Gaussian 09 GINC-KIMIK2030 CBGUSER 000259641 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,16,17,18,19,11,12,13,14,15,9,10,4,5,7,8,2,3,6,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:39OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s2;s3;s9s10;s7;s7;s8;s8;s12;s13;s14;s15;s16s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10664.inp" -scrdir="/scratch/" chk=000259641.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 000259641 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 33 4 6 9 5 6 10 7 22 23 8 24 25 12 13 14 15 11 26 11 27 28 16 29 17 30 18 31 19 32 20 34 20 35 21 36 21 37 38 39 1.3815 0.9971 1.5023 1.4115 1.3984 1.5027 1.4082 1.4011 1.5074 1.1094 1.1162 1.5083 1.1164 1.1122 1.4045 1.4017 1.4025 1.4036 1.3996 1.0898 1.3961 1.0896 1.0882 1.3955 1.0916 1.3987 1.0872 1.3981 1.0877 1.3966 1.0901 1.3999 1.0884 1.3975 1.0884 1.3978 1.0888 1.3991 1.0891 1.0872 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 6 5 5 6 2 2 2 7 7 22 3 3 3 8 8 24 1 1 2 4 4 12 5 5 14 2 2 11 3 3 11 9 9 10 7 7 16 7 7 17 8 8 18 8 8 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 6 9 9 6 10 10 7 22 23 22 23 23 8 24 25 24 25 25 2 3 3 12 13 13 14 15 15 11 26 26 11 27 27 10 28 28 16 29 29 17 30 30 18 31 31 19 32 32 20 34 34 20 35 35 21 36 36 21 37 37 17 38 38 19 39 39 111.0437 120.6123 121.5363 117.8497 120.8518 121.0206 118.1266 111.0665 110.2609 109.7167 111.1742 109.3521 105.0946 112.5755 110.4634 109.3861 108.7172 110.8103 104.5913 115.5684 122.1444 122.2871 119.6098 120.6613 119.7283 119.8917 120.4451 119.6512 120.7351 119.4906 119.7728 120.4835 119.5004 120.0142 120.5108 119.6591 119.8295 120.0643 119.3163 120.6185 119.935 120.2801 119.7847 120.0298 120.3195 119.6505 120.0472 120.0772 119.8683 120.1817 119.9174 119.9009 120.2838 119.7546 119.9616 120.2566 119.7756 119.9677 120.2567 119.791 119.9521 119.8065 120.0587 120.1348 119.7581 120.1497 120.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 6 6 6 9 9 9 4 4 9 9 4 4 6 6 6 6 6 10 10 10 5 5 10 10 5 5 6 6 2 2 22 22 23 23 3 3 24 24 25 25 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 2 2 26 26 3 3 27 27 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 4 4 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 2 3 7 22 23 7 22 23 1 3 1 3 11 26 11 26 8 24 25 8 24 25 1 2 1 2 11 27 11 27 12 13 12 13 12 13 14 15 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 10 28 10 28 9 28 9 28 20 34 20 34 20 35 20 35 21 36 21 36 21 37 21 37 17 38 17 38 16 38 16 38 19 39 19 39 18 39 18 39 -177.3929 2.6369 -93.905 142.3985 27.1105 85.6149 -38.0817 -153.3697 0.5403 -179.4896 -178.9969 0.9733 -179.9799 -0.4163 -0.4473 179.1163 100.1808 -21.56 -136.1649 -79.4382 158.821 44.2161 -0.6571 179.3747 178.9727 -0.9955 -179.8816 0.6212 0.4893 -179.008 72.0852 -108.2073 -164.7415 14.9661 -49.1445 130.563 132.5415 -48.7208 -104.7321 74.0056 9.6819 -171.5804 179.5218 -0.8164 -0.1885 179.4733 -179.4903 0.6041 0.2169 -179.6888 178.5994 -1.5487 -0.1484 179.7035 -178.6857 2.2985 0.0551 -178.9608 -0.024 179.7047 -179.5864 0.1423 0.0035 -179.7247 179.4981 -0.2301 0.0162 -179.974 -179.6411 0.3686 -0.0736 179.9655 179.8325 -0.1284 0.0629 179.9689 -179.79 0.116 0.1244 -179.7009 179.1423 -0.683 0.1277 -179.9317 -179.882 0.0586 -0.0991 179.9604 179.8618 -0.0787 0.1163 179.9363 -179.7896 0.0304 -0.2101 179.9698 179.6149 -0.2051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11695 LenP2D= 37467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.61D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00246 0.00686 0.00717 0.01421 0.01491 0.01602 0.01626 0.01772 0.01908 0.02006 0.02078 0.02089 0.02091 0.02094 0.02102 0.02102 0.02107 0.02109 0.02110 0.02114 0.02115 0.02116 0.02122 0.02127 0.02131 0.02133 0.02155 0.02215 0.02319 0.02618 0.02851 0.05197 0.05433 0.06345 0.06530 0.10076 0.10293 0.13485 0.14048 0.15296 0.15657 0.15839 0.15971 0.15999 0.16000 0.16001 0.16001 0.16004 0.16010 0.16026 0.16052 0.16088 0.16395 0.21161 0.21446 0.21969 0.22014 0.22074 0.22082 0.22510 0.23254 0.23449 0.23492 0.24091 0.24881 0.25324 0.25605 0.26318 0.30029 0.31870 0.31884 0.31918 0.32082 0.32673 0.32772 0.32878 0.34283 0.34824 0.34866 0.34904 0.34915 0.34959 0.34973 0.35005 0.35015 0.35055 0.35094 0.35133 0.35149 0.35487 0.41426 0.41707 0.41856 0.42000 0.42192 0.42989 0.43805 0.44329 0.45138 0.45415 0.45554 0.45612 0.45724 0.45921 0.45996 0.46129 0.46294 0.46622 0.48062 0.50434 RFO step: Lambda=-1.16160443D-08. 1 2 3 0.00375965 0.00000668 0.00000000 0.00000400 0.00000012 0.00000012 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 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 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 2.66757 1.87880 2.88644 2.68140 2.67404 2.88316 2.69221 2.67264 2.89314 2.08984 2.08649 2.89811 2.09640 2.09176 2.68380 2.67829 2.68306 2.68498 2.66799 2.07256 2.66895 2.07324 2.06921 2.66783 2.07140 2.67372 2.07398 2.67353 2.07410 2.66701 2.07188 2.67518 2.07189 2.67016 2.07167 2.67023 2.07058 2.67509 2.07081 2.07118 2.07035 1.93254 2.11114 2.11315 2.05881 2.10693 2.11277 2.06293 1.97543 1.90087 1.89665 1.90275 1.90835 1.87733 2.01172 1.91598 1.88657 1.89422 1.89767 1.85097 2.03498 2.11961 2.12828 2.10348 2.11043 2.06927 2.10569 2.10761 2.06948 2.11819 2.07101 2.09395 2.11205 2.07577 2.09532 2.08585 2.09935 2.09799 2.10636 2.07731 2.09950 2.11003 2.08423 2.08892 2.10910 2.08469 2.08935 2.10612 2.08077 2.09626 2.09990 2.09049 2.09279 2.09599 2.09219 2.09500 2.09520 2.09144 2.09654 2.09952 2.09010 2.09357 2.08480 2.09953 2.09885 2.08692 2.09806 2.09820 2.87523 -0.29264 -1.70547 2.45835 0.41803 1.42116 -0.69822 -2.73853 -0.02376 -3.13894 3.13234 0.01717 -3.12596 0.00692 0.00109 3.13398 0.96659 -1.17838 3.09326 -2.21175 1.92647 -0.08507 -0.03461 3.07930 -3.14049 -0.02658 -3.08778 0.04351 0.01798 -3.13392 1.16696 -1.97346 -2.99791 0.14485 -0.94995 2.19280 -2.37107 0.80179 -0.21457 2.95830 1.79143 -1.31889 -3.13875 0.00922 0.00170 -3.13351 3.13732 -0.00814 -0.00313 3.13460 -3.10507 0.02667 0.00592 3.13766 3.10436 -0.04594 -0.00660 3.12629 -0.00924 3.13486 3.14118 0.00209 -0.00062 3.13847 -3.13179 0.00730 0.00121 -3.13702 3.13635 -0.00189 0.00164 3.14049 -3.13608 0.00278 -0.00152 -3.14136 -3.13323 0.01011 0.00289 -3.14073 -3.12992 0.00964 -0.00273 -3.14129 3.13550 -0.00306 0.00132 3.13988 -3.13753 0.00103 -0.00231 -3.14044 3.13752 -0.00060 0.00163 3.13975 -3.13792 0.00020 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00009 -0.00007 -0.00001 -0.00016 -0.00009 0.00005 0.00011 0.00008 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00004 0.00004 0.00000 -0.00002 -0.00004 0.00006 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0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00046 0.00050 0.00027 0.00033 0.00031 0.00029 0.00034 0.00032 -0.00001 -0.00006 -0.00002 -0.00007 0.00001 0.00003 0.00003 0.00004 -0.00035 -0.00038 -0.00035 -0.00040 -0.00043 -0.00040 -0.00007 -0.00003 -0.00003 0.00002 0.00012 0.00000 0.00007 -0.00005 0.00014 0.00019 0.00009 0.00014 0.00011 0.00015 0.00029 0.00026 0.00034 0.00031 0.00030 0.00027 0.00011 0.00016 0.00006 0.00011 -0.00009 0.00000 -0.00004 0.00005 -0.00005 -0.00014 -0.00002 -0.00011 0.00011 -0.00003 0.00008 -0.00006 0.00006 0.00006 0.00005 0.00004 -0.00011 -0.00011 0.00001 0.00001 -0.00003 0.00008 -0.00008 0.00002 -0.00001 0.00003 -0.00009 -0.00006 -0.00008 -0.00002 0.00001 0.00007 -0.00003 -0.00011 0.00011 0.00004 -0.00002 0.00008 -0.00013 -0.00002 0.00004 -0.00006 0.00000 -0.00010 0.00012 0.00006 0.00006 0.00000 -0.00007 -0.00001 0.00001 0.00007 -0.00003 -0.00001 0.00008 0.00004 -0.00002 0.00003 -0.00004 0.00005 0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00011 -0.00009 -0.00002 -0.00018 -0.00012 0.00007 0.00009 0.00010 0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00005 -0.00007 -0.00005 0.00003 0.00001 -0.00001 -0.00006 0.00007 0.00005 -0.00004 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00016 0.00021 -0.00004 -0.00001 0.00005 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00061 0.00062 0.00225 0.00233 0.00232 0.00218 0.00226 0.00224 -0.00020 -0.00021 -0.00013 -0.00014 0.00018 0.00018 0.00011 0.00011 -0.00073 -0.00074 -0.00067 -0.00072 -0.00073 -0.00066 0.00005 0.00006 0.00004 0.00005 0.00007 0.00007 0.00008 0.00009 0.00367 0.00399 0.00347 0.00379 0.00362 0.00394 -0.00023 -0.00027 -0.00019 -0.00023 -0.00025 -0.00030 0.00036 0.00021 0.00005 -0.00011 -0.00033 -0.00035 -0.00002 -0.00003 -0.00007 -0.00009 -0.00003 -0.00004 0.00012 0.00002 0.00007 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00011 -0.00008 -0.00012 -0.00009 -0.00005 -0.00002 0.00010 0.00014 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00006 -0.00008 0.00004 0.00002 0.00002 0.00013 -0.00001 0.00009 0.00001 -0.00010 0.00003 -0.00007 0.00005 0.00004 0.00006 0.00006 0.00000 0.00000 0.00002 0.00002 2.66754 1.87879 2.88652 2.68144 2.67402 2.88319 2.69217 2.67269 2.89320 2.08983 2.08648 2.89809 2.09641 2.09177 2.68380 2.67831 2.68305 2.68499 2.66802 2.07256 2.66891 2.07324 2.06921 2.66785 2.07137 2.67372 2.07397 2.67354 2.07410 2.66700 2.07188 2.67517 2.07189 2.67016 2.07167 2.67023 2.07058 2.67509 2.07081 2.07118 2.07034 1.93254 2.11118 2.11311 2.05881 2.10704 2.11268 2.06290 1.97525 1.90075 1.89672 1.90284 1.90845 1.87736 2.01172 1.91602 1.88656 1.89420 1.89773 1.85089 2.03493 2.11965 2.12829 2.10347 2.11037 2.06934 2.10573 2.10756 2.06948 2.11819 2.07104 2.09392 2.11206 2.07577 2.09531 2.08584 2.09935 2.09798 2.10632 2.07715 2.09970 2.10999 2.08421 2.08897 2.10909 2.08472 2.08933 2.10613 2.08081 2.09621 2.09988 2.09052 2.09278 2.09597 2.09223 2.09498 2.09521 2.09145 2.09652 2.09952 2.09010 2.09357 2.08486 2.09951 2.09882 2.08692 2.09804 2.09822 2.87584 -0.29202 -1.70322 2.46068 0.42035 1.42333 -0.69596 -2.73629 -0.02397 -3.13915 3.13221 0.01703 -3.12579 0.00710 0.00120 3.13409 0.96586 -1.17912 3.09259 -2.21247 1.92574 -0.08573 -0.03456 3.07935 -3.14045 -0.02654 -3.08771 0.04358 0.01806 -3.13383 1.17063 -1.96948 -2.99444 0.14864 -0.94634 2.19674 -2.37130 0.80152 -0.21476 2.95807 1.79117 -1.31919 -3.13839 0.00943 0.00175 -3.13362 3.13699 -0.00849 -0.00314 3.13457 -3.10514 0.02659 0.00589 3.13762 3.10447 -0.04592 -0.00653 3.12627 -0.00922 3.13484 3.14119 0.00207 -0.00073 3.13839 -3.13191 0.00721 0.00116 -3.13704 3.13645 -0.00175 0.00163 3.14045 -3.13607 0.00275 -0.00155 -3.14140 -3.13325 0.01008 0.00284 -3.14081 -3.12988 0.00966 -0.00271 -3.14116 3.13549 -0.00297 0.00133 3.13978 -3.13749 0.00096 -0.00227 -3.14039 3.13759 -0.00054 0.00163 3.13975 -3.13790 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.019412 0.003760 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.667758e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 33 4 6 9 5 6 10 7 22 23 8 24 25 12 13 14 15 11 26 11 27 28 16 29 17 30 18 31 19 32 20 34 20 35 21 36 21 37 38 39 1.4116 0.9942 1.5274 1.4189 1.415 1.5257 1.4247 1.4143 1.531 1.1059 1.1041 1.5336 1.1094 1.1069 1.4202 1.4173 1.4198 1.4208 1.4118 1.0968 1.4123 1.0971 1.095 1.4118 1.0961 1.4149 1.0975 1.4148 1.0976 1.4113 1.0964 1.4156 1.0964 1.413 1.0963 1.413 1.0957 1.4156 1.0958 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 6 5 5 6 2 2 2 7 7 22 3 3 3 8 8 24 1 1 2 4 4 12 5 5 14 2 2 11 3 3 11 9 9 10 7 7 16 7 7 17 8 8 18 8 8 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 6 9 9 6 10 10 7 22 23 22 23 23 8 24 25 24 25 25 2 3 3 12 13 13 14 15 15 11 26 26 11 27 27 10 28 28 16 29 29 17 30 30 18 31 31 19 32 32 20 34 34 20 35 35 21 36 36 21 37 37 17 38 38 19 39 39 110.7262 120.9594 121.0744 117.9609 120.7181 121.0527 118.197 113.1837 108.9118 108.6698 109.0194 109.3402 107.5631 115.2629 109.7774 108.0926 108.5309 108.7287 106.0527 116.5958 121.4449 121.9416 120.5207 120.9187 118.5606 120.6471 120.757 118.5723 121.3634 118.6603 119.9744 121.0114 118.9331 120.0529 119.5102 120.2839 120.2057 120.6858 119.021 120.2922 120.8961 119.4173 119.6862 120.8428 119.4439 119.7109 120.672 119.2195 120.1066 120.3153 119.7762 119.9083 120.0916 119.8734 120.0348 120.0463 119.8309 120.1227 120.2936 119.7537 119.9526 119.4503 120.2945 120.255 119.5719 120.21 120.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 6 6 6 9 9 9 4 4 9 9 4 4 6 6 6 6 6 10 10 10 5 5 10 10 5 5 6 6 2 2 22 22 23 23 3 3 24 24 25 25 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 2 2 26 26 3 3 27 27 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 4 4 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 2 3 7 22 23 7 22 23 1 3 1 3 11 26 11 26 8 24 25 8 24 25 1 2 1 2 11 27 11 27 12 13 12 13 12 13 14 15 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 10 28 10 28 9 28 9 28 20 34 20 34 20 35 20 35 21 36 21 36 21 37 21 37 17 38 17 38 16 38 16 38 19 39 19 39 18 39 18 164.7386 -16.7669 -97.7159 140.853 23.9515 81.4263 -40.0048 -156.9062 -1.3616 -179.8481 179.4701 0.9837 -179.1045 0.3966 0.0627 179.5638 55.3815 -67.5162 177.2309 -126.7237 110.3786 -4.8743 -1.983 176.4307 -179.9367 -1.523 -176.9165 2.4931 1.03 -179.5604 66.862 -113.0712 -171.7675 8.2993 -54.4284 125.6384 -135.8525 45.9394 -12.2939 169.498 102.6412 -75.5669 -179.8371 0.5283 0.0977 -179.537 179.7552 -0.4664 -0.1793 179.5991 -177.9075 1.5283 0.3391 179.7749 177.8665 -2.6321 -0.3781 179.1233 -0.5292 179.6143 179.9762 0.1196 -0.0356 179.8211 -179.4386 0.418 0.0695 -179.7382 179.6995 -0.1082 0.0938 179.9368 -179.684 0.1591 -0.0868 -179.9864 -179.5211 0.5793 0.1658 -179.9507 -179.3312 0.5523 -0.1567 -179.9829 179.6508 -0.1754 0.0757 179.902 -179.767 0.0592 -0.1325 -179.9337 179.7668 -0.0344 0.0934 179.8946 -179.7898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-0.04366 0.21654 1.17439 0.81412 0.75637 0.50773 0.93471 0.90659 0.77951 0.15629 -0.02669 0.21534 1.17439 0.81409 0.75604 0.51575 0.92018 0.92395 0.77683 0.02212 0.12983 0.20516 1.17438 0.81415 0.75446 0.52107 0.86866 0.93555 0.81942 0.08786 0.10448 0.17053 1.17438 0.81415 0.75517 0.52298 0.91351 0.92177 0.78705 0.01766 0.11668 0.22862 0.51182 0.27235 0.50437 0.24991 0.51497 0.29368 0.50909 0.24259 0.51923 0.24206 0.51897 0.24033 0.51968 0.25598 0.51570 0.21513 0.52114 0.24738 0.52063 0.24306 0.51911 0.22753 0.47879 0.17139 0.52059 0.25488 0.52035 0.25434 0.51968 0.25036 0.51916 0.24938 0.52041 0.25069 0.51950 0.24679 2.0175 -0.2177 -0.0955 2.0315 -111.7673 -115.8556 -122.5783 0.1666 -5.4244 -0.1173 4.9665 0.8781 -5.8446 0.1666 -5.4244 -0.1173 39.3896 42.9820 -6.7150 -0.3203 -17.2659 41.7189 3.9486 -11.6143 18.4727 6.6960 -6414.0504 -2188.5157 -705.4374 27.2905 -124.1269 -11.0656 0.5355 -89.1245 -31.5070 -1384.8455 -1291.6061 -475.9149 89.3581 -5.6555 -4.5717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:20,21,16,17,18,19,11,12,13,14,15,9,10,4,5,7,8,2,3,6,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:39OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s2;s3;s9s10;s7;s7;s8;s8;s12;s13;s14;s15;s16s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408217 0.000000 2.473978 2.486360 0.000000 2.837235 1.527440 3.885415 0.000000 2.942694 3.879819 1.525701 5.126287 0.000000 1.411618 1.418938 1.424654 2.564440 2.564763 0.000000 3.632635 2.553080 4.728274 1.530983 5.931125 3.478683 0.000000 3.017852 4.516692 2.583967 5.525563 1.533613 3.154312 6.030876 0.000000 3.698436 1.415043 2.836499 2.562543 4.361133 2.428697 3.335209 5.228752 0.000000 3.743178 2.844113 1.414299 4.371507 2.560098 2.435973 5.162521 3.723956 2.439763 0.000000 4.226365 2.464798 2.460327 3.866792 3.861623 2.815556 4.599492 4.921104 1.411842 1.412349 0.000000 3.491337 3.203286 4.789746 2.563073 5.748122 3.630271 1.420206 5.489966 4.126042 5.424868 5.156161 0.000000 5.027794 3.601473 5.903048 2.565629 7.205587 4.739902 1.417291 7.368583 3.972308 6.101186 5.275263 2.439330 0.000000 3.553509 5.524878 3.778078 6.327987 2.566658 4.128506 6.862540 1.419812 6.409095 5.013074 6.208973 6.234123 8.255360 0.000000 3.534083 4.674103 3.086652 5.627522 2.568930 3.533258 5.782487 1.420829 5.286718 3.977876 5.005590 5.029383 7.029674 2.442182 0.000000 4.807533 4.506400 5.983278 3.864132 6.884665 4.944625 2.460984 6.455232 5.235680 6.522705 6.203202 1.411755 2.818424 7.176985 5.750408 0.000000 6.021360 4.801216 6.910387 3.869876 8.144997 5.812356 2.463725 8.117384 5.117899 7.097973 6.304792 2.822986 1.414874 8.993013 7.566002 2.442854 0.000000 4.418847 6.480338 4.960793 7.115901 3.871205 5.157702 7.410363 2.465179 7.433286 6.178156 7.315415 6.547126 8.783394 1.414770 2.824882 7.276414 9.344015 0.000000 4.400305 5.768346 4.452129 6.497893 3.868290 4.690851 6.420280 2.460978 6.486238 5.367421 6.321390 5.409965 7.640108 2.820030 1.411319 5.871913 7.977545 2.444361 0.000000 5.935435 5.174503 6.949127 4.382061 8.008920 5.901845 2.851086 7.721967 5.662685 7.287179 6.718294 2.452479 2.450131 8.520955 7.007424 1.415643 1.412989 8.674744 7.191495 0.000000 4.789239 6.589707 5.237310 7.195973 4.383329 5.397173 7.212719 2.850190 7.470669 6.329303 7.367341 6.172576 8.503487 2.449514 2.451797 6.667595 8.873366 1.413025 1.415599 8.052100 0.000000 3.770432 2.156630 4.579163 1.105896 5.893348 3.375219 2.161121 6.467021 2.732340 4.849026 4.108156 3.456536 2.630217 7.277442 6.637895 4.619183 4.041544 8.137833 7.568339 4.858199 8.273427 0.000000 2.387572 2.152185 4.067236 1.104124 5.065778 2.657969 2.163941 5.349487 3.422585 4.840349 4.596386 2.820041 3.306044 5.923858 5.619500 4.165112 4.512898 6.670704 6.399497 4.861221 6.890889 1.782978 0.000000 3.032096 4.229809 2.168841 5.350064 1.109367 2.919341 6.346419 2.159650 4.822369 3.218509 4.432663 6.264354 7.650179 2.626683 3.456795 7.492899 8.688949 4.037842 4.617603 8.624424 4.853926 6.033215 5.114681 0.000000 4.021726 4.631372 2.145219 5.998694 1.106914 3.453531 6.777232 2.160409 4.827030 2.605646 4.016128 6.615476 7.980435 3.158806 2.965340 7.686282 8.891827 4.392424 4.250802 8.764974 4.835059 6.703805 6.050286 1.770613 0.000000 4.571893 2.166538 3.933248 2.751289 5.457752 3.420855 3.328863 6.296064 1.096751 3.435176 2.177935 4.363126 3.564863 7.466344 6.275827 5.335725 4.707187 8.450253 7.415244 5.485770 8.431583 2.558364 3.760817 5.893943 5.903298 0.000000 4.635917 3.941214 2.169154 5.468613 2.754430 3.429961 6.225508 3.957947 3.435945 1.097111 2.179532 6.416202 7.136381 5.230517 4.222890 7.448632 8.079910 6.403723 5.605861 8.223473 6.564404 5.925373 5.915680 3.428155 2.333886 4.344619 0.000000 5.321236 3.454225 3.450395 4.741363 4.737812 3.910522 5.378547 5.835034 2.179784 2.179405 1.094979 6.003607 5.844407 7.155617 5.848922 6.939887 6.804194 8.261877 7.155201 7.304780 8.265452 4.825546 5.556265 5.317973 4.696812 2.511979 2.512683 0.000000 2.669565 3.095764 4.196846 2.753189 4.941610 3.077517 2.174616 4.535691 4.214680 5.060611 5.078113 1.096139 3.430629 5.182462 4.149647 2.180757 3.919106 5.469818 4.500853 3.446847 5.162333 3.809276 2.719703 5.427616 5.863272 4.703396 6.010781 6.031794 0.000000 5.519432 3.802156 6.232859 2.766204 7.620109 5.103702 2.177436 7.974297 3.950072 6.287815 5.296705 3.435084 1.097502 8.888511 7.755970 3.915909 2.178177 9.536237 8.487668 3.441966 9.355126 2.370735 3.570261 7.989818 8.359566 3.304025 7.318110 5.752049 4.337873 0.000000 3.789623 5.816534 4.056489 6.602375 2.765274 4.412691 7.333534 2.180045 6.713431 5.295586 6.509004 6.854489 8.739329 1.097569 3.437952 7.907294 9.591847 2.178405 3.917578 9.227330 3.441750 7.462639 6.099465 2.367733 3.337192 7.774236 5.486901 7.454645 5.813520 9.281541 0.000000 3.740142 4.271804 2.819447 5.337886 2.764488 3.353657 5.410898 2.177550 4.645931 3.381855 4.274987 4.760556 6.542845 3.435126 1.096394 5.434213 7.051394 3.921230 2.178588 6.566156 3.445238 6.295340 5.544743 3.814687 3.006712 5.583381 3.626283 5.026820 4.061257 7.235568 4.343057 0.000000 0.994216 3.241112 2.541872 3.804727 2.474226 1.993616 4.461842 2.198951 4.409691 3.935608 4.694699 4.082774 5.871851 2.571869 2.874389 5.276963 6.761487 3.441772 3.670423 6.515814 3.912937 4.758113 3.352715 2.569737 3.567610 5.363594 4.660815 5.774811 3.110952 6.435103 2.878474 3.334404 0.000000 5.149072 5.237441 6.358711 4.737466 7.063273 5.429461 3.451042 6.403739 6.018462 6.992404 6.849233 2.175430 3.914803 7.018999 5.565470 1.096397 3.437394 6.910995 5.426948 2.180351 6.153869 5.586656 4.908525 7.710492 7.844922 6.236495 7.844438 7.609913 2.509149 5.012283 7.832913 5.352274 5.431916 0.000000 7.062152 5.681967 7.852544 4.743740 9.140561 6.786415 3.453106 9.168946 5.832546 7.924047 7.009370 3.919251 2.179189 10.073730 8.600186 3.438567 1.096282 10.434447 9.017576 2.179228 9.941924 4.721039 5.426317 9.687176 9.851548 5.256557 8.884032 7.385593 5.015361 2.504457 10.666036 8.033898 7.827888 4.346453 0.000000 5.148425 7.351945 5.891916 7.888492 4.743609 6.027217 8.215492 3.454103 8.371636 7.147766 8.294563 7.344962 9.599575 2.178161 3.920571 8.058504 10.160419 1.095705 3.439689 9.469547 2.179727 8.890592 7.330872 4.716340 5.256711 9.384069 7.365771 9.257954 6.254269 10.349592 2.503822 5.016905 4.182740 7.653083 11.255170 0.000000 5.122233 6.210983 5.121463 6.877440 4.741881 5.308414 6.570220 3.450485 6.832437 5.872032 6.688473 5.457329 7.667402 3.915847 2.174325 5.666250 7.820708 3.438246 1.095827 6.916099 2.180317 7.948376 6.889703 5.585226 5.047927 7.674890 6.103408 7.444144 4.684701 8.575645 5.013400 2.505130 4.517086 5.099705 8.814221 4.347068 0.000000 6.929814 6.236215 7.911201 5.478079 8.922038 6.920678 3.947105 8.537714 6.666884 8.222027 7.660676 3.446142 3.444768 9.313130 7.710427 2.184186 2.181371 9.348140 7.750816 1.096019 8.607036 5.933555 5.936300 9.582015 9.645096 6.460214 9.113426 8.190605 4.353531 4.348311 10.075702 7.263590 7.446180 2.515206 2.513935 10.124923 7.344954 0.000000 5.707301 7.522582 6.302829 8.016503 5.478861 6.389070 7.896201 3.945769 8.430146 7.378667 8.375317 6.743255 9.140012 3.443586 3.444579 7.059414 9.379605 2.180558 2.182960 8.434540 1.095580 9.110324 7.684636 5.928758 5.907016 9.353661 7.612556 9.262944 5.770561 10.050994 4.347613 4.350373 4.864166 6.400909 10.431691 2.514173 2.514120 8.879117 0.000000 0.4521277 0.2018026 0.1578916 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11703 LenP2D= 37484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.96D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -846.662147997698 -846.785263423126 -0.123115425428 -846.980274080158 -0.195010657032 -846.985301061544 -0.005026981386 -846.999678334978 -0.014377273434 -847.000389961799 -0.000711626821 -847.000412759750 -0.000022797952 -847.000423124366 -0.000010364615 -847.000418447436 0.000004676930 -847.000418811025 -0.000000363590 -847.000419140635 -0.000000329610 -847.000419352358 -0.000000211723 -847.000419380934 -0.000000028575 -847.000419382027 -0.000000001093 -847.000419382130 -0.000000000103 -847.000419382092 0.000000000038 -847.000419382 16 8.434383345485e+02 -5.001244069181e+03 1.794701491267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.93744924e-01 -8.56570459e-02 -3.75887405e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006597347 0.013246264 -0.023981754 0.002684251 -0.004753229 -0.002540557 -0.001756046 -0.002945289 -0.003323983 -0.005968213 -0.008371819 -0.017367400 0.004385927 -0.008538998 -0.008386163 -0.003813114 -0.006765687 0.010914119 -0.002087395 -0.007360362 -0.004823581 0.003105340 -0.006147372 -0.003867478 -0.003940562 -0.001594787 0.003109027 0.004436585 -0.001679656 0.002977183 -0.000005888 -0.004822384 0.011449669 0.006794587 0.001407463 -0.003792636 -0.001954675 -0.001774009 0.001457514 0.002406230 -0.001993021 -0.000062938 -0.006137640 0.000492863 -0.001458534 0.004219934 0.008282469 -0.001874870 -0.008477019 0.000287612 0.006893529 0.010676543 0.000501809 0.003009944 -0.006490443 0.008274501 0.000791194 -0.003508381 0.008865360 0.003089952 0.004320376 0.008233270 0.003633691 0.001097929 0.002558682 0.003781890 0.000968537 0.000555184 0.006769826 0.003210789 -0.002003180 0.000771911 -0.001325535 0.004665025 0.000051401 -0.004181152 -0.001248942 0.001030816 0.004316905 -0.001071355 0.001451546 0.000180360 -0.002479305 0.004348393 0.001003851 -0.000466111 -0.002148286 -0.002499269 -0.005998584 0.000734196 0.002541163 -0.005513430 -0.001285982 -0.003918924 -0.000026909 -0.000203514 -0.006813478 -0.001032160 0.001110040 0.002244194 0.004811669 -0.001515523 -0.004464126 0.000486423 0.003155945 0.004803209 0.000355154 0.001419674 -0.002528795 0.003853659 0.000611360 -0.002405613 0.005211589 0.001939453 0.002282212 0.004497594 0.002130925 0.023981754 0.005250583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.014186485011 -847.014240719094 -0.000054234082 -847.014244146576 -0.000003427482 -847.014243346322 0.000000800254 -847.014244746910 -0.000001400589 -847.014244813396 -0.000000066485 -847.014244846130 -0.000000032734 -847.014244847765 -0.000000001635 -847.014244847906 -0.000000000141 -847.014244847929 -0.000000000023 -847.014244848 10 8.425087149810e+02 -4.982511107031e+03 1.785892941070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782205 -9.958468 -9.929184 -9.918422 -9.917931 -9.917383 -9.917061 -9.916745 -9.914394 -9.913802 -9.908273 -9.905665 -9.902439 -9.898914 -9.897004 -9.896972 -9.895977 -9.895579 -9.894606 -9.893615 -9.890024 -0.960208 -0.791617 -0.776672 -0.764996 -0.727809 -0.702545 -0.685281 -0.673554 -0.664491 -0.661911 -0.622840 -0.605720 -0.557949 -0.552177 -0.536256 -0.535053 -0.531362 -0.507405 -0.483080 -0.465093 -0.449588 -0.434442 -0.425600 -0.418336 -0.407958 -0.397980 -0.393062 -0.384331 -0.382143 -0.376155 -0.373678 -0.363959 -0.361589 -0.357660 -0.342349 -0.331371 -0.328840 -0.323737 -0.314827 -0.310256 -0.307859 -0.300511 -0.293547 -0.286152 -0.284710 -0.278730 -0.238337 -0.232121 -0.216194 -0.215176 -0.204894 -0.189929 -0.052825 -0.051507 -0.034619 -0.030284 -0.024527 -0.017705 0.053298 0.077253 0.087599 0.092718 0.102557 0.104175 0.106143 0.119272 0.123491 0.124824 0.126192 0.133666 0.138282 0.142039 0.146584 0.148670 0.153789 0.156180 0.157980 0.166269 0.168348 0.172663 0.181981 0.185782 0.195907 0.207565 0.213713 0.226831 0.227408 0.233425 0.237800 0.246442 0.250980 0.258536 0.260851 0.270019 0.278464 0.285104 0.286349 0.298042 0.300466 0.307076 0.312685 0.319203 0.330834 0.334737 0.339247 0.345884 0.349225 0.350973 0.354561 0.357502 0.362988 0.368193 0.370345 0.374086 0.379253 0.382623 0.390766 0.391842 0.396416 0.399448 0.402023 0.407125 0.412453 0.419004 0.421604 0.422212 0.429680 0.431123 0.438153 0.447094 0.454569 0.461030 0.470991 0.478339 0.487634 0.493610 0.505079 0.521794 0.530386 0.536140 0.552530 0.557296 0.564448 0.578139 0.590480 0.605088 0.615564 0.621877 0.626946 0.631240 0.639759 0.653499 0.654544 0.670546 0.682686 0.691792 0.701436 0.721658 0.723413 0.735417 0.766494 0.780717 0.797156 0.818053 0.845764 0.878626 0.889706 0.904705 0.908608 0.914709 0.920031 0.931735 0.946726 0.959153 0.974251 0.991723 0.993991 1.002205 1.025775 1.032606 1.063039 1.067900 1.086780 1.115057 1.132432 1.137081 1.145506 1.154135 1.170874 1.181322 1.193620 1.209255 1.223310 1.255448 1.278831 1.287926 1.340235 1.367294 1.387981 1.435353 1.459882 1.483370 1.513943 1.777636 22.276801 22.348199 22.386947 22.537547 22.545041 22.552199 22.565806 22.573627 22.607769 22.630708 22.651315 22.667083 22.677121 22.683577 22.691930 22.705392 22.716103 22.764924 22.784805 22.806481 41.557141 29.116387 15.954752 15.955334 15.955673 15.954893 15.955791 15.955747 15.956193 15.954531 15.954500 15.954374 15.955932 15.954786 15.954666 15.956026 15.955739 15.955830 15.956378 15.955101 15.955738 15.954554 2.557440 1.484554 1.523737 1.491808 1.481537 1.529749 1.604041 1.654647 1.673339 1.629939 1.579368 1.559179 1.449771 1.551194 1.444015 1.556446 1.462931 1.436320 1.358355 1.188065 1.017881 1.205912 1.298094 1.344761 1.299649 1.310443 1.329352 1.193427 1.294912 1.272742 1.168662 1.273278 1.207156 1.257881 1.468017 1.274754 1.352572 1.272132 1.372268 1.393673 1.279797 1.438627 1.455481 1.511796 1.380671 1.567355 1.140070 1.239257 1.192361 1.136387 1.237075 1.628555 1.385166 1.385161 1.421846 1.430590 1.460121 1.519374 1.609435 1.533789 1.387103 1.376904 1.234964 1.253667 1.465724 1.307405 1.367548 1.168617 1.168233 1.188663 1.135250 1.231101 1.201077 1.266512 1.328228 1.341022 1.289220 1.279738 1.279502 1.346469 1.860203 1.268921 1.249630 1.029207 1.518973 1.103233 1.052690 1.120211 1.185758 1.105007 1.184481 1.321084 1.156038 1.253968 1.255734 1.416409 1.289557 1.255492 1.351776 1.448845 2.091376 1.586543 1.514182 1.654056 1.568102 1.817352 1.655045 1.712706 1.856029 1.870918 1.692227 1.805878 1.569593 1.719327 1.941723 1.718395 1.853165 1.760659 1.753086 1.785469 1.746805 1.763323 1.851683 1.799759 1.882442 1.778479 1.988803 2.145571 1.697122 2.004961 2.087605 1.895006 2.301594 1.902507 1.662231 1.921859 2.006989 2.016328 2.023680 2.260373 2.123379 2.007711 2.107293 2.123916 2.196545 2.460512 2.823611 2.797816 2.885896 2.348192 1.978879 2.278683 2.414600 2.263849 1.942488 2.226064 2.341107 2.829230 2.518356 2.412783 2.368592 2.286169 2.617353 2.341978 2.262600 2.693514 2.883524 2.945920 2.855655 2.890247 2.873102 2.959352 2.931757 2.918496 3.002726 2.989008 2.991494 2.943027 3.026838 3.013694 2.948836 2.926787 2.743642 2.675439 2.616778 2.851313 2.682474 2.898240 2.656287 2.752743 2.589574 2.912755 2.754798 2.768132 2.795505 2.761983 2.726835 2.739465 2.842622 2.839627 2.899359 2.919390 2.940562 5.195047 57.411111 57.406489 57.405199 57.410163 57.406325 57.410600 57.406403 57.408913 57.411258 57.399890 57.401539 57.395303 57.398485 57.396087 57.385365 57.390559 57.395867 57.381383 57.382037 57.385643 105.842962 8.425087149810D+02 PT8084.100S 2018-02-20T20:57:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.425497 0.383073 0.407225 -0.736840 -0.778105 -0.089266 0.498019 0.560594 -0.393525 -0.399754 -0.249547 -0.374500 -0.444645 -0.468669 -0.382621 -0.239587 -0.226075 -0.218372 -0.238343 -0.250554 -0.251967 0.215832 0.245716 0.191348 0.248319 0.238705 0.240693 0.224336 0.269167 0.231479 0.236308 0.253363 0.349819 0.224526 0.225314 0.229961 0.231459 0.228901 0.233709 0.00000 -9.91738 -9.91706 -9.91675 -9.91439 -9.91380 -9.90827 -9.90567 -9.90244 -9.89891 -9.89700 -9.89697 -9.89598 -9.89558 -9.89461 -9.89361 -9.89002 -0.96021 -0.79162 -0.77667 -0.76500 -0.72781 -0.70254 -0.68528 -0.67355 -0.66449 -0.66191 -0.62284 -0.60572 -0.55795 -0.55218 -0.53626 -0.53505 -0.53136 -0.50740 -0.48308 -0.46509 -0.44959 -0.43444 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|23 H 1S|2S|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 1.13227 0.85946 0.94285 0.90777 1.12248 1.18583 1.15275 0.30775 0.41416 0.41059 1.17436 0.81390 0.75192 0.41101 0.89093 0.83530 0.86518 -0.19964 0.10588 -0.01053 1.17433 0.81396 0.74611 0.38722 0.87832 0.84782 0.87651 -0.13999 0.08349 -0.05284 1.17420 0.81414 0.71575 0.76661 0.90207 0.88855 0.91030 0.17586 0.15656 0.20881 1.17421 0.81410 0.71518 0.73385 0.88017 0.87129 0.94282 0.13444 0.12307 0.32655 1.17443 0.81371 0.76386 0.41904 0.95313 0.79936 0.78180 0.07337 0.15708 0.11083 1.17444 0.81397 0.75876 0.38667 0.90337 0.88588 0.77603 -0.18828 -0.14812 0.13855 1.17442 0.81394 0.75145 0.42563 0.82118 0.89084 0.86430 0.08597 -0.11667 -0.09692 1.17439 0.81401 0.75176 0.55901 0.93570 0.81968 0.85567 0.19453 0.17251 0.10561 1.17439 0.81403 0.75044 0.56718 0.92935 0.82099 0.86248 0.14458 0.20066 0.17769 1.17438 0.81416 0.75075 0.52075 0.90871 0.83336 0.87450 -0.00805 0.21265 0.17076 1.17439 0.81402 0.75227 0.55850 0.93309 0.89657 0.78364 0.21601 0.02683 0.21643 1.17440 0.81406 0.75157 0.55424 0.90695 0.91368 0.78938 0.11609 0.19192 0.23115 1.17439 0.81405 0.74990 0.55286 0.81558 0.92083 0.87669 0.19186 0.13021 0.20881 1.17439 0.81401 0.75174 0.55544 0.82855 0.91242 0.87119 0.20649 0.02174 0.20490 1.17442 0.81413 0.75490 0.52333 0.90743 0.91710 0.77810 0.01336 0.13428 0.21429 1.17442 0.81415 0.75567 0.51579 0.92409 0.89776 0.78046 0.15552 -0.01499 0.21881 1.17442 0.81414 0.75566 0.52793 0.81851 0.90811 0.87530 0.20862 0.00135 0.13683 1.17442 0.81413 0.75572 0.53643 0.81065 0.91995 0.87185 0.15451 0.06411 0.12773 1.17442 0.81418 0.75425 0.53376 0.90445 0.91182 0.78724 0.02597 0.10919 0.23270 1.17442 0.81416 0.75528 0.54343 0.81153 0.93210 0.85774 0.15852 0.13439 0.06010 0.51295 0.27795 0.50788 0.23743 0.50958 0.25323 0.50967 0.25114 0.51600 0.24937 0.51657 0.24959 0.51617 0.26026 0.51433 0.22886 0.51689 0.25978 0.51567 0.24026 0.51341 0.23362 0.47438 0.15280 0.51667 0.26344 0.51661 0.26222 0.51562 0.25369 0.51550 0.25386 0.51639 0.25942 0.51537 0.25286 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.435917 0.361678 0.385069 -0.712839 -0.715681 -0.046606 0.498723 0.385872 -0.382869 -0.441794 -0.251963 -0.371734 -0.443428 -0.435183 -0.340872 -0.231351 -0.221683 -0.220872 -0.229494 -0.247968 -0.241668 0.209100 0.254688 0.237193 0.239190 0.234629 0.233848 0.223573 0.256811 0.223337 0.244062 0.252965 0.372820 0.219889 0.221177 0.230684 0.230645 0.224198 0.231771 0.00000 8.89424601e-01 1.06048472e-01 2.79262729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2607 0.2695 0.7098 2.3848 -110.8416 -114.4856 -123.5253 4.2630 -6.1775 -0.2472 5.4425 1.7986 -7.2412 4.2630 -6.1775 -0.2472 -28.1199 42.7446 4.7804 11.2563 -5.3572 -15.7419 20.9920 -7.9123 23.6815 -14.6940 -6122.6794 -2513.3544 -743.5862 43.9885 -192.8565 51.8204 108.3871 36.7139 100.0404 -1333.8596 -1176.0540 -517.7704 52.3324 -19.9262 20.8088 0 -847.0142448 7.206E-9 7.156E-6 4.0463902,1.3372296,-5.3836198,3.1694407,-4.5928434,-0.1838096 C01 [X(C20H18O1)] 0.8894246 0.1060485 0.2792627 @ -0.000004987 0.000005425 0.000023887 0.000002988 -0.000002743 0.000002035 -0.000010035 0.000018456 -0.000017435 -0.000009181 -0.000002411 -0.000006097 0.000006853 0.000005279 0.000010177 0.000021602 0.000005592 0.000002316 -0.000004871 0.000018388 0.000006203 0.000009193 -0.000003675 -0.000021849 -0.000007658 0.000001235 -0.000010752 -0.000007997 -0.000007969 0.000008031 0.000015019 -0.000001679 0.000000081 0.000015300 0.000009063 0.000004809 0.000000531 -0.000015112 -0.000005590 -0.000007061 -0.000007007 -0.000001385 -0.000003835 -0.000004099 0.000003188 -0.000002234 -0.000001871 0.000006477 -0.000001063 0.000008409 0.000002835 -0.000002067 0.000011639 -0.000000552 -0.000004635 -0.000000823 0.000000501 -0.000006687 -0.000018260 0.000004065 -0.000002396 0.000002374 0.000001332 0.000001537 -0.000003994 -0.000000149 -0.000000976 -0.000010391 -0.000003555 0.000007470 0.000001294 0.000003357 0.000003518 -0.000004026 -0.000002940 0.000003647 -0.000002184 0.000002092 0.000001481 0.000002675 0.000000276 0.000003416 -0.000001243 -0.000000456 -0.000008221 -0.000010551 -0.000005467 0.000004634 -0.000000370 0.000000606 0.000001593 0.000005766 0.000000168 -0.000001738 0.000005121 -0.000000023 -0.000001908 -0.000006111 -0.000007981 -0.000005070 -0.000000999 0.000001455 0.000000583 -0.000001095 0.000002662 -0.000001224 0.000004036 0.000001247 -0.000000388 0.000001996 -0.000001201 -0.000003067 -0.000001636 -0.000000400 -0.000002065 0.000001503 -0.000001969 256.21339999999987 AuxInfo=1/0/N:20,21,16,17,18,19,11,12,13,14,15,9,10,4,5,7,8,2,3,6,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:39OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s2;s3;s9s10;s7;s7;s8;s8;s12;s13;s14;s15;s16s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000259641 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,16,17,18,19,11,12,13,14,15,9,10,4,5,7,8,2,3,6,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:39OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s2;s3;s9s10;s7;s7;s8;s8;s12;s13;s14;s15;s16s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11737.inp" -scrdir="/scratch/" chk=000259641-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 000259641 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000162 0.000046 0.124550 0.027770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.323819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.0951943051 246 576 246 73 73 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 39 39 39 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 0 256.21339999999987 AuxInfo=1/0/N:20,21,16,17,18,19,11,12,13,14,15,9,10,4,5,7,8,2,3,6,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:39OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s2;s3;s9s10;s7;s7;s8;s8;s12;s13;s14;s15;s16s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408216 0.000000 2.473978 2.486360 0.000000 2.837235 1.527441 3.885416 0.000000 2.942694 3.879818 1.525701 5.126287 0.000000 1.411619 1.418937 1.424655 2.564440 2.564764 0.000000 3.632636 2.553081 4.728275 1.530984 5.931126 3.478684 0.000000 3.017852 4.516691 2.583967 5.525563 1.533614 3.154312 6.030877 0.000000 3.698435 1.415043 2.836499 2.562543 4.361133 2.428697 3.335210 5.228751 0.000000 3.743178 2.844113 1.414299 4.371507 2.560098 2.435974 5.162522 3.723956 2.439763 0.000000 4.226365 2.464797 2.460328 3.866791 3.861623 2.815556 4.599492 4.921104 1.411841 1.412349 0.000000 3.491337 3.203286 4.789746 2.563073 5.748122 3.630271 1.420207 5.489966 4.126042 5.424868 5.156161 0.000000 5.027794 3.601472 5.903048 2.565628 7.205586 4.739901 1.417290 7.368582 3.972307 6.101186 5.275262 2.439331 0.000000 3.553509 5.524877 3.778078 6.327987 2.566658 4.128507 6.862541 1.419813 6.409095 5.013074 6.208973 6.234123 8.255360 0.000000 3.534083 4.674103 3.086652 5.627522 2.568930 3.533259 5.782488 1.420829 5.286718 3.977876 5.005590 5.029383 7.029674 2.442183 0.000000 4.807533 4.506400 5.983278 3.864132 6.884665 4.944625 2.460984 6.455232 5.235679 6.522705 6.203201 1.411755 2.818425 7.176985 5.750408 0.000000 6.021361 4.801216 6.910388 3.869876 8.144997 5.812356 2.463724 8.117384 5.117898 7.097974 6.304792 2.822986 1.414874 8.993013 7.566002 2.442855 0.000000 4.418846 6.480337 4.960793 7.115900 3.871205 5.157702 7.410362 2.465178 7.433285 6.178156 7.315415 6.547125 8.783393 1.414770 2.824882 7.276413 9.344015 0.000000 4.400305 5.768346 4.452129 6.497893 3.868290 4.690851 6.420281 2.460978 6.486238 5.367420 6.321390 5.409965 7.640108 2.820030 1.411318 5.871913 7.977546 2.444360 0.000000 5.935434 5.174503 6.949127 4.382060 8.008920 5.901845 2.851085 7.721967 5.662684 7.287179 6.718293 2.452479 2.450130 8.520955 7.007423 1.415643 1.412989 8.674744 7.191495 0.000000 4.789238 6.589707 5.237310 7.195972 4.383330 5.397173 7.212719 2.850190 7.470669 6.329303 7.367341 6.172575 8.503487 2.449514 2.451797 6.667594 8.873366 1.413025 1.415599 8.052100 0.000000 3.770432 2.156631 4.579164 1.105896 5.893349 3.375219 2.161122 6.467022 2.732340 4.849026 4.108155 3.456537 2.630216 7.277443 6.637895 4.619184 4.041543 8.137832 7.568339 4.858198 8.273427 0.000000 2.387573 2.152184 4.067237 1.104124 5.065778 2.657969 2.163941 5.349487 3.422584 4.840349 4.596385 2.820041 3.306043 5.923859 5.619501 4.165112 4.512898 6.670704 6.399497 4.861220 6.890889 1.782978 0.000000 3.032096 4.229809 2.168841 5.350065 1.109367 2.919342 6.346420 2.159650 4.822370 3.218509 4.432663 6.264354 7.650179 2.626682 3.456796 7.492899 8.688949 4.037841 4.617603 8.624423 4.853926 6.033216 5.114681 0.000000 4.021725 4.631372 2.145218 5.998695 1.106913 3.453531 6.777233 2.160409 4.827030 2.605646 4.016128 6.615476 7.980435 3.158806 2.965340 7.686282 8.891828 4.392423 4.250801 8.764974 4.835059 6.703806 6.050287 1.770614 0.000000 4.571893 2.166538 3.933248 2.751289 5.457752 3.420855 3.328864 6.296064 1.096751 3.435176 2.177934 4.363126 3.564862 7.466344 6.275827 5.335725 4.707187 8.450252 7.415243 5.485769 8.431582 2.558363 3.760816 5.893943 5.903298 0.000000 4.635917 3.941214 2.169154 5.468614 2.754430 3.429961 6.225509 3.957948 3.435945 1.097111 2.179533 6.416202 7.136380 5.230517 4.222890 7.448633 8.079911 6.403723 5.605861 8.223473 6.564404 5.925374 5.915681 3.428156 2.333886 4.344619 0.000000 5.321236 3.454225 3.450395 4.741363 4.737812 3.910522 5.378547 5.835034 2.179785 2.179405 1.094979 6.003607 5.844406 7.155617 5.848922 6.939887 6.804194 8.261877 7.155201 7.304780 8.265452 4.825546 5.556265 5.317974 4.696812 2.511979 2.512683 0.000000 2.669566 3.095764 4.196847 2.753189 4.941611 3.077518 2.174616 4.535691 4.214680 5.060612 5.078113 1.096139 3.430629 5.182463 4.149647 2.180757 3.919106 5.469818 4.500854 3.446846 5.162333 3.809277 2.719704 5.427617 5.863273 4.703396 6.010782 6.031795 0.000000 5.519433 3.802156 6.232860 2.766204 7.620109 5.103702 2.177435 7.974297 3.950071 6.287816 5.296705 3.435084 1.097502 8.888511 7.755970 3.915909 2.178176 9.536236 8.487668 3.441965 9.355125 2.370735 3.570261 7.989818 8.359566 3.304025 7.318110 5.752049 4.337873 0.000000 3.789622 5.816534 4.056489 6.602375 2.765275 4.412691 7.333535 2.180045 6.713431 5.295587 6.509005 6.854489 8.739329 1.097569 3.437953 7.907294 9.591847 2.178405 3.917578 9.227330 3.441750 7.462640 6.099465 2.367733 3.337192 7.774236 5.486902 7.454646 5.813521 9.281541 0.000000 3.740142 4.271803 2.819447 5.337886 2.764488 3.353657 5.410898 2.177550 4.645931 3.381856 4.274987 4.760555 6.542844 3.435126 1.096393 5.434213 7.051394 3.921229 2.178587 6.566156 3.445238 6.295340 5.544743 3.814687 3.006712 5.583380 3.626283 5.026820 4.061257 7.235567 4.343057 0.000000 0.994216 3.241111 2.541873 3.804727 2.474227 1.993617 4.461843 2.198952 4.409691 3.935609 4.694700 4.082774 5.871851 2.571869 2.874390 5.276964 6.761488 3.441772 3.670424 6.515814 3.912936 4.758114 3.352716 2.569737 3.567611 5.363594 4.660816 5.774811 3.110953 6.435103 2.878474 3.334404 0.000000 5.149072 5.237441 6.358712 4.737466 7.063273 5.429462 3.451042 6.403739 6.018461 6.992404 6.849233 2.175430 3.914803 7.018999 5.565470 1.096397 3.437394 6.910994 5.426949 2.180351 6.153869 5.586656 4.908525 7.710493 7.844922 6.236495 7.844439 7.609913 2.509149 5.012283 7.832913 5.352274 5.431916 0.000000 7.062153 5.681968 7.852545 4.743740 9.140561 6.786415 3.453106 9.168946 5.832546 7.924047 7.009369 3.919252 2.179190 10.073730 8.600186 3.438567 1.096282 10.434447 9.017577 2.179228 9.941924 4.721038 5.426317 9.687176 9.851548 5.256557 8.884032 7.385593 5.015360 2.504457 10.666036 8.033898 7.827888 4.346453 0.000000 5.148425 7.351945 5.891916 7.888492 4.743610 6.027218 8.215493 3.454103 8.371636 7.147766 8.294563 7.344962 9.599575 2.178161 3.920571 8.058504 10.160420 1.095706 3.439690 9.469547 2.179727 8.890592 7.330872 4.716340 5.256711 9.384069 7.365772 9.257955 6.254269 10.349592 2.503823 5.016905 4.182740 7.653083 11.255170 0.000000 5.122233 6.210983 5.121463 6.877439 4.741881 5.308414 6.570220 3.450485 6.832437 5.872033 6.688474 5.457328 7.667401 3.915848 2.174325 5.666249 7.820708 3.438246 1.095827 6.916099 2.180317 7.948376 6.889703 5.585226 5.047927 7.674889 6.103408 7.444145 4.684701 8.575644 5.013401 2.505130 4.517086 5.099704 8.814221 4.347069 0.000000 6.929814 6.236215 7.911200 5.478079 8.922037 6.920678 3.947104 8.537713 6.666883 8.222027 7.660675 3.446142 3.444768 9.313130 7.710426 2.184185 2.181371 9.348139 7.750816 1.096019 8.607036 5.933554 5.936299 9.582014 9.645095 6.460214 9.113426 8.190604 4.353530 4.348310 10.075702 7.263590 7.446180 2.515206 2.513935 10.124923 7.344954 0.000000 5.707301 7.522582 6.302829 8.016503 5.478862 6.389070 7.896202 3.945769 8.430145 7.378667 8.375317 6.743255 9.140011 3.443586 3.444579 7.059414 9.379605 2.180559 2.182961 8.434540 1.095580 9.110324 7.684636 5.928758 5.907016 9.353661 7.612556 9.262944 5.770561 10.050994 4.347614 4.350373 4.864166 6.400909 10.431691 2.514174 2.514120 8.879117 0.000000 C20H18O 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 0 256.21339999999987 AuxInfo=1/0/N:20,21,16,17,18,19,11,12,13,14,15,9,10,4,5,7,8,2,3,6,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:39OC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s2;s3;s9s10;s7;s7;s8;s8;s12;s13;s14;s15;s16s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4521278 0.2018026 0.1578916 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= 13203 NPrTT= 67656 LenC2= 11703 LenP2D= 37484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.96D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -846.708398969199 -846.819606148066 -0.111207178867 -846.988133937367 -0.168527789301 -846.997899474229 -0.009765536862 -847.013267146333 -0.015367672104 -847.014194350458 -0.000927204125 -847.014219160981 -0.000024810523 -847.014228404961 -0.000009243980 -847.014231485161 -0.000003080199 -847.014231117158 0.000000368002 -847.014231828361 -0.000000711203 -847.014231879086 -0.000000050725 -847.014231895569 -0.000000016483 -847.014231896420 -0.000000000851 -847.014231896440 -0.000000000020 -847.014231896439 0.000000000002 -847.014231896 16 8.425087555566e+02 -4.982511251190e+03 1.785893069431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063787. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 4.24D+02 7.93D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 9.61D+01 1.47D+00. 117 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.79D-01 4.02D-02. 117 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 6.29D-05 5.52D-04. 81 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.78D-08 1.47D-05. 6 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.24D-12 9.63D-08. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.08D-15 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.820 -16.129 224.830 22.910 -0.250 153.304 430.514 -44.898 424.462 63.431 -5.900 316.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3767.500S 2018-02-20T21:13:42.000+01:00 -18.78221 -9.95846 -9.92919 -9.91842 -9.91793 -9.91738 -9.91706 -9.91675 -9.91439 -9.91380 -9.90826 -9.90567 -9.90244 -9.89891 -9.89700 -9.89697 -9.89597 -9.89558 -9.89461 -9.89362 -9.89002 -0.96021 -0.79162 -0.77668 -0.76500 -0.72781 -0.70255 -0.68528 -0.67355 -0.66449 -0.66191 -0.62284 -0.60572 -0.55795 -0.55217 -0.53625 -0.53505 -0.53136 -0.50740 -0.48308 -0.46509 -0.44959 -0.43444 -0.42560 -0.41834 -0.40796 -0.39798 -0.39306 -0.38433 -0.38214 -0.37616 -0.37368 -0.36396 -0.36159 -0.35766 -0.34235 -0.33137 -0.32884 -0.32374 -0.31483 -0.31026 -0.30785 -0.30051 -0.29355 -0.28615 -0.28471 -0.27873 -0.23833 -0.23212 -0.21619 -0.21518 -0.20489 -0.18992 -0.05282 -0.05151 -0.03462 -0.03028 -0.02452 -0.01770 0.05330 0.07725 0.08760 0.09272 0.10257 0.10418 0.10615 0.11928 0.12350 0.12482 0.12620 0.13367 0.13828 0.14205 0.14658 0.14867 0.15379 0.15617 0.15798 0.16628 0.16834 0.17266 0.18199 0.18578 0.19590 0.20757 0.21372 0.22684 0.22742 0.23342 0.23782 0.24652 0.25101 0.25857 0.26085 0.27003 0.27847 0.28513 0.28633 0.29809 0.30048 0.30708 0.31269 0.31920 0.33094 0.33475 0.33926 0.34588 0.34923 0.35099 0.35457 0.35750 0.36299 0.36822 0.37035 0.37408 0.37926 0.38262 0.39080 0.39181 0.39644 0.39949 0.40201 0.40712 0.41244 0.41903 0.42163 0.42224 0.42971 0.43114 0.43816 0.44708 0.45457 0.46104 0.47099 0.47833 0.48764 0.49362 0.50508 0.52178 0.53034 0.53615 0.55251 0.55730 0.56446 0.57814 0.59048 0.60506 0.61556 0.62188 0.62696 0.63122 0.63981 0.65351 0.65453 0.67055 0.68269 0.69177 0.70144 0.72167 0.72343 0.73543 0.76649 0.78071 0.79715 0.81808 0.84577 0.87861 0.88970 0.90471 0.90862 0.91472 0.92003 0.93173 0.94672 0.95915 0.97425 0.99172 0.99401 1.00223 1.02585 1.03262 1.06303 1.06792 1.08677 1.11505 1.13243 1.13715 1.14551 1.15415 1.17087 1.18133 1.19361 1.20928 1.22334 1.25546 1.27883 1.28791 1.34025 1.36734 1.38803 1.43537 1.45991 1.48337 1.51401 1.77763 22.27680 22.34820 22.38695 22.53755 22.54504 22.55220 22.56581 22.57363 22.60777 22.63071 22.65131 22.66708 22.67712 22.68358 22.69193 22.70540 22.71611 22.76492 22.78481 22.80649 41.55714 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.435932 0.361433 0.384927 -0.712621 -0.715718 -0.046415 0.498491 0.385761 -0.382685 -0.441786 -0.251917 -0.371446 -0.443466 -0.435253 -0.340691 -0.231468 -0.221641 -0.220755 -0.229569 -0.247941 -0.241697 0.209072 0.254698 0.237208 0.239188 0.234588 0.233868 0.223555 0.256670 0.223360 0.244109 0.252870 0.372847 0.219933 0.221156 0.230647 0.230658 0.224175 0.231789 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 O C C C C C C C C C C C C C C C C C C C C -0.063085 0.361433 0.384927 -0.248852 -0.239323 -0.046415 0.498491 0.385761 -0.148097 -0.207918 -0.028362 -0.114776 -0.220106 -0.191143 -0.087821 -0.011535 -0.000486 0.009892 0.001089 -0.023766 -0.009909 0.00000 8.83884984e-01 -6.67022248e-02 -3.07878879e-01 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