Gaussian 09 GINC-KIMIK2111 CBGUSER 000155248 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 292.2008999999998 0 1 AuxInfo=1/0/N:22,23,16,17,21,8,12,13,15,18,19,9,5,20,6,10,11,7,14,4,2,3,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s6;;s2s6;s3s6;s5s10;s5s11;s1s9;s7s9;s8;s9;s14;s16;s4s18;s17s20;s19;s19;s8;s8;s12;s13;s15;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16659.inp" -scrdir="/scratch/" chk=000155248.chk nprocshared=8 mem=21GB #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 000155248 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 12 13 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 7 14 10 39 11 40 20 41 7 12 13 8 10 11 15 16 24 25 14 15 17 12 13 26 27 18 28 19 29 21 30 20 31 22 23 21 32 33 34 35 36 37 38 1.3586 1.3628 1.3627 0.9725 1.3627 0.9725 1.3637 0.9726 1.4355 1.3983 1.3984 1.4951 1.395 1.3947 1.3758 1.5079 1.0986 1.0926 1.3911 1.4198 1.4058 1.3948 1.3949 1.0877 1.0876 1.3935 1.0811 1.3467 1.0898 1.4017 1.0858 1.398 1.0839 1.5024 1.5057 1.3972 1.0878 1.095 1.0947 1.0946 1.0892 1.0963 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 11 20 7 7 12 8 8 10 1 1 5 6 6 6 16 16 24 14 14 15 2 2 6 3 3 6 5 5 10 5 5 11 1 1 9 7 7 9 8 8 19 9 9 21 14 14 20 16 16 22 4 4 18 17 17 20 19 19 19 33 33 34 19 19 19 36 36 37 1 2 3 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 22 22 22 23 23 23 23 23 23 14 39 40 41 12 13 13 10 11 11 5 15 15 16 24 25 24 25 25 15 17 17 6 12 12 6 13 13 10 26 26 11 27 27 9 18 18 9 28 28 19 29 29 21 30 30 20 31 31 22 23 23 18 21 21 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 106.8781 109.1961 109.1546 108.9664 120.2474 120.24 119.5127 119.9974 120.0017 120.001 115.3235 110.7411 133.9354 112.833 109.746 109.7602 107.1859 114.0632 102.6766 105.771 118.5376 135.6914 120.7983 119.1974 120.0043 120.8036 119.1992 119.9971 120.2386 121.1749 118.5865 120.2464 120.7375 119.0161 110.2339 125.6544 124.1117 106.3759 126.9445 126.6796 128.0488 114.8153 117.1346 118.6615 121.1024 120.2361 116.3961 121.647 121.9569 125.2788 120.3867 114.333 119.3021 119.4618 121.2361 121.057 118.6211 120.322 111.5561 110.4012 110.4719 107.8023 107.7852 108.7173 115.7793 109.5509 109.729 105.8254 107.8325 107.7972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 39 39 40 40 41 41 12 12 13 13 7 7 13 13 7 7 12 12 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 5 5 6 6 24 24 25 25 15 15 17 17 14 14 17 17 14 14 15 15 2 2 6 6 3 3 6 6 1 1 9 9 8 8 29 29 9 9 30 30 14 14 31 31 16 16 16 23 23 23 16 16 16 22 22 22 4 4 18 18 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 7 7 14 14 10 10 11 11 20 20 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 5 15 9 18 6 12 6 13 18 21 1 15 1 15 10 26 10 26 11 27 11 27 16 24 25 16 24 25 2 12 2 12 3 13 3 13 9 28 9 28 19 29 19 29 19 29 1 18 1 18 7 28 7 28 21 30 21 30 5 26 5 26 5 27 5 27 20 31 20 31 22 23 22 23 20 32 20 32 4 21 4 21 33 34 35 33 34 35 36 37 38 36 37 38 17 32 17 32 -179.9952 -0.0064 0.0167 -179.9936 -179.9095 0.1439 179.9647 -0.0682 -179.9819 -0.0457 -0.0101 -179.9955 -179.9933 0.0212 -179.9797 0.0005 0.0037 179.9839 179.9905 -0.0079 0.0071 -179.9913 89.9989 -150.5448 -38.4156 -89.9996 29.4567 141.5859 0.0498 179.996 -179.9516 -0.0055 -0.0184 -179.9852 179.9831 0.0162 -0.0059 -179.9936 179.98 -0.0077 -118.4372 62.0071 120.637 -58.9188 7.7026 -171.8532 -0.0201 179.99 179.9821 -0.0078 0.0156 -179.9967 -179.9872 0.0005 0.0185 -179.9971 -179.9784 0.006 179.9425 -0.0382 -0.0044 -179.9852 -179.9844 0.014 -0.0171 179.9814 -179.9943 -0.0073 -0.006 179.981 179.9915 -0.467 -0.4615 179.0799 -0.016 -179.9912 179.9995 0.0242 179.9439 0.0088 -0.0431 -179.9781 0.6593 120.5039 -119.2111 -178.9066 -59.062 61.223 12.7217 132.2523 -109.588 -167.6891 -48.1585 70.0012 -179.9329 0.0419 0.002 179.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12036 LenP2D= 37771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.60D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00408 0.00702 0.00736 0.01341 0.01496 0.01589 0.01609 0.01963 0.01977 0.02025 0.02037 0.02051 0.02076 0.02095 0.02117 0.02120 0.02126 0.02130 0.02132 0.02139 0.02141 0.02148 0.02156 0.02163 0.02172 0.02173 0.02175 0.02201 0.02246 0.02689 0.02873 0.05274 0.06276 0.06971 0.07067 0.07260 0.07324 0.10007 0.13273 0.15315 0.15895 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16023 0.16092 0.16156 0.16376 0.16556 0.20604 0.21975 0.22495 0.22992 0.23203 0.23500 0.23691 0.24127 0.24464 0.24835 0.24931 0.24999 0.25003 0.25022 0.25170 0.25615 0.26965 0.29527 0.31439 0.32083 0.32733 0.33674 0.33879 0.34168 0.34243 0.34271 0.34310 0.34507 0.34636 0.34869 0.35077 0.35084 0.35284 0.35370 0.35563 0.35758 0.36117 0.37689 0.39804 0.40417 0.41831 0.42304 0.42670 0.43565 0.43978 0.45226 0.45816 0.46042 0.46246 0.46577 0.46857 0.48142 0.48702 0.51696 0.52269 0.52375 0.52740 0.52869 0.52885 0.55017 0.59720 RFO step: Lambda=-1.90233353D-08. 1 2 0.00062609 0.00000021 0.00000016 0.00000001 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 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 2.71202 2.65616 2.66305 1.86889 2.66496 1.86869 2.65949 1.86898 2.75922 2.68023 2.68392 2.87562 2.67737 2.68151 2.62374 2.88208 2.09113 2.08044 2.70008 2.73851 2.67772 2.66797 2.66551 2.07026 2.07258 2.64194 2.05649 2.57722 2.07817 2.66337 2.06823 2.67071 2.06293 2.87565 2.87125 2.69658 2.07438 2.08639 2.09523 2.09523 2.08111 2.09388 2.09575 1.85483 1.92735 1.93096 1.93360 2.10124 2.10316 2.07878 2.13168 2.12269 2.02857 2.02715 1.91772 2.33832 1.95313 1.88964 1.90364 1.89030 1.93955 1.88568 1.85354 2.06366 2.36598 2.02952 2.11342 2.14022 2.01975 2.12123 2.14220 2.08962 2.07994 2.11363 2.08697 2.09857 2.09764 1.91716 2.19213 2.17389 1.88152 2.19653 2.20514 2.22458 1.99267 2.06594 2.07401 2.11310 2.09608 2.02025 2.15254 2.11040 2.10376 2.17703 2.00240 2.02922 2.12834 2.12563 2.10892 2.09013 2.08413 1.95326 1.93725 1.93691 1.88610 1.88731 1.85946 1.96908 1.92263 1.93451 1.87845 1.89519 1.85987 -3.14095 0.00029 -0.00027 3.14074 -3.14143 0.00722 -3.10938 0.02999 -3.14076 0.00090 0.00339 -3.13774 -3.13593 0.00613 3.14145 -0.00033 -0.00238 3.13902 -3.14111 -0.00079 0.00274 -3.14013 1.72608 -2.47507 -0.42718 -1.39057 0.69146 2.73936 0.02651 -3.12226 -3.13876 -0.00434 -0.02108 3.12277 -3.13913 0.00472 -0.00019 -3.14035 3.14096 0.00081 -1.97843 1.16277 2.22311 -0.91887 0.15443 -2.98755 0.00016 -3.14087 3.14085 -0.00017 0.00002 3.14017 -3.14043 -0.00029 -0.00002 -3.14145 3.14034 -0.00110 3.13740 -0.00400 0.00332 -3.13808 3.13992 -0.00039 -0.00406 3.13881 -3.14062 0.00045 0.00031 3.14139 -3.12189 0.01611 0.02011 -3.12508 0.00006 -3.14123 3.14149 0.00021 3.14140 -0.00026 0.00031 -3.14135 0.03374 2.14254 -2.07636 -3.10460 -0.99581 1.06848 0.20469 2.30423 -1.92491 -2.94031 -0.84077 1.21328 -3.14157 -0.00029 0.00009 3.14138 -0.00001 0.00003 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.71190 2.65629 2.66311 1.86889 2.66503 1.86869 2.65953 1.86898 2.75922 2.68023 2.68391 2.87561 2.67736 2.68150 2.62373 2.88212 2.09109 2.08043 2.70005 2.73848 2.67771 2.66793 2.66549 2.07025 2.07257 2.64191 2.05649 2.57724 2.07816 2.66337 2.06822 2.67072 2.06292 2.87567 2.87120 2.69654 2.07436 2.08637 2.09523 2.09522 2.08108 2.09388 2.09574 1.85480 1.92731 1.93091 1.93357 2.10122 2.10320 2.07877 2.13174 2.12267 2.02853 2.02715 1.91778 2.33826 1.95311 1.88960 1.90369 1.89024 1.93957 1.88574 1.85356 2.06361 2.36601 2.02951 2.11340 2.14025 2.01975 2.12119 2.14224 2.08961 2.07992 2.11365 2.08696 2.09858 2.09764 1.91714 2.19209 2.17396 1.88150 2.19653 2.20516 2.22462 1.99268 2.06589 2.07403 2.11309 2.09606 2.02020 2.15259 2.11039 2.10370 2.17710 2.00238 2.02921 2.12833 2.12565 2.10892 2.09013 2.08413 1.95324 1.93725 1.93691 1.88612 1.88732 1.85946 1.96913 1.92260 1.93449 1.87840 1.89525 1.85986 -3.14105 0.00008 -0.00025 3.14083 3.14123 0.00670 -3.10936 0.03005 -3.14073 0.00091 0.00282 -3.13818 -3.13652 0.00567 3.14148 -0.00030 -0.00233 3.13907 -3.14112 -0.00085 0.00270 -3.14022 1.72574 -2.47553 -0.42756 -1.39091 0.69100 2.73898 0.02656 -3.12222 -3.13871 -0.00430 -0.02106 3.12275 -3.13911 0.00470 0.00011 -3.14031 3.14113 0.00072 -1.97797 1.16329 2.22368 -0.91825 0.15494 -2.98699 0.00031 -3.14077 3.14092 -0.00016 -0.00025 3.14015 -3.14061 -0.00021 -0.00005 -3.14141 3.14020 -0.00116 3.13734 -0.00406 0.00327 -3.13813 3.13989 -0.00038 -0.00404 3.13888 -3.14069 0.00040 0.00031 3.14140 -3.12188 0.01611 0.02006 -3.12513 0.00009 -3.14118 3.14145 0.00018 3.14138 -0.00027 0.00028 -3.14137 0.03357 2.14237 -2.07654 -3.10477 -0.99597 1.06831 0.20387 2.30336 -1.92583 -2.94114 -0.84165 1.21235 -3.14157 -0.00030 0.00008 3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.003414 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.170341e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 12 13 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 7 14 10 39 11 40 20 41 7 12 13 8 10 11 15 16 24 25 14 15 17 12 13 26 27 18 28 19 29 21 30 20 31 22 23 21 32 33 34 35 36 37 38 1.4351 1.4056 1.4092 0.989 1.4102 0.9889 1.4073 0.989 1.4601 1.4183 1.4203 1.5217 1.4168 1.419 1.3884 1.5251 1.1066 1.1009 1.4288 1.4492 1.417 1.4118 1.4105 1.0955 1.0968 1.3981 1.0882 1.3638 1.0997 1.4094 1.0945 1.4133 1.0917 1.5217 1.5194 1.427 1.0977 1.1041 1.1088 1.1087 1.1013 1.108 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 11 20 7 7 12 8 8 10 1 1 5 6 6 6 16 16 24 14 14 15 2 2 6 3 3 6 5 5 10 5 5 11 1 1 9 7 7 9 8 8 19 9 9 21 14 14 20 16 16 22 4 4 18 17 17 20 19 19 19 33 33 34 19 19 19 36 36 37 1 2 3 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 22 22 22 23 23 23 23 23 23 14 39 40 41 12 13 13 10 11 11 5 15 15 16 24 25 24 25 25 15 17 17 6 12 12 6 13 13 10 26 26 11 27 27 9 18 18 9 28 28 19 29 29 21 30 30 20 31 31 22 23 23 18 21 21 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 106.2741 110.429 110.636 110.7872 120.3923 120.5023 119.1053 122.1362 121.621 116.2284 116.147 109.8773 133.9757 111.9059 108.2685 109.0708 108.3065 111.1281 108.0414 106.2002 118.239 135.5607 116.2829 121.0902 122.6256 115.7232 121.5375 122.7392 119.7262 119.1717 121.1022 119.5746 120.2394 120.1859 109.8454 125.5997 124.5549 107.803 125.852 126.3449 127.459 114.1716 118.3694 118.8321 121.0716 120.0963 115.7516 123.3317 120.9167 120.5363 124.7346 114.7289 116.2655 121.9446 121.7899 120.8325 119.7558 119.4117 111.9136 110.9963 110.9766 108.0657 108.135 106.5393 112.8199 110.1587 110.8393 107.6275 108.5861 106.5627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 39 39 40 40 41 41 12 12 13 13 7 7 13 13 7 7 12 12 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 5 5 6 6 24 24 25 25 15 15 17 17 14 14 17 17 14 14 15 15 2 2 6 6 3 3 6 6 1 1 9 9 8 8 29 29 9 9 30 30 14 14 31 31 16 16 16 23 23 23 16 16 16 22 22 22 4 4 18 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 7 7 14 14 10 10 11 11 20 20 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 5 15 9 18 6 12 6 13 18 21 1 15 1 15 10 26 10 26 11 27 11 27 16 24 25 16 24 25 2 12 2 12 3 13 3 13 9 28 9 28 19 29 19 29 19 29 1 18 1 18 7 28 7 28 21 30 21 30 5 26 5 26 5 27 5 27 20 31 20 31 22 23 22 23 20 32 20 32 4 21 4 21 33 34 35 33 34 35 36 37 38 36 37 38 17 32 17 -179.9633 0.0166 -0.0156 179.9513 180.0094 0.4137 -178.1541 1.7181 -179.9521 0.0518 0.1942 -179.7795 -179.6753 0.351 179.9921 -0.0188 -0.1366 179.8525 -179.9721 -0.0453 0.1567 -179.9164 98.8973 -141.8112 -24.4754 -79.6737 39.6178 156.9536 1.5189 -178.8922 -179.8376 -0.2487 -1.208 178.9214 -179.8591 0.2703 -0.0112 -179.9286 179.9637 0.0463 -113.3558 66.622 127.375 -52.6471 8.8481 -171.1741 0.0091 -179.9583 179.9574 -0.0099 0.0014 179.9183 -179.9336 -0.0167 -0.0012 -179.992 179.928 -0.0628 179.76 -0.2289 0.1904 -179.7985 179.9044 -0.0225 -0.2325 179.8407 -179.9445 0.0259 0.0178 179.9881 -178.871 0.9232 1.152 -179.0538 0.0033 -179.979 179.9941 0.0118 179.9888 -0.0151 0.0177 -179.9863 1.9332 122.7583 -118.9667 -177.8806 -57.0555 61.2195 11.7277 132.0226 -110.289 -168.4674 -48.1726 69.5159 -179.9989 -0.0165 0.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:22,23,16,17,21,8,12,13,15,18,19,9,5,20,6,10,11,7,14,4,2,3,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s6;;s2s6;s3s6;s5s10;s5s11;s1s9;s7s9;s8;s9;s14;s16;s4s18;s17s20;s19;s19;s8;s8;s12;s13;s15;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.921603 0.000000 5.999895 4.794981 0.000000 4.826967 9.428800 10.639294 0.000000 2.361085 3.658790 3.658960 7.129038 0.000000 4.967469 2.397783 2.397643 9.793732 2.796580 0.000000 1.358571 4.835619 4.835646 5.809676 1.435503 4.232083 0.000000 6.426741 2.842860 2.842838 11.244549 4.291635 1.495054 5.727137 0.000000 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26.0313 44.1619 2.1616 -0.9163 0.9491 2.3585 -11728.2240 -1328.4798 -555.3263 246.7276 273.5830 6.5892 45.2311 17.2031 -4.6713 -2767.6543 -2484.4433 -356.3599 -6.5568 9.3247 -32.3491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:22,23,16,17,21,8,12,13,15,18,19,9,5,20,6,10,11,7,14,4,2,3,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s6;;s2s6;s3s6;s5s10;s5s11;s1s9;s7s9;s8;s9;s14;s16;s4s18;s17s20;s19;s19;s8;s8;s12;s13;s15;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087646 0.000000 6.192182 4.795998 0.000000 4.884088 9.688267 10.880348 0.000000 2.457318 3.745355 3.749324 7.270405 0.000000 5.134728 2.400300 2.395698 10.018794 2.879232 0.000000 1.435138 4.954144 4.962226 5.923251 1.460119 4.339349 0.000000 6.619876 2.850576 2.829143 11.498724 4.400776 1.521713 5.860882 0.000000 2.319649 7.151915 6.917768 4.231185 3.742103 6.614053 2.293061 8.133468 0.000000 4.222618 1.409223 3.676903 9.042897 2.447590 1.416803 3.786907 2.572277 6.060122 0.000000 4.902674 3.681216 1.410235 9.693884 2.446279 1.418994 3.786811 2.567760 5.916056 2.407883 0.000000 2.810852 2.456411 4.215902 7.646287 1.418315 2.481428 2.497796 3.881086 4.716048 1.411829 2.806369 0.000000 3.771672 4.218078 2.461556 8.419769 1.420272 2.483556 2.500858 3.878063 4.528778 2.809263 1.410528 2.447133 0.000000 1.405578 6.491900 7.234630 3.653037 3.631593 6.441427 2.272849 7.947369 1.428822 5.608871 6.042347 4.198560 4.773077 0.000000 2.311347 6.295120 5.491645 5.633636 2.622012 5.397626 1.388424 6.897680 1.449159 5.059754 4.559879 3.848409 3.153081 2.301513 0.000000 7.342865 3.653200 3.301833 12.167827 5.152767 2.524549 6.567037 1.525131 8.787463 3.472336 3.299212 4.695826 4.567193 8.639740 7.544245 0.000000 3.639401 8.565289 8.115183 3.762468 5.133699 7.990627 3.698680 9.505147 1.416988 7.475225 7.212495 6.132730 5.806414 2.442395 2.653338 10.132081 0.000000 2.493595 7.354671 8.586297 2.395480 4.912036 7.626354 3.632478 9.103440 2.502421 6.654089 7.352047 5.253481 6.128485 1.398054 3.655598 9.793830 2.893865 0.000000 8.071801 3.962588 4.650252 12.794961 6.092235 3.594027 7.465099 2.591534 9.675108 4.187786 4.536555 5.428871 5.706463 9.393235 8.520873 1.363804 11.031639 10.449161 0.000000 3.721112 8.717338 9.544471 1.407340 6.007979 8.820130 4.612761 10.322284 2.824141 7.941118 8.399147 6.530151 7.090630 2.380925 4.234139 10.991271 2.466617 1.413281 11.694418 0.000000 4.167170 9.251474 9.344530 2.478297 6.104730 8.983240 4.645233 10.504638 2.433194 8.298940 8.344933 6.903428 6.961606 2.772815 3.855487 11.146688 1.409396 2.481618 11.960383 1.426969 0.000000 9.041316 5.321629 5.498071 13.638138 7.110200 4.850324 8.402984 3.968354 10.508197 5.465990 5.560625 6.574289 6.654349 10.295022 9.359397 2.506895 11.809427 11.346628 1.521731 12.539076 12.753023 0.000000 8.324791 3.628804 5.721028 12.948503 6.592180 4.148463 7.943525 3.157386 10.178604 4.352171 5.369730 5.641441 6.471252 9.697704 9.138064 2.555361 11.571927 10.625865 1.519399 11.949158 12.379813 2.560990 0.000000 7.192570 3.786553 2.521647 12.063065 4.867093 2.143790 6.301485 1.106580 8.516714 3.376599 2.726462 4.569127 4.104026 8.465360 7.210514 2.147264 9.846935 9.679035 3.310308 10.841116 10.920747 4.556649 3.970748 0.000000 6.882016 2.422724 3.855400 11.700127 4.880019 2.149975 6.314834 1.100921 8.604742 2.682033 3.427715 4.080663 4.613108 8.257350 7.464754 2.179104 10.003939 9.314780 2.756786 10.598872 10.909368 4.265463 2.748648 1.786378 0.000000 2.420642 2.718767 5.311396 6.988404 2.174065 3.472584 2.708002 4.760488 4.637002 2.188929 3.901900 1.095535 3.437340 3.808516 4.089257 5.541533 6.018020 4.638707 6.103457 5.998805 6.580659 7.234369 6.108065 5.515047 4.781591 0.000000 4.149615 5.314585 2.711535 8.437742 2.188384 3.469314 2.731442 4.746506 4.312726 3.905943 2.179032 3.445404 1.096763 4.881628 2.864055 5.336596 5.432470 6.278054 6.527525 7.056471 6.707492 7.352729 7.417705 4.811035 5.566580 4.348595 0.000000 3.361467 6.787535 5.130243 6.493687 3.044321 5.516451 2.209506 6.948328 2.270154 5.455392 4.449005 4.421341 3.071852 3.357094 1.088248 7.541929 3.107972 4.671177 8.612160 5.086664 4.465007 9.384443 9.380032 7.128103 7.637030 4.867941 2.419383 0.000000 7.507368 4.486115 2.841280 12.287743 5.224167 2.888504 6.576476 2.215617 8.698475 4.014604 3.181263 5.054438 4.410649 8.718862 7.390968 1.099721 9.982065 9.941753 2.120054 11.054707 11.077895 2.681636 3.533474 2.495532 3.118497 5.988695 4.993034 7.247175 0.000000 4.511524 9.233902 8.217573 4.649782 5.632838 8.404259 4.283208 9.892256 2.192371 8.053712 7.474276 6.778187 6.068461 3.447851 3.017524 10.483801 1.094458 3.988222 11.451998 3.457211 2.175143 12.175979 12.106711 10.144068 10.478615 6.804183 5.506462 3.087338 10.229741 0.000000 2.825557 7.166627 9.014340 2.617275 5.269343 7.782541 4.177528 9.200271 3.499989 6.665361 7.704478 5.320949 6.596323 2.196249 4.490978 9.898661 3.985463 1.091657 10.444375 2.185052 3.471409 11.372668 10.469420 9.851557 9.291922 4.521425 6.902438 5.553200 10.155885 5.079762 0.000000 5.264558 10.347591 10.281085 2.721085 7.152628 10.031349 5.693039 11.552572 3.430972 9.381727 9.338664 7.990870 7.941424 3.870286 4.798241 12.179523 2.174178 3.464382 13.006661 2.186247 1.097713 13.766529 13.455673 11.941092 11.980337 7.678339 7.605473 5.272228 12.071082 2.503024 4.363392 0.000000 9.096494 5.842757 5.095880 13.684254 7.062918 4.929417 8.319496 4.154052 10.350943 5.727478 5.365207 6.743953 6.433995 10.285530 9.144385 2.631267 11.600768 11.406922 2.188308 12.527342 12.619829 1.104071 3.518631 4.585206 4.698342 7.503763 6.992876 9.051512 2.331473 11.874460 11.535540 13.598801 0.000000 10.069526 6.065531 6.308467 14.688187 8.118354 5.704947 9.443180 4.628174 11.578015 6.345216 6.470808 7.530373 7.637931 11.346333 10.417182 3.254131 12.890087 12.387805 2.180385 13.600662 13.833827 1.108750 2.819278 5.094420 4.784810 8.174237 8.338209 10.431552 3.483326 13.256381 12.382661 14.853741 1.790958 0.000000 8.942220 5.433918 6.129174 13.357818 7.229815 5.272642 8.427750 4.619794 10.453745 5.652064 6.005532 6.634302 6.942780 10.162614 9.403529 3.232617 11.733965 11.131193 2.180134 12.320942 12.598557 1.108747 2.850405 5.362151 4.853381 7.171525 7.663594 9.509233 3.437253 12.149787 11.105095 13.604503 1.791740 1.777233 0.000000 7.687406 2.744479 5.508476 12.310979 6.030707 3.633160 7.378786 2.763928 9.631655 3.650394 4.983579 4.968370 6.031670 9.084043 8.631139 2.734325 11.042471 9.982548 2.195288 11.332490 11.812313 3.516043 1.101274 3.631507 2.058736 5.379227 7.042211 8.939399 3.821156 11.621714 9.790366 12.900691 4.362819 3.872491 3.800974 0.000000 8.397138 3.913077 6.449458 12.835784 6.893215 4.766242 8.150121 4.025861 10.309691 4.730944 5.970856 5.876500 6.929475 9.741315 9.366796 3.327497 11.684809 10.577606 2.167184 11.905952 12.410673 2.741420 1.108034 4.940175 3.650196 6.197935 7.888944 9.685370 4.203336 12.270439 10.353668 13.481340 3.783213 3.026673 2.581967 1.783141 0.000000 9.363323 4.526939 6.402058 14.002872 7.584653 5.000167 8.963948 3.801914 11.219023 5.303461 6.204859 6.639652 7.390663 10.746292 10.151917 3.221410 12.617282 11.675624 2.176560 13.007343 13.438831 2.913270 1.109023 4.405594 3.300814 7.112417 8.314337 10.360561 4.139910 13.137897 11.503934 14.517181 3.891584 2.735875 3.343097 1.794795 1.777152 0.000000 4.752740 0.988976 5.612017 9.104953 3.909301 3.240400 4.901822 3.836286 6.960635 1.984164 4.389450 2.499471 4.672635 6.127518 6.285302 4.578553 8.350267 6.837567 4.774186 8.233163 8.899517 6.053976 4.297190 4.758442 3.380086 2.335836 5.755978 6.917651 5.389798 9.110499 6.527280 9.996244 6.618829 6.802160 6.026377 3.414662 4.382369 5.191909 0.000000 6.263142 5.616202 0.988868 10.752721 3.922741 3.239490 4.921525 3.815527 6.648065 4.391506 1.987354 4.678692 2.512021 7.155378 5.199259 4.219604 7.739419 8.541149 5.548340 9.380356 9.036277 6.276587 6.673470 3.464551 4.830924 5.758653 2.335455 4.661364 3.628133 7.719838 9.079071 9.913331 5.761087 7.103523 6.874571 6.480147 7.365877 7.364377 6.367952 0.000000 5.678278 10.586568 11.514632 0.989023 7.994222 10.797336 6.596998 12.294134 4.688498 9.881814 10.383801 8.475204 9.066476 4.364835 6.132405 12.951650 3.931015 3.238397 13.615450 1.986639 2.529597 14.428879 13.826276 12.821612 12.541287 7.874221 8.985475 6.890456 13.017406 4.645882 3.588908 2.347396 14.426379 15.492047 14.154889 13.205772 13.725639 14.886890 10.034232 11.318048 0.000000 0.6835478 0.0892080 0.0834058 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= 248 248 249 249 250 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 11943 LenP2D= 37312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 41 MxSgA2= 41. 1 Closed 1 0 1 -1033.91988424173 -1034.05235959367 -0.132475351940 -1034.30074471586 -0.248385122197 -1034.31017535180 -0.009430635941 -1034.34378693111 -0.033611579308 -1034.34563462210 -0.001847690992 -1034.34570350713 -0.000068885031 -1034.34571855837 -0.000015051234 -1034.34552636390 0.000192194469 -1034.34552593090 0.000000432997 -1034.34552687515 -0.000000944250 -1034.34552696879 -0.000000093635 -1034.34552699499 -0.000000026206 -1034.34552699580 -0.000000000811 -1034.34552699602 -0.000000000219 -1034.34552699606 -0.000000000035 -1034.34552699606 0.000000000000 -1034.34552700 17 1.031001984097e+03 -5.935229789553e+03 2.109309901079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 2818572288 MDV= 2187804349 LenX= 2187804349 LenY= 2187733152 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27719087e+00 6.73586146e-01 2.89289711e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001486494 -0.044744368 -0.008865275 -0.028672706 -0.011343850 -0.006663983 -0.030288415 0.012488410 -0.001452270 0.009635704 -0.029347179 -0.004478197 0.000663861 0.003251443 0.001031956 -0.027352341 0.000310936 -0.005516274 -0.022921097 0.029179873 0.002674239 -0.013868932 0.008111177 -0.008364011 0.015278194 0.019216052 0.005632737 0.021931569 0.018228170 0.007414477 0.026025576 -0.016993246 0.001026926 0.003615510 -0.009830266 -0.001438458 0.004076688 0.007624404 0.001911564 0.028456115 -0.027180292 -0.001626143 -0.008558992 0.018604171 0.002540288 0.002453233 0.007509168 0.008233143 0.005048992 0.002877841 0.001143949 -0.006822280 -0.007218359 -0.002282918 0.000780399 -0.011548804 -0.015213098 -0.014983860 0.002686738 -0.001310111 -0.002453338 0.024927965 0.004529137 0.004684198 0.009597233 0.001391618 -0.003756897 -0.008047607 0.002206185 0.001838930 0.008677217 0.000854139 -0.002039039 -0.010511384 0.000299523 0.007289040 -0.002798029 0.000346941 0.005395680 0.005011166 0.001569490 -0.001734690 0.003885610 0.000537555 0.003653766 0.006576209 0.004344157 0.001324578 0.005586131 0.001246497 0.000699553 -0.005990859 -0.001065232 0.007382200 0.000820081 0.001106747 0.000924463 0.004790683 0.004615483 -0.008352870 -0.002692749 0.000265354 -0.000112096 -0.007726502 0.003353631 0.005779690 0.004144789 -0.003885485 -0.002366942 -0.008037734 0.002934523 -0.009020082 -0.002112063 -0.002864153 0.006838673 -0.013507390 -0.001694152 0.005493013 0.013539141 0.003148573 0.015521443 0.001986075 0.002360928 0.044744368 0.011281674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.37106859970 -1034.37107283226 -0.000004232564 -1034.37107281618 0.000000016082 -1034.37107284509 -0.000000028911 -1034.37107284703 -0.000000001939 -1034.37107284774 -0.000000000714 -1034.37107284779 -0.000000000044 -1034.37107284781 -0.000000000024 -1034.37107285 8 1.029335015135e+03 -5.875130493236e+03 2.080413153995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 2818572288 MDV= 2187804349 LenX= 2187804349 LenY= 2187733152 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825343 -18.798611 -18.795075 -18.793237 -9.977827 -9.970253 -9.970204 -9.968835 -9.968103 -9.931584 -9.921369 -9.920846 -9.917554 -9.913861 -9.913234 -9.911935 -9.909224 -9.904793 -9.892892 -9.887347 -9.876518 -9.875225 -9.871762 -1.013503 -0.976128 -0.972895 -0.970198 -0.789437 -0.784129 -0.740314 -0.724459 -0.707712 -0.689408 -0.673261 -0.669912 -0.636454 -0.607516 -0.592495 -0.583756 -0.569581 -0.556155 -0.545494 -0.526158 -0.514031 -0.487773 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22.776333 22.804955 41.506225 41.511061 41.540772 41.548085 29.115780 29.116961 29.116867 29.116815 15.957739 15.954623 15.955620 15.955625 15.953592 15.953841 15.954824 15.953423 15.955206 15.953578 15.953294 15.953726 15.953091 15.952999 15.958049 15.956334 15.956016 15.956537 15.956183 2.469309 2.580771 2.564387 2.585688 1.589155 1.646624 1.690500 1.535803 1.588564 1.698951 1.819779 1.676848 1.644183 1.352404 1.614519 1.632090 1.656210 1.674082 1.471077 1.703828 1.898022 1.560875 1.390126 1.512339 1.406311 1.453813 1.441505 1.575975 1.603250 1.337268 1.301272 1.218104 1.521942 1.194720 0.969897 1.263387 1.570349 1.507076 1.496429 1.536855 1.553761 1.737000 1.042317 2.265835 1.690168 1.407395 1.368331 1.823710 1.938166 1.558480 1.624379 1.579982 1.328666 1.569596 1.481458 1.710602 1.666895 1.241769 1.513987 1.557611 1.565468 1.713977 1.762078 1.455261 1.485556 1.544167 1.785114 1.463535 1.896126 1.616386 1.833112 1.626956 1.467289 1.482760 1.513797 1.255195 1.349105 1.230287 1.740561 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2.750750 2.715390 2.624104 2.848465 2.664340 2.780018 2.873389 2.810903 2.902400 2.876684 2.895125 2.778145 2.812222 2.634730 2.809638 2.855627 2.983984 2.935996 2.815014 2.775430 2.633192 2.834165 2.907364 2.954092 2.917094 2.868672 5.076067 5.065006 5.217634 5.339991 57.409702 57.408039 57.406410 57.407064 57.410601 57.405875 57.407379 57.404359 57.387029 57.405186 57.399069 57.398446 57.398156 57.392366 57.396820 57.392915 57.392734 57.385458 57.385762 105.846028 105.845822 105.843133 105.842363 1.029335015135D+03 PT3944.400S 2017-08-31T21:50:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.248606 -0.417769 -0.414686 -0.412387 0.493251 0.176552 0.224919 -0.596096 0.318763 0.274311 0.244449 -0.676478 -0.703674 0.200038 -0.507641 -0.323552 -0.409215 -0.520026 0.385948 0.366435 -0.450798 -0.797363 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1.13585 1.14510 1.15579 1.16365 1.16974 1.19060 1.21891 1.22518 1.23679 1.27602 1.31252 1.33934 1.35438 1.39744 1.41672 1.42556 1.45428 1.70338 1.70854 1.78144 1.79453 22.25389 22.40012 22.44371 22.49587 22.50508 22.56347 22.57932 22.60035 22.62281 22.64195 22.66579 22.67979 22.69176 22.70572 22.71959 22.74258 22.76300 22.77633 22.80496 41.50622 41.51106 41.54077 41.54809 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13237 0.85927 0.95193 0.90971 1.02177 1.15322 1.24558 0.22611 0.34267 0.45129 1.13230 0.85945 0.94617 0.90546 1.16855 1.00220 1.28493 0.40765 0.23628 0.50587 1.13230 0.85944 0.94724 0.90310 1.16576 0.99814 1.29086 0.40792 0.23092 0.50518 1.13231 0.85944 0.94890 0.89932 0.98618 1.16647 1.30047 0.20761 0.41639 0.51587 1.17431 0.81386 0.75318 0.44213 0.89343 0.91913 0.80831 -0.12645 -0.31630 0.15718 1.17431 0.81390 0.74982 0.41103 0.90420 0.88341 0.81844 -0.11299 -0.02572 0.20385 1.17445 0.81378 0.77102 0.38615 0.91438 0.76264 0.85025 -0.12134 0.03183 0.19824 1.17420 0.81416 0.71891 0.72967 0.84294 0.95860 0.89656 0.08734 0.20688 0.14424 1.17428 0.81395 0.75128 0.40822 0.92278 0.88558 0.82856 -0.13168 -0.15059 0.18833 1.17444 0.81381 0.76897 0.35550 0.91884 0.80643 0.80476 -0.04466 -0.02128 0.18648 1.17444 0.81380 0.76856 0.35907 0.89844 0.80909 0.82239 -0.01758 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0.51200 0.25592 0.51004 0.23291 0.51449 0.26950 0.51224 0.23460 0.51579 0.24482 0.51511 0.23929 0.50697 0.21698 0.51301 0.26990 0.51173 0.26106 0.50791 0.27962 0.50821 0.27591 0.51094 0.23260 0.50863 0.28079 0.50753 0.27709 0.48366 0.15629 0.48491 0.15930 0.48474 0.16036 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.293927 -0.448863 -0.440871 -0.432966 0.481226 0.179747 0.218593 -0.573506 0.309280 0.236715 0.218017 -0.630963 -0.643292 0.210758 -0.479529 -0.298394 -0.393944 -0.497680 0.385454 0.322159 -0.400916 -0.792156 -0.807719 0.227656 0.232078 0.257048 0.216009 0.253158 0.239385 0.245599 0.276042 0.217089 0.227209 0.212467 0.215882 0.256454 0.210586 0.215380 0.360050 0.355786 0.354897 0.00000 1.26331008e+00 7.06018632e-01 4.43306707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2110 1.7945 1.1268 3.8471 -117.7367 -118.6033 -138.1651 11.0360 3.9816 6.7988 7.0984 6.2317 -13.3301 11.0360 3.9816 6.7988 346.6450 47.4833 0.1747 -7.8930 20.0495 62.4479 3.8909 -0.9809 5.4411 1.7437 -12027.2021 -1303.0052 -659.2166 277.9381 321.0518 24.6259 25.3318 -8.4230 -50.5644 -2790.2933 -2586.8509 -349.7766 -16.4896 10.0767 -10.5617 0 -1034.3710728 4.102E-9 1.316E-5 5.2774662,4.6331404,-9.9106067,8.2050139,2.9602133,5.05472 C01 [X(C19H18O4)] 1.2633101 0.7060186 0.4433067 @ -0.000041103 -0.000010476 0.000003594 -0.000013090 -0.000026626 -0.000004916 -0.000018498 0.000034797 0.000009533 0.000009705 -0.000004478 0.000000215 0.000013248 0.000004589 -0.000002498 0.000002607 0.000001475 0.000005512 0.000012382 0.000012849 -0.000010649 0.000021883 0.000003993 -0.000018056 -0.000016390 -0.000014614 -0.000020968 0.000024430 0.000036112 0.000014161 0.000011960 -0.000044629 -0.000014901 -0.000017280 -0.000005875 -0.000005203 -0.000004163 -0.000001369 0.000006273 0.000045386 0.000032200 0.000023174 0.000007301 -0.000017314 0.000016768 0.000004080 -0.000005586 0.000009286 -0.000009063 0.000007499 -0.000002591 -0.000019214 -0.000008079 -0.000004422 -0.000008022 -0.000002566 -0.000000283 -0.000004501 0.000035174 0.000008051 0.000011612 -0.000036346 -0.000006465 -0.000007983 -0.000007415 0.000004041 0.000001566 0.000018457 -0.000003795 -0.000003027 -0.000006564 0.000008332 -0.000001354 0.000011583 -0.000001790 -0.000001786 0.000004883 0.000001024 -0.000002028 -0.000004630 0.000001461 0.000000586 -0.000001345 0.000002303 -0.000001810 -0.000003200 -0.000005160 -0.000000029 -0.000003668 0.000002651 0.000004468 0.000004549 0.000000891 -0.000007912 0.000002839 0.000002847 0.000000007 -0.000005741 -0.000003659 0.000005423 0.000002467 -0.000003901 -0.000000830 0.000003480 -0.000005796 -0.000007107 -0.000005761 0.000003774 0.000006816 -0.000000506 -0.000008017 0.000003731 -0.000000273 0.000004740 0.000002192 0.000008697 -0.000005844 0.000002902 -0.000008219 0.000000608 -0.000007096 -0.000000363 -0.000000328 292.2008999999998 AuxInfo=1/0/N:22,23,16,17,21,8,12,13,15,18,19,9,5,20,6,10,11,7,14,4,2,3,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s6;;s2s6;s3s6;s5s10;s5s11;s1s9;s7s9;s8;s9;s14;s16;s4s18;s17s20;s19;s19;s8;s8;s12;s13;s15;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000155248 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:22,23,16,17,21,8,12,13,15,18,19,9,5,20,6,10,11,7,14,4,2,3,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s6;;s2s6;s3s6;s5s10;s5s11;s1s9;s7s9;s8;s9;s14;s16;s4s18;s17s20;s19;s19;s8;s8;s12;s13;s15;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28237.inp" -scrdir="/scratch/" chk=000155248-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155248 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000041 0.055674 0.014734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.069859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1731.0112579644 266 624 266 82 82 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:22,23,16,17,21,8,12,13,15,18,19,9,5,20,6,10,11,7,14,4,2,3,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s6;;s2s6;s3s6;s5s10;s5s11;s1s9;s7s9;s8;s9;s14;s16;s4s18;s17s20;s19;s19;s8;s8;s12;s13;s15;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087647 0.000000 6.192183 4.795998 0.000000 4.884088 9.688268 10.880348 0.000000 2.457318 3.745355 3.749324 7.270405 0.000000 5.134728 2.400300 2.395698 10.018794 2.879233 0.000000 1.435139 4.954144 4.962226 5.923251 1.460119 4.339349 0.000000 6.619876 2.850575 2.829143 11.498724 4.400776 1.521713 5.860882 0.000000 2.319649 7.151916 6.917769 4.231185 3.742103 6.614053 2.293061 8.133468 0.000000 4.222618 1.409223 3.676903 9.042897 2.447591 1.416803 3.786907 2.572276 6.060122 0.000000 4.902674 3.681216 1.410236 9.693883 2.446279 1.418993 3.786810 2.567760 5.916056 2.407883 0.000000 2.810852 2.456412 4.215902 7.646286 1.418315 2.481428 2.497796 3.881086 4.716047 1.411829 2.806369 0.000000 3.771672 4.218079 2.461556 8.419769 1.420273 2.483556 2.500858 3.878063 4.528778 2.809263 1.410528 2.447133 0.000000 1.405578 6.491900 7.234630 3.653038 3.631593 6.441426 2.272849 7.947369 1.428822 5.608871 6.042346 4.198559 4.773078 0.000000 2.311347 6.295120 5.491645 5.633636 2.622012 5.397626 1.388424 6.897679 1.449159 5.059755 4.559879 3.848409 3.153082 2.301513 0.000000 7.342865 3.653200 3.301834 12.167828 5.152768 2.524549 6.567037 1.525132 8.787464 3.472336 3.299212 4.695826 4.567193 8.639741 7.544245 0.000000 3.639400 8.565289 8.115183 3.762468 5.133698 7.990627 3.698679 9.505146 1.416987 7.475225 7.212494 6.132730 5.806414 2.442395 2.653337 10.132081 0.000000 2.493594 7.354671 8.586297 2.395481 4.912036 7.626354 3.632478 9.103439 2.502421 6.654089 7.352047 5.253480 6.128485 1.398054 3.655598 9.793830 2.893865 0.000000 8.071802 3.962588 4.650253 12.794962 6.092236 3.594027 7.465099 2.591534 9.675109 4.187786 4.536555 5.428872 5.706463 9.393235 8.520874 1.363804 11.031639 10.449161 0.000000 3.721112 8.717339 9.544472 1.407340 6.007978 8.820130 4.612761 10.322284 2.824141 7.941118 8.399147 6.530150 7.090630 2.380925 4.234139 10.991272 2.466617 1.413281 11.694419 0.000000 4.167170 9.251475 9.344530 2.478296 6.104730 8.983240 4.645233 10.504638 2.433194 8.298941 8.344933 6.903428 6.961606 2.772816 3.855487 11.146689 1.409396 2.481619 11.960384 1.426969 0.000000 9.041316 5.321628 5.498071 13.638138 7.110200 4.850323 8.402983 3.968354 10.508197 5.465989 5.560624 6.574288 6.654348 10.295021 9.359397 2.506895 11.809427 11.346627 1.521730 12.539076 12.753023 0.000000 8.324791 3.628804 5.721029 12.948503 6.592181 4.148463 7.943525 3.157386 10.178604 4.352171 5.369730 5.641442 6.471252 9.697705 9.138064 2.555361 11.571927 10.625865 1.519399 11.949158 12.379813 2.560989 0.000000 7.192570 3.786553 2.521647 12.063065 4.867093 2.143790 6.301485 1.106580 8.516714 3.376598 2.726463 4.569128 4.104026 8.465360 7.210514 2.147264 9.846935 9.679035 3.310309 10.841116 10.920748 4.556649 3.970748 0.000000 6.882017 2.422723 3.855400 11.700126 4.880019 2.149975 6.314834 1.100921 8.604742 2.682032 3.427715 4.080663 4.613108 8.257350 7.464754 2.179104 10.003938 9.314779 2.756786 10.598871 10.909368 4.265463 2.748648 1.786378 0.000000 2.420642 2.718767 5.311396 6.988404 2.174065 3.472584 2.708003 4.760487 4.637003 2.188929 3.901900 1.095536 3.437341 3.808516 4.089257 5.541534 6.018020 4.638707 6.103457 5.998805 6.580659 7.234368 6.108066 5.515047 4.781591 0.000000 4.149615 5.314585 2.711535 8.437742 2.188384 3.469313 2.731442 4.746506 4.312726 3.905943 2.179031 3.445403 1.096763 4.881628 2.864056 5.336596 5.432470 6.278054 6.527525 7.056471 6.707493 7.352728 7.417705 4.811035 5.566579 4.348595 0.000000 3.361468 6.787535 5.130243 6.493687 3.044321 5.516451 2.209505 6.948328 2.270154 5.455392 4.449004 4.421340 3.071852 3.357094 1.088248 7.541930 3.107972 4.671177 8.612161 5.086664 4.465007 9.384443 9.380032 7.128103 7.637030 4.867942 2.419384 0.000000 7.507368 4.486114 2.841280 12.287743 5.224168 2.888503 6.576476 2.215617 8.698475 4.014603 3.181263 5.054438 4.410648 8.718862 7.390968 1.099721 9.982065 9.941753 2.120054 11.054706 11.077895 2.681636 3.533474 2.495532 3.118497 5.988695 4.993033 7.247175 0.000000 4.511524 9.233902 8.217573 4.649781 5.632838 8.404259 4.283207 9.892256 2.192370 8.053712 7.474276 6.778187 6.068461 3.447851 3.017524 10.483802 1.094458 3.988222 11.451998 3.457211 2.175143 12.175979 12.106711 10.144068 10.478615 6.804183 5.506462 3.087338 10.229740 0.000000 2.825557 7.166627 9.014340 2.617275 5.269342 7.782541 4.177528 9.200271 3.499989 6.665362 7.704477 5.320949 6.596323 2.196249 4.490977 9.898661 3.985462 1.091656 10.444376 2.185052 3.471409 11.372667 10.469421 9.851557 9.291922 4.521425 6.902438 5.553200 10.155884 5.079761 0.000000 5.264558 10.347591 10.281085 2.721085 7.152627 10.031349 5.693039 11.552572 3.430972 9.381727 9.338664 7.990869 7.941424 3.870286 4.798240 12.179523 2.174178 3.464383 13.006661 2.186247 1.097713 13.766529 13.455674 11.941092 11.980337 7.678339 7.605473 5.272228 12.071082 2.503024 4.363393 0.000000 9.096494 5.842756 5.095881 13.684254 7.062918 4.929417 8.319496 4.154052 10.350943 5.727477 5.365207 6.743953 6.433994 10.285530 9.144385 2.631267 11.600768 11.406921 2.188308 12.527341 12.619829 1.104071 3.518630 4.585206 4.698341 7.503763 6.992876 9.051512 2.331473 11.874460 11.535539 13.598801 0.000000 10.069527 6.065531 6.308468 14.688187 8.118355 5.704947 9.443180 4.628175 11.578016 6.345217 6.470809 7.530373 7.637932 11.346333 10.417183 3.254131 12.890087 12.387805 2.180385 13.600662 13.833828 1.108751 2.819278 5.094421 4.784810 8.174238 8.338210 10.431553 3.483327 13.256382 12.382662 14.853742 1.790958 0.000000 8.942220 5.433918 6.129174 13.357818 7.229815 5.272641 8.427750 4.619794 10.453744 5.652063 6.005532 6.634302 6.942780 10.162613 9.403529 3.232617 11.733965 11.131193 2.180134 12.320942 12.598557 1.108746 2.850404 5.362151 4.853381 7.171525 7.663593 9.509233 3.437253 12.149787 11.105095 13.604503 1.791740 1.777233 0.000000 7.687406 2.744479 5.508477 12.310980 6.030708 3.633161 7.378787 2.763928 9.631656 3.650394 4.983579 4.968371 6.031671 9.084044 8.631140 2.734325 11.042472 9.982548 2.195288 11.332490 11.812313 3.516043 1.101274 3.631507 2.058736 5.379228 7.042211 8.939400 3.821156 11.621714 9.790367 12.900692 4.362819 3.872491 3.800974 0.000000 8.397138 3.913077 6.449459 12.835784 6.893215 4.766242 8.150121 4.025861 10.309691 4.730944 5.970856 5.876501 6.929475 9.741315 9.366796 3.327497 11.684809 10.577605 2.167185 11.905952 12.410674 2.741419 1.108035 4.940176 3.650197 6.197935 7.888944 9.685370 4.203336 12.270439 10.353668 13.481340 3.783213 3.026673 2.581967 1.783141 0.000000 9.363323 4.526939 6.402058 14.002872 7.584653 5.000167 8.963947 3.801914 11.219023 5.303460 6.204859 6.639651 7.390663 10.746292 10.151917 3.221410 12.617281 11.675624 2.176559 13.007342 13.438831 2.913270 1.109023 4.405594 3.300813 7.112417 8.314337 10.360561 4.139910 13.137897 11.503934 14.517181 3.891584 2.735875 3.343097 1.794795 1.777152 0.000000 4.752740 0.988976 5.612017 9.104953 3.909301 3.240400 4.901823 3.836285 6.960635 1.984164 4.389450 2.499471 4.672636 6.127518 6.285302 4.578553 8.350267 6.837567 4.774186 8.233163 8.899517 6.053976 4.297191 4.758442 3.380085 2.335835 5.755978 6.917651 5.389798 9.110499 6.527280 9.996244 6.618828 6.802161 6.026377 3.414663 4.382369 5.191908 0.000000 6.263142 5.616201 0.988868 10.752720 3.922741 3.239489 4.921525 3.815527 6.648065 4.391506 1.987354 4.678691 2.512021 7.155378 5.199259 4.219604 7.739419 8.541149 5.548339 9.380356 9.036277 6.276587 6.673469 3.464550 4.830923 5.758653 2.335455 4.661365 3.628132 7.719838 9.079071 9.913331 5.761086 7.103523 6.874570 6.480147 7.365877 7.364376 6.367952 0.000000 5.678278 10.586568 11.514632 0.989023 7.994221 10.797335 6.596998 12.294134 4.688498 9.881815 10.383800 8.475203 9.066476 4.364835 6.132404 12.951650 3.931015 3.238398 13.615450 1.986638 2.529597 14.428878 13.826276 12.821612 12.541287 7.874221 8.985475 6.890456 13.017405 4.645881 3.588908 2.347396 14.426378 15.492048 14.154888 13.205772 13.725639 14.886889 10.034232 11.318047 0.000000 C19H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:22,23,16,17,21,8,12,13,15,18,19,9,5,20,6,10,11,7,14,4,2,3,1/E:(1,2)(7,8)(16,17)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s6;;s2s6;s3s6;s5s10;s5s11;s1s9;s7s9;s8;s9;s14;s16;s4s18;s17s20;s19;s19;s8;s8;s12;s13;s15;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6835478 0.0892080 0.0834058 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= 15225 NPrTT= 78352 LenC2= 11943 LenP2D= 37312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 41 MxSgA2= 41. 1 Closed 1 0 1 -1033.97388418875 -1034.08088071682 -0.106996528078 -1034.31749039629 -0.236609679468 -1034.32892836147 -0.011437965174 -1034.36839354324 -0.039465181774 -1034.37093661483 -0.002543071592 -1034.37104450573 -0.000107890893 -1034.37106439741 -0.000019891687 -1034.37106862122 -0.000004223813 -1034.37110083582 -0.000032214593 -1034.37110618444 -0.000005348619 -1034.37110516441 0.000001020027 -1034.37110636027 -0.000001195855 -1034.37110637096 -0.000000010700 -1034.37110637146 -0.000000000493 -1034.37110637146 -0.000000000001 -1034.37110637145 0.000000000008 -1034.37110637 17 1.029334767362e+03 -5.875129940158e+03 2.080412808460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 1.27D+03 3.01D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.38D+02 2.76D+00. 123 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.00D+00 7.39D-02. 123 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 6.37D-04 2.19D-03. 84 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 7.80D-08 2.51D-05. 18 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 7.64D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.08D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 596 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.530 4.523 222.531 16.241 10.296 122.818 754.832 16.841 490.769 58.213 34.629 197.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4754.200S 2017-08-31T22:10:46.000+02:00 -18.82535 -18.79861 -18.79508 -18.79323 -9.97783 -9.97026 -9.97021 -9.96884 -9.96811 -9.93158 -9.92137 -9.92085 -9.91756 -9.91386 -9.91325 -9.91194 -9.90923 -9.90479 -9.89289 -9.88735 -9.87652 -9.87523 -9.87177 -1.01351 -0.97613 -0.97290 -0.97020 -0.78944 -0.78413 -0.74032 -0.72446 -0.70771 -0.68941 -0.67326 -0.66992 -0.63646 -0.60751 -0.59250 -0.58376 -0.56958 -0.55616 -0.54550 -0.52616 -0.51403 -0.48778 -0.47001 -0.45457 -0.44577 -0.44011 -0.42631 -0.42040 -0.41339 -0.40488 -0.40273 -0.39019 -0.38576 -0.38437 -0.36739 -0.36222 -0.35782 -0.35448 -0.35129 -0.34937 -0.34165 -0.33134 -0.32496 -0.32131 -0.31795 -0.31182 -0.30780 -0.30565 -0.30136 -0.29758 -0.29061 -0.28695 -0.27432 -0.24794 -0.22197 -0.20952 -0.19652 -0.18747 -0.17641 -0.07561 -0.03819 -0.02373 -0.01382 0.00805 0.02186 0.02577 0.03296 0.03870 0.06019 0.08012 0.08634 0.10440 0.10755 0.11153 0.11697 0.12180 0.12369 0.13323 0.13585 0.13928 0.14630 0.15192 0.15738 0.15880 0.16720 0.16999 0.17845 0.19002 0.19205 0.20037 0.20471 0.20581 0.21026 0.21729 0.22219 0.22821 0.23247 0.24050 0.24301 0.24970 0.25231 0.25553 0.26187 0.27301 0.28064 0.28828 0.29455 0.29789 0.30630 0.30834 0.31552 0.31694 0.32296 0.33144 0.33565 0.33963 0.34225 0.34474 0.34998 0.35610 0.35960 0.36296 0.36488 0.37286 0.37574 0.38092 0.39070 0.39189 0.39405 0.40123 0.40440 0.41070 0.41291 0.42369 0.43201 0.43299 0.43604 0.44847 0.45198 0.45451 0.46685 0.47581 0.48575 0.49904 0.50655 0.51238 0.51671 0.53290 0.54429 0.54707 0.56108 0.56823 0.57650 0.58231 0.59249 0.60731 0.61119 0.64323 0.64856 0.65970 0.68215 0.68331 0.68519 0.68960 0.70444 0.70789 0.71612 0.72531 0.72843 0.74392 0.76540 0.78071 0.78582 0.80362 0.83007 0.85018 0.86909 0.87140 0.89297 0.90058 0.91729 0.92835 0.93716 0.95238 0.96519 0.97442 0.97793 0.98804 0.99749 1.00378 1.02067 1.04392 1.06093 1.07502 1.09281 1.09828 1.10431 1.10685 1.11504 1.13581 1.14500 1.15578 1.16364 1.16975 1.19057 1.21891 1.22515 1.23677 1.27601 1.31255 1.33934 1.35438 1.39743 1.41673 1.42555 1.45424 1.70338 1.70853 1.78146 1.79454 22.25388 22.40011 22.44370 22.49586 22.50508 22.56346 22.57931 22.60034 22.62280 22.64195 22.66578 22.67978 22.69175 22.70571 22.71959 22.74257 22.76300 22.77633 22.80495 41.50622 41.51106 41.54077 41.54808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.293932 -0.448848 -0.440832 -0.432979 0.481325 0.179697 0.218409 -0.573452 0.309219 0.236707 0.217825 -0.631129 -0.643117 0.210816 -0.479367 -0.298486 -0.393917 -0.497649 0.385467 0.322240 -0.400982 -0.792272 -0.807668 0.227681 0.232079 0.257059 0.216005 0.253130 0.239406 0.245566 0.276024 0.217097 0.227222 0.212518 0.215919 0.256468 0.210612 0.215404 0.360035 0.355802 0.354896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.293932 -0.088813 -0.085030 -0.078083 0.481325 0.179697 0.218409 -0.113692 0.309219 0.236707 0.217825 -0.374069 -0.427112 0.210816 -0.226237 -0.059080 -0.148351 -0.221624 0.385467 0.322240 -0.183885 -0.136612 -0.125184 0.00000 1.26129431e+00 7.59950167e-01 3.51133492e-01 4.44529796e+02 4.52329792e+00 2.22530617e+02 1.62411139e+01 1.02962919e+01 1.22817835e+02 -3.0298 -0.0009 0.0001 0.0006 3.4635 9.9152 23.0793 24.1135 34.3455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0642 24.0025 34.3117 40.6767 61.4435 73.9784 113.0893 124.4775 150.5210 176.0192 200.8164 205.3649 222.2670 228.8372 240.8909 257.4514 283.1800 310.1471 335.0761 341.3106 350.4594 357.4728 361.0896 368.3575 370.6544 412.2384 435.8264 449.1503 464.1093 493.8476 512.6704 527.8748 538.6659 582.5553 587.4070 589.2511 607.3297 611.5212 671.8286 704.9360 732.3964 735.6145 753.5443 776.2063 785.1659 798.9710 815.7682 826.8086 852.6211 853.9719 856.8247 872.1190 898.8286 909.8186 922.3475 941.7108 950.9713 982.5938 996.4992 1025.7141 1045.6943 1083.3275 1090.1556 1108.4896 1125.1737 1137.1647 1153.5056 1161.5760 1174.1555 1193.0217 1202.8002 1219.0924 1233.0790 1235.8262 1269.2914 1279.3454 1297.0524 1301.5388 1335.1777 1353.4873 1386.3623 1397.8814 1403.7354 1411.2831 1418.0703 1441.0830 1453.8268 1457.8355 1469.2283 1471.2335 1486.7148 1500.0470 1515.8422 1587.0541 1597.6545 1604.7627 1618.5737 1640.0249 1693.0308 2954.7398 2962.0089 3002.1882 3025.6062 3029.4428 3076.5860 3085.5725 3101.0512 3106.0272 3119.4192 3125.4521 3144.9483 3157.9109 3191.4088 3222.4643 3585.7253 3586.4288 3587.1842 4.2240 4.7696 4.5484 3.6761 4.8583 5.2702 3.9381 1.1424 6.9030 1.4287 3.3053 4.3740 4.0684 3.9794 4.9327 3.4311 5.3049 3.2438 1.1172 2.0863 1.2691 1.3095 4.2510 4.5419 2.7820 3.2338 2.9357 3.2271 4.4166 5.1255 3.0230 6.4108 7.1723 4.2034 4.2249 4.3585 5.5673 3.5827 2.9304 3.6799 3.9063 4.5098 5.5226 2.4168 1.3801 4.5097 1.7112 1.5272 1.5119 3.3623 1.8634 2.0202 4.0979 2.5761 1.3462 4.0369 1.3884 2.6987 1.2704 2.4725 2.5975 1.6607 2.0945 2.0205 2.0391 1.3970 1.3519 1.6653 1.3166 1.8139 1.4753 2.1641 1.9974 2.1175 2.6975 1.3573 1.6890 2.5539 4.8022 1.4310 1.2794 1.2875 3.9994 3.6826 5.0759 5.3046 1.0731 1.0676 1.0591 1.0617 1.0794 3.5062 3.3273 6.9115 7.5879 7.3146 7.0667 7.7581 6.3845 1.0372 1.0395 1.0650 1.0968 1.0959 1.0983 1.0927 1.0939 1.0937 1.0888 1.0911 1.0918 1.0958 1.0938 1.0974 1.0660 1.0659 1.0661 0.0013 0.0016 0.0032 0.0036 0.0108 0.0170 0.0297 0.0104 0.0921 0.0261 0.0785 0.1087 0.1184 0.1228 0.1686 0.1340 0.2506 0.1838 0.0739 0.1432 0.0918 0.0986 0.3266 0.3631 0.2252 0.3238 0.3285 0.3836 0.5605 0.7365 0.4681 1.0525 1.2262 0.8405 0.8589 0.8916 1.2099 0.7894 0.7793 1.0774 1.2345 1.4378 1.8476 0.8579 0.5013 1.6961 0.6710 0.6151 0.6476 1.4447 0.8060 0.9053 1.9506 1.2564 0.6748 2.1093 0.7398 1.5352 0.7433 1.5326 1.6734 1.1483 1.4666 1.4628 1.5210 1.0644 1.0598 1.3238 1.0695 1.5211 1.2575 1.8949 1.7894 1.9054 2.5605 1.3088 1.6742 2.5490 5.0439 1.5446 1.4488 1.4823 4.6431 4.3214 6.0139 6.4905 1.3363 1.3369 1.3470 1.3540 1.4057 4.6483 4.5045 10.2567 11.4114 11.0984 10.9077 12.2944 10.7822 5.3350 5.3732 5.6555 5.9159 5.9258 6.1248 6.1293 6.1980 6.2167 6.2424 6.2797 6.3623 6.4382 6.5640 6.7144 8.0757 8.0779 8.0824 0.7087 0.4009 0.7671 0.4302 0.1339 0.0629 1.8846 0.1239 1.1267 1.0863 0.3011 0.0187 2.3125 0.0141 5.5202 13.9660 3.3821 58.7647 120.6877 17.4457 92.5453 84.1015 3.6703 7.3556 9.6061 6.2830 5.2686 1.9078 18.7206 2.4054 1.4666 7.1412 2.1440 13.0166 0.3639 15.1468 1.6928 19.4154 7.4204 2.8161 1.9929 6.4548 4.2284 4.9740 11.2257 10.1951 0.0596 84.4055 60.8856 8.5992 17.0822 44.5632 30.0305 2.3010 2.5603 88.1953 1.4144 108.8127 4.7895 118.3222 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