051193 -885.056092559908 -0.000000464944 -885.056092788899 -0.000000228991 -885.056092815113 -0.000000026213 -885.056092817877 -0.000000002764 -885.056092818040 -0.000000000163 -885.056092818076 -0.000000000036 -885.056092818067 0.000000000009 -885.056092818 11 8.803737638138e+02 -5.429562869710e+03 1.977849631710e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763137 -9.968661 -9.944039 -9.915251 -9.914401 -9.912795 -9.910347 -9.907692 -9.907210 -9.906378 -9.906241 -9.905451 -9.905134 -9.904970 -9.903921 -9.903794 -9.902510 -9.901702 -9.901069 -9.900461 -9.899842 -9.895335 -0.934937 -0.782662 -0.780554 -0.770182 -0.728038 -0.699327 -0.686379 -0.674482 -0.671782 -0.667217 -0.645119 -0.600883 -0.583585 -0.546134 -0.545077 -0.543933 -0.534018 -0.521989 -0.491644 -0.467871 -0.462240 -0.448097 -0.432312 -0.417641 -0.415873 -0.405444 -0.400566 -0.399915 -0.390304 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0.06796 0.50860 0.22909 0.51218 0.25669 0.51017 0.26352 0.51368 0.25225 0.51654 0.24691 0.51584 0.23554 0.51357 0.22344 0.51203 0.20624 0.51778 0.23381 0.51604 0.25351 0.51620 0.25685 0.51612 0.25691 0.51637 0.25992 0.51610 0.25711 0.51637 0.26021 0.51614 0.25827 0.51614 0.25795 0.51588 0.25601 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 C 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 -0.287176 0.096833 -0.657278 0.351039 0.361288 0.361439 0.231015 -0.455714 -0.413280 -0.386217 -0.356694 -0.413498 -0.404511 -0.372577 -0.242019 -0.244378 -0.239308 -0.242573 -0.224166 -0.244441 -0.246003 -0.241779 0.262307 0.231130 0.226310 0.234073 0.236550 0.248625 0.262991 0.281725 0.248404 0.230442 0.226946 0.226965 0.223706 0.226794 0.223411 0.225592 0.225914 0.228112 0.00000 3.58633032e-01 -3.28268972e-01 -2.87842350e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9116 -0.8344 -0.7316 1.4361 -119.3958 -124.3029 -119.9772 -1.2969 0.6399 -0.2938 1.8296 -3.0776 1.2481 -1.2969 0.6399 -0.2938 11.1259 -44.7792 2.8885 -19.4279 26.4775 -3.8904 14.8583 -0.3338 5.6356 -5.5301 -4819.0575 -2447.3763 -943.8579 -36.6557 39.8459 9.9938 -0.5724 -22.5863 -30.1000 -1340.4022 -967.1976 -581.3233 -24.4580 -96.7526 29.1373 0 -885.0560928 3.824E-9 4.151E-5 1.3602263,-2.2881488,0.9279225,-0.964177,0.4757362,-0.2184098 C01 [X(C21H18O1)] 0.358633 -0.328269 -0.2878424 @ -0.000064793 -0.000111562 -0.000207535 0.000123363 0.000184313 0.000229486 -0.000006454 -0.000040152 0.000055474 -0.000005086 -0.000011312 -0.000016881 -0.000103591 -0.000010973 -0.000042259 0.000018490 -0.000056863 -0.000032412 0.000027083 -0.000029353 0.000009046 -0.000039699 0.000048789 -0.000026726 -0.000008543 0.000002533 0.000010219 0.000032002 -0.000003495 0.000030450 0.000033155 -0.000002915 0.000011657 0.000019282 0.000014695 -0.000023658 0.000014492 -0.000025812 0.000037350 -0.000011814 0.000010498 -0.000013249 -0.000000061 -0.000007548 0.000006893 -0.000009530 -0.000006229 -0.000004868 -0.000026358 0.000035047 0.000007683 0.000001522 0.000009255 -0.000004154 0.000017083 0.000001724 0.000017603 -0.000006146 0.000013511 -0.000003729 0.000010968 -0.000017303 -0.000030843 -0.000011248 0.000005633 0.000003706 0.000016786 0.000025203 -0.000042154 -0.000015411 0.000004793 0.000009916 -0.000004051 -0.000016660 0.000003602 0.000010709 -0.000009305 0.000003697 0.000005491 -0.000003303 -0.000003114 -0.000006708 0.000008630 -0.000000006 -0.000002853 0.000005108 0.000001759 -0.000001479 -0.000004741 0.000002457 0.000003038 -0.000004306 -0.000004874 0.000002353 -0.000004179 0.000004948 0.000003552 -0.000003906 -0.000000576 0.000000733 -0.000004394 0.000006012 0.000000979 0.000000964 -0.000003590 -0.000009107 -0.000001165 0.000000276 -0.000003119 0.000007488 -0.000009598 -0.000000442 -0.000003282 0.000005288 -0.000002846 0.000004939 0.000001956 -0.000001741 -0.000004363 0.000010748 268.22409999999985 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,14,10,12,11,13,3,8,4,7,5,6,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s1s7;s4;s5;s6;s5;s6;s7;s9;s14s15;s10;s11;s12;s13;s17s19;s18s20;s3;s3;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000263151 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,14,10,12,11,13,3,8,4,7,5,6,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s1s7;s4;s5;s6;s5;s6;s7;s9;s14s15;s10;s11;s12;s13;s17s19;s18s20;s3;s3;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23943.inp" -scrdir="/scratch/" chk=000263151-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 000263151 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 12 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 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 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| 0.000310 0.000057 0.049404 0.014610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.259143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.2833583452 256 600 256 76 76 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,14,10,12,11,13,3,8,4,7,5,6,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s1s7;s4;s5;s6;s5;s6;s7;s9;s14s15;s10;s11;s12;s13;s17s19;s18s20;s3;s3;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498789 0.000000 2.445364 1.553993 0.000000 2.854354 2.568952 1.522942 0.000000 2.418008 1.538471 2.515420 3.877438 0.000000 2.477668 1.540577 2.609933 3.230801 2.541936 0.000000 2.506095 2.901687 2.550101 1.418855 4.338084 3.383715 0.000000 1.468943 2.476369 2.951947 2.550572 3.769886 2.930288 1.521801 0.000000 4.267048 3.867566 2.555878 1.417410 5.065496 4.382120 2.445352 3.844945 0.000000 3.741244 2.560597 3.284862 4.738991 1.417482 2.990104 5.411004 4.986050 5.737280 0.000000 2.957953 2.536589 3.906118 4.485498 3.097193 1.420490 4.317725 3.431519 5.706286 3.481463 0.000000 2.716005 2.569885 3.390686 4.630312 1.416457 3.761050 4.918041 4.175635 5.844231 2.443186 4.072298 0.000000 3.647552 2.604773 2.991909 3.304259 3.647790 1.415127 3.679161 3.729244 4.074588 3.764577 2.438666 4.978327 0.000000 3.804389 4.305206 3.848301 2.451584 5.753223 4.603335 1.415584 2.544005 2.811117 6.809540 5.441093 6.286334 4.668869 0.000000 5.140914 5.010254 3.857496 2.462001 6.320987 5.382991 2.835286 4.356732 1.411026 7.072357 6.599041 7.035040 4.990832 2.442670 0.000000 4.955296 5.187642 4.364896 2.842488 6.611263 5.476381 2.457924 3.847413 2.443724 7.536736 6.486564 7.224720 5.247828 1.411078 1.415148 0.000000 4.858234 3.863171 4.509674 6.010999 2.457312 4.360704 6.702635 6.212080 6.962549 1.412249 4.644078 2.824365 5.136688 8.112525 8.328438 8.837497 0.000000 4.289856 3.848816 5.069204 5.490980 4.408151 2.461656 5.274339 4.494360 6.570777 4.520034 1.409632 5.426140 2.822167 6.207695 7.342807 7.183469 5.598617 0.000000 4.119713 3.868617 4.589811 5.928342 2.454549 4.919040 6.312774 5.581981 7.054736 2.819399 5.097143 1.413433 6.081260 7.680330 8.300516 8.575777 2.442282 6.347409 0.000000 4.795876 3.896682 4.405667 4.579884 4.813007 2.459089 4.769852 4.730442 5.218753 4.741444 2.817457 6.138581 1.415185 5.547475 5.941748 6.091492 6.013397 2.442509 7.164405 0.000000 5.015291 4.380698 5.054139 6.524099 2.843738 5.168750 7.092652 6.466941 7.550050 2.450200 5.344618 2.453301 6.154391 8.499038 8.883700 9.305658 1.414391 6.430416 1.413635 7.118971 0.000000 5.061062 4.387915 5.276361 5.535928 5.127395 2.848653 5.472561 5.057921 6.369706 5.066041 2.448413 6.331609 2.451864 6.260776 7.061019 7.013446 6.221028 1.416195 7.284689 1.411892 7.245163 0.000000 2.707378 2.147133 1.107094 2.156015 2.575068 3.512354 3.098574 3.423569 3.007792 3.446676 4.676580 3.028385 4.060673 4.339809 4.279782 4.821364 4.428697 5.943833 4.115581 5.475273 4.711842 6.282340 0.000000 3.423647 2.203576 1.106161 2.178702 2.853294 2.849621 3.411513 3.933640 2.729336 3.130176 4.223196 3.930423 2.833916 4.593237 4.117279 4.881593 4.322332 5.228446 4.935608 4.187514 5.102253 5.219030 1.769124 0.000000 2.118117 2.855158 3.583500 3.192021 4.172565 2.702797 2.166063 1.111789 4.408331 5.231675 2.899041 4.748918 3.402831 2.921906 4.829186 4.224350 6.504642 3.711301 6.121218 4.121324 6.888315 4.258147 4.259438 4.403450 0.000000 2.044878 3.373105 3.817173 3.350572 4.458423 3.956108 2.178189 1.104248 4.544141 5.778671 4.261525 4.546934 4.824101 2.790885 4.871709 4.154841 6.896305 5.307233 5.901992 5.774221 6.954170 5.988120 4.053403 4.869075 1.793806 0.000000 4.892101 4.222633 2.752393 2.174712 5.197543 4.764486 3.437217 4.722656 1.097502 5.650053 6.163186 6.026109 4.342249 3.908615 2.176176 3.438426 6.779378 7.018487 7.100356 5.489882 7.436458 6.737288 3.081550 2.529294 5.288131 5.471988 0.000000 4.141111 2.757706 3.343259 4.682971 2.179690 2.699577 5.435459 5.170284 5.551590 1.096323 3.309282 3.437464 3.098673 6.772159 6.867019 7.398814 2.175521 4.109839 3.915574 3.940186 3.441297 4.383150 3.783799 2.920349 5.265755 6.095263 5.404836 0.000000 2.729212 2.696824 4.226160 4.899080 2.924691 2.171734 4.612037 3.449032 6.231492 3.512411 1.095963 3.550868 3.427473 5.776935 7.137754 6.943663 4.487179 2.179644 4.511157 3.913393 4.919152 3.444221 4.787375 4.708381 3.054547 4.061561 6.724979 3.664127 0.000000 2.305850 2.757609 3.508542 4.468225 2.167438 4.054444 4.511349 3.665945 5.729141 3.429259 4.337713 1.093261 5.321581 5.788982 6.781748 6.807472 3.917551 5.729723 2.185265 6.510600 3.447769 6.687820 3.065363 4.293020 4.366348 3.803627 6.066909 4.334290 3.724814 0.000000 3.964775 2.840215 2.616579 2.790144 3.924476 2.183292 3.506034 3.973619 3.254910 4.028717 3.437830 5.244361 1.094423 4.420964 4.230693 4.734762 5.386823 3.916356 6.347838 2.168139 6.414078 3.434963 3.690711 2.220795 3.874400 5.070021 3.374179 3.349283 4.340072 5.575353 0.000000 4.158960 4.920439 4.724993 3.443856 6.346824 5.122615 2.176882 2.740477 3.908823 7.476401 5.720242 6.774336 5.301053 1.097708 3.437017 2.175032 8.766656 6.402276 8.177094 6.035363 9.080466 6.551716 5.190627 5.541654 2.926273 2.655854 5.006321 7.483808 5.959186 6.169595 5.226574 0.000000 6.205488 5.985762 4.732439 3.452410 7.237984 6.327088 3.930981 5.452401 2.177830 7.892077 7.580024 7.970981 5.795240 3.437878 1.095705 2.182414 9.112931 8.263767 9.185669 6.666286 9.706553 7.863756 5.095013 4.824387 5.901796 5.948709 2.506552 7.629793 8.167100 7.757379 4.934063 4.344957 0.000000 5.930192 6.248710 5.460452 3.938143 7.685205 6.468635 3.449143 4.721253 3.438956 8.622918 7.405803 8.266563 6.187068 2.178198 2.182981 1.095669 9.929209 8.011680 9.624213 6.904070 10.385622 7.789046 5.892414 5.959324 5.008951 4.885219 4.346689 8.468601 7.863941 7.796323 5.691953 2.505139 2.518210 0.000000 5.844748 4.734275 5.294511 6.788501 3.447053 5.014536 7.564033 7.144521 7.634197 2.175188 5.266529 3.920342 5.588635 8.958035 9.017084 9.611414 1.095997 6.024823 3.437722 6.306938 2.180654 6.508803 5.286403 4.919347 7.362633 7.889344 7.345464 2.500024 5.225052 5.013497 5.816750 9.648435 9.738940 10.702570 0.000000 4.962982 4.710574 6.038100 6.471920 5.104592 3.451413 6.134353 5.186616 7.600491 5.207192 2.174082 5.956512 3.918044 7.021855 8.334326 8.076189 6.124768 1.095892 6.766887 3.437293 6.850048 2.181819 6.847654 6.253047 4.346921 5.857980 8.083314 4.897907 2.509655 6.229240 5.012242 7.089756 9.276400 8.861748 6.520281 0.000000 4.730280 4.743400 5.416661 6.659063 3.444437 5.863548 6.942923 6.151297 7.784390 3.915558 5.967160 2.175328 7.078618 8.253708 8.972298 9.181151 3.437203 7.227518 1.096182 8.172536 2.178828 8.243246 4.815860 5.857737 6.753914 6.294088 7.867474 5.011699 5.263100 2.515410 7.342995 8.680001 9.860859 10.196081 4.346238 7.567458 0.000000 5.726142 4.778970 5.025484 5.052548 5.718477 3.447408 5.345427 5.544405 5.419364 5.547937 3.913361 7.080835 2.176917 5.953381 6.024424 6.274774 6.790427 3.438072 8.089619 1.095924 7.971636 2.178081 6.111609 4.653217 4.957556 6.593887 5.593731 4.645256 5.009278 7.469756 2.487688 6.487150 6.600047 7.004634 6.981597 4.346618 9.119637 0.000000 6.075254 5.476531 6.105530 7.583000 3.939688 6.231761 8.170871 7.535027 8.568459 3.443976 6.338872 3.447066 7.187605 9.572862 9.913320 10.366028 2.182318 7.355056 2.182622 8.099045 1.095953 8.178816 5.703722 6.103939 7.958353 7.978170 8.398943 4.346712 5.876172 4.355993 7.441932 10.150246 10.708876 11.445523 2.515375 7.697910 2.514231 8.930178 0.000000 6.118446 5.483656 6.344254 6.537896 6.183715 3.944520 6.433888 6.037636 7.288008 6.034348 3.442424 7.375114 3.445812 7.103301 7.887649 7.804075 7.112405 2.184411 8.276028 2.180301 8.168423 1.095869 7.363757 6.237672 5.160425 6.925839 7.644373 5.302098 4.351981 7.741833 4.338397 7.326677 8.634208 8.499640 7.300464 2.517337 9.229688 2.512863 9.055356 0.000000 C21H18O 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,14,10,12,11,13,3,8,4,7,5,6,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s1s7;s4;s5;s6;s5;s6;s7;s9;s14s15;s10;s11;s12;s13;s17s19;s18s20;s3;s3;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4123329 0.2279312 0.1786801 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= 12797 LenP2D= 41443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.41D-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= 250 250 250 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -884.770970440507 -884.880453656851 -0.109483216344 -885.038141279035 -0.157687622184 -885.041757495136 -0.003616216101 -885.055169882611 -0.013412387475 -885.055909993644 -0.000740111033 -885.055942572063 -0.000032578419 -885.055949344767 -0.000006772704 -885.056078441990 -0.000129097222 -885.056078784914 -0.000000342924 -885.056078807352 -0.000000022438 -885.056079074249 -0.000000266897 -885.056079080940 -0.000000006691 -885.056079081402 -0.000000000462 -885.056079081514 -0.000000000112 -885.056079081485 0.000000000029 -885.056079081 16 8.803739557817e+02 -5.429563403243e+03 1.977850010035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588835. 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= 1.37D-14 1.00D-09 XBig12= 4.21D+02 6.45D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 7.99D+01 1.32D+00. 120 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 3.89D-01 5.16D-02. 120 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 9.71D-05 7.12D-04. 84 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.39D-08 1.49D-05. 9 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.47D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.20D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 576 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.885 -10.283 198.298 6.609 -5.103 187.939 438.165 -26.664 350.702 24.203 -21.546 411.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4562.900S Tue Mar 6 21:42:37 2018 -18.76313 -9.96867 -9.94403 -9.91524 -9.91441 -9.91279 -9.91033 -9.90770 -9.90722 -9.90638 -9.90625 -9.90545 -9.90513 -9.90496 -9.90391 -9.90379 -9.90251 -9.90169 -9.90106 -9.90045 -9.89983 -9.89532 -0.93493 -0.78266 -0.78055 -0.77017 -0.72803 -0.69932 -0.68638 -0.67449 -0.67178 -0.66722 -0.64512 -0.60088 -0.58358 -0.54613 -0.54507 -0.54394 -0.53402 -0.52198 -0.49164 -0.46786 -0.46224 -0.44809 -0.43231 -0.41764 -0.41587 -0.40544 -0.40056 -0.39991 -0.39030 -0.38314 -0.37815 -0.37288 -0.36811 -0.36476 -0.35989 -0.35137 -0.34773 -0.32322 -0.32090 -0.31760 -0.31070 -0.30656 -0.30203 -0.29927 -0.29454 -0.28785 -0.26035 -0.23156 -0.22945 -0.22204 -0.21942 -0.21406 -0.21099 -0.20540 -0.04706 -0.04261 -0.03656 -0.03405 -0.03211 -0.02782 0.05851 0.08243 0.08851 0.09122 0.09744 0.09902 0.10459 0.11163 0.11818 0.12577 0.13100 0.13333 0.13529 0.13802 0.14295 0.14599 0.14967 0.15389 0.15534 0.16125 0.17105 0.17577 0.18216 0.19133 0.19746 0.20216 0.20420 0.21371 0.21972 0.22729 0.23135 0.24184 0.24666 0.25149 0.25452 0.26068 0.26992 0.27652 0.27881 0.28313 0.29165 0.29738 0.30226 0.30714 0.31174 0.31361 0.33147 0.33784 0.34119 0.34282 0.34733 0.35341 0.35526 0.35903 0.36257 0.36616 0.36970 0.37111 0.37386 0.37866 0.38252 0.39468 0.39585 0.40601 0.40870 0.41350 0.41816 0.41954 0.42246 0.42686 0.42832 0.43225 0.43651 0.43883 0.45985 0.46116 0.47119 0.47407 0.47922 0.48537 0.49245 0.50708 0.52453 0.52758 0.54682 0.56152 0.57066 0.58464 0.59263 0.59588 0.60598 0.61080 0.62486 0.62722 0.62758 0.63754 0.64168 0.65339 0.65779 0.67412 0.68709 0.70496 0.71836 0.72778 0.74160 0.75044 0.77858 0.78782 0.81845 0.85840 0.87636 0.90432 0.91216 0.91388 0.91984 0.93231 0.94079 0.94310 0.95315 0.96872 0.97761 0.99204 0.99457 1.00753 1.03866 1.04902 1.05210 1.06442 1.07221 1.09822 1.11689 1.12779 1.13166 1.15801 1.16396 1.17799 1.20126 1.21277 1.23159 1.24743 1.27276 1.29540 1.30743 1.32080 1.37167 1.40530 1.43623 1.46011 1.50114 1.51793 1.55631 1.82877 22.28935 22.35639 22.40123 22.53542 22.55153 22.56252 22.56592 22.58207 22.58812 22.60817 22.64780 22.66571 22.68027 22.68761 22.69985 22.71078 22.71685 22.72938 22.78498 22.79077 22.79575 41.58997 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 C 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 -0.287110 0.096545 -0.657115 0.351122 0.361482 0.361235 0.231061 -0.455733 -0.413284 -0.386290 -0.356558 -0.413549 -0.404327 -0.372545 -0.242046 -0.244393 -0.239337 -0.242552 -0.224160 -0.244477 -0.245990 -0.241773 0.262280 0.231116 0.226317 0.234066 0.236535 0.248626 0.262958 0.281692 0.248333 0.230423 0.226954 0.226964 0.223716 0.226790 0.223404 0.225610 0.225897 0.228113 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 C C C C C C C C C C C C C C C C C C C C C -0.287110 0.096545 -0.163719 0.351122 0.361482 0.361235 0.231061 0.004649 -0.176748 -0.137664 -0.093601 -0.131857 -0.155994 -0.142122 -0.015092 -0.017429 -0.015621 -0.015761 -0.000756 -0.018867 -0.020092 -0.013660 0.00000 -3.64618175e-01 3.30614530e-01 -2.77554062e-01 2.60884790e+02 -1.02827187e+01 1.98298376e+02 6.60948234e+00 -5.10275113e+00 1.87938675e+02 -4.6169 -0.0008 -0.0006 -0.0005 2.3014 9.7727 21.2894 34.3957 48.9718 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 21.1070 34.1922 48.8388 60.5147 84.4711 91.6064 164.9408 197.6411 225.4103 239.4137 257.2888 265.9139 298.7730 315.4076 334.5760 400.6217 402.9244 424.8707 432.1057 455.8959 486.3808 504.2193 536.8051 577.6440 592.5667 609.6544 616.1369 617.0029 668.0649 703.3220 703.9057 706.9002 716.3079 738.4898 750.6818 766.1349 779.7947 823.3340 851.0043 854.8879 860.2772 870.1913 911.1553 930.8384 935.5794 949.4823 977.4944 983.3747 985.0937 987.4591 990.3155 991.4473 996.5539 998.1151 1006.9745 1013.7082 1022.9266 1031.5771 1040.1312 1055.6453 1082.4261 1095.9209 1110.6197 1169.1682 1171.0473 1172.9670 1174.0411 1186.2627 1194.5596 1197.4467 1205.4167 1211.5933 1239.1839 1249.0105 1279.8895 1314.9722 1316.3528 1326.7945 1339.7200 1378.3668 1380.7835 1387.7280 1432.9186 1434.6210 1440.4068 1451.2521 1454.8158 1479.7000 1482.9351 1488.6856 1589.4664 1591.5025 1595.1842 1609.8989 1612.9907 1615.3946 2942.4749 2989.2631 3038.6148 3048.4284 3110.2721 3114.1717 3119.4988 3122.9913 3127.7513 3131.1901 3136.7241 3140.7229 3144.3200 3153.3184 3157.5727 3159.2428 3165.4925 3175.8598 3.8242 4.4759 4.2302 4.8596 4.5293 4.0270 3.7178 4.5700 4.2128 4.9125 3.4659 3.4721 4.6244 3.3867 3.4589 2.8107 2.8613 2.9138 3.6303 5.0977 3.3323 3.9338 3.9875 4.8478 4.9156 4.9794 6.4219 6.1982 5.7607 3.0950 1.8727 1.9211 3.1879 3.1565 1.3216 2.0008 2.0886 3.0268 1.7465 1.9645 1.2544 1.4494 1.8474 1.4712 1.4930 2.3866 1.4011 1.4057 1.3920 2.3121 5.3201 4.8102 1.3424 1.3300 5.0840 2.7139 2.9480 2.0477 2.3353 2.6635 1.5840 1.7945 1.9240 1.4515 1.0601 1.0562 1.1427 1.1430 1.2392 2.1968 1.8504 2.0320 1.3990 1.7989 1.6876 1.5974 1.3519 1.4705 1.3887 8.0825 8.7918 5.1057 2.2240 2.1689 2.3346 1.1430 1.1039 2.2544 2.1974 2.3666 6.1341 6.1699 6.7969 6.0301 6.0238 6.4870 1.0674 1.0609 1.0996 1.0934 1.0868 1.0894 1.0847 1.0845 1.0883 1.0878 1.0924 1.0939 1.0927 1.0955 1.0988 1.1003 1.1009 1.0954 0.0010 0.0031 0.0059 0.0105 0.0190 0.0199 0.0596 0.1052 0.1261 0.1659 0.1352 0.1447 0.2432 0.1985 0.2281 0.2658 0.2737 0.3099 0.3994 0.6243 0.4645 0.5892 0.6770 0.9530 1.0169 1.0904 1.4364 1.3902 1.5148 0.9020 0.5467 0.5656 0.9637 1.0142 0.4388 0.6919 0.7483 1.2089 0.7452 0.8459 0.5470 0.6466 0.9036 0.7511 0.7700 1.2677 0.7888 0.8009 0.7959 1.3283 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