Gaussian 09 GINC-KIMIK2028 CBGUSER 000265821 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,15,16,11,12,7,8,13,14,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3;s2s4;s9;s10;;;s11s13;s12s14;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23466.inp" -scrdir="/scratch/" chk=000265821.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 000265821 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 7 9 8 10 9 10 6 7 27 28 8 29 30 31 32 33 34 11 12 15 35 16 36 15 17 19 16 18 20 37 38 21 39 22 40 23 41 24 42 25 43 26 44 25 45 26 46 47 48 1.4596 1.3799 1.4596 1.3799 1.2109 1.2109 1.5291 1.5268 1.1086 1.1119 1.5268 1.1118 1.1086 1.1042 1.1049 1.1049 1.1042 1.4742 1.4741 1.3408 1.0926 1.3408 1.0926 1.4704 1.4047 1.4068 1.4704 1.4047 1.4068 1.1004 1.1004 1.3975 1.0896 1.3975 1.0896 1.396 1.0896 1.396 1.0896 1.398 1.0893 1.398 1.0893 1.3995 1.0893 1.3995 1.0893 1.089 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 8 6 6 6 7 7 27 5 5 5 8 8 29 1 1 1 5 5 31 2 2 2 6 6 33 1 1 3 2 2 4 9 9 15 10 10 16 15 15 17 16 16 18 11 11 13 12 12 14 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 23 23 23 24 24 24 25 25 25 26 26 26 9 10 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 3 11 11 4 12 12 15 35 35 16 36 36 17 19 19 18 20 20 13 37 37 14 38 38 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 26 44 44 25 45 45 26 46 46 23 47 47 24 48 48 117.9845 117.9783 110.8766 110.726 110.6149 109.4938 109.1544 105.84 110.8764 110.6148 110.7248 109.1545 109.4927 105.8424 109.3631 108.9232 101.0024 112.5934 113.3978 110.8635 109.3607 101.0018 108.922 113.3978 112.5948 110.8659 121.7596 108.6351 129.6051 121.7561 108.6378 129.6059 120.7603 115.5036 123.7331 120.7607 115.5045 123.7318 121.3678 119.0817 119.5483 121.3685 119.0813 119.548 124.0041 120.4986 115.495 124.005 120.4973 115.4953 120.0752 120.0353 119.8872 120.0754 120.0354 119.8869 120.0752 120.054 119.8691 120.0754 120.0539 119.869 120.1872 119.8146 119.9982 120.1871 119.8147 119.9981 120.1732 119.8787 119.948 120.1731 119.8787 119.9481 119.9377 120.0652 119.9971 119.9377 120.0652 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 9 9 9 7 7 10 10 10 8 8 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 3 3 2 2 4 4 9 9 35 35 10 10 36 36 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 9 9 8 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 31 32 3 11 6 33 34 4 12 8 29 30 8 29 30 8 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 15 35 15 35 16 36 16 36 13 37 13 37 14 38 14 38 11 37 11 37 21 39 21 39 23 41 23 41 12 38 12 38 22 40 22 40 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22 48 77.3081 -46.1255 -162.8816 -0.2689 179.5771 77.3149 -162.8761 -46.118 -0.2573 179.5855 176.2823 55.0397 -61.9723 -61.9701 176.7873 59.7752 55.0397 -66.2029 176.7851 165.6673 -73.0972 53.7986 43.2006 164.4361 -68.668 -72.2338 49.0017 175.8975 165.6612 53.7947 -73.1056 -72.24 175.8936 48.9932 43.1968 -68.6696 164.43 179.1728 -1.4315 -0.9972 178.3985 179.1745 -1.4299 -0.999 178.3965 179.8523 0.4327 0.5081 -178.9115 179.8543 0.4346 0.5103 -178.9094 35.2775 -145.2765 -145.2592 34.1867 179.6783 0.2203 0.2175 -179.2405 179.9082 0.3739 -0.6186 179.8471 35.2621 -145.2919 -145.2746 34.1714 179.6786 0.2206 0.2177 -179.2402 179.9079 0.3735 -0.6188 179.8468 0.2347 -179.8132 179.6935 -0.3544 0.2346 -179.8132 179.6933 -0.3544 0.5689 -179.5603 -179.896 -0.0252 0.5689 -179.5603 -179.8958 -0.025 -0.288 179.8034 179.76 -0.1486 -0.2881 179.8033 179.7598 -0.1488 -0.1148 179.7938 -179.9855 -0.0768 -0.1147 179.794 -179.9854 -0.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 12565 LenP2D= 38709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.02D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00390 0.00412 0.00462 0.00904 0.00916 0.01086 0.01108 0.01157 0.01724 0.01748 0.01816 0.01957 0.02005 0.02012 0.02025 0.02050 0.02052 0.02064 0.02066 0.02074 0.02076 0.02101 0.02101 0.02105 0.02111 0.02113 0.02114 0.02118 0.02120 0.02122 0.02130 0.02231 0.02866 0.02892 0.03740 0.03751 0.04816 0.04911 0.04986 0.05109 0.05537 0.05605 0.05840 0.06154 0.08051 0.08062 0.11573 0.11605 0.11829 0.11993 0.13781 0.13914 0.14890 0.15813 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16013 0.16062 0.19397 0.21939 0.21951 0.22000 0.22000 0.22000 0.22000 0.22005 0.22020 0.22111 0.22180 0.23130 0.23469 0.23645 0.24517 0.25000 0.25000 0.25000 0.25005 0.25167 0.26161 0.28684 0.29446 0.29725 0.30641 0.32405 0.32490 0.32745 0.32815 0.33135 0.33141 0.33224 0.33320 0.33633 0.33657 0.33801 0.34517 0.34574 0.34857 0.34860 0.34868 0.34892 0.34892 0.34897 0.34898 0.34921 0.34931 0.35023 0.35249 0.35547 0.35687 0.37020 0.37849 0.41357 0.41383 0.41608 0.41643 0.44842 0.44983 0.45253 0.45323 0.45813 0.45901 0.46017 0.46179 0.48932 0.49131 0.57023 0.57256 0.86064 0.99516 RFO step: Lambda=-1.05073750D-07. 1 2 3 0.00297988 0.00000225 0.00000000 0.00000070 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.81472 2.66006 2.81475 2.66005 2.37846 2.37847 2.92378 2.90254 2.09324 2.09026 2.90254 2.09024 2.09325 2.08828 2.08438 2.08436 2.08829 2.78819 2.78819 2.58608 2.06781 2.58609 2.06780 2.77575 2.69524 2.69270 2.77575 2.69524 2.69270 2.07927 2.07927 2.66014 2.07008 2.66014 2.07008 2.66517 2.07285 2.66517 2.07284 2.67838 2.07041 2.67838 2.07041 2.67200 2.06994 2.67200 2.06994 2.07031 2.07031 2.02785 2.02779 1.93856 1.91954 1.92256 1.90019 1.90275 1.87908 1.93875 1.92255 1.91948 1.90269 1.90011 1.87908 1.93734 1.90142 1.81375 1.93501 1.94628 1.92624 1.93725 1.81375 1.90141 1.94633 1.93506 1.92624 2.14796 1.91639 2.21882 2.14794 1.91642 2.21880 2.10472 2.02728 2.15118 2.10470 2.02730 2.15118 2.14921 2.06916 2.06482 2.14922 2.06914 2.06482 2.22168 2.02852 2.03298 2.22170 2.02851 2.03298 2.10596 2.09328 2.08395 2.10595 2.09328 2.08395 2.11252 2.07777 2.09289 2.11252 2.07777 2.09289 2.10053 2.09141 2.09125 2.10053 2.09140 2.09125 2.09374 2.09337 2.09608 2.09374 2.09337 2.09608 2.08880 2.09627 2.09811 2.08881 2.09627 2.09811 1.50624 -0.62927 -2.68272 0.01058 -3.13753 1.50513 -2.68382 -0.63037 0.01183 -3.13793 -3.13199 1.04117 -1.02725 -1.02724 -3.13727 1.07750 1.04121 -1.06881 -3.13723 3.02529 -1.14202 1.01187 0.90914 3.02502 -1.10428 -1.13629 0.97959 3.13348 3.02507 1.01168 -1.14227 -1.13644 3.13335 0.97940 0.90892 -1.10447 3.02477 -3.13215 0.00650 0.00259 3.14124 -3.13179 0.00713 0.00122 3.14013 3.13989 -0.00129 0.00146 -3.13972 3.14018 -0.00120 0.00146 -3.13992 0.00298 -3.13903 -3.13898 0.00220 3.14120 -0.00042 -0.00003 3.14154 -3.14147 0.00046 -0.00022 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0.00004 -0.00001 0.00022 0.00023 0.00028 0.00029 0.00003 0.00006 -0.00004 0.00000 -0.00002 -0.00007 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00001 0.00003 0.00005 -0.00003 0.00000 0.00002 0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00005 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00013 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 0.00003 0.00000 0.00003 0.00000 -0.00008 0.00001 0.00003 -0.00008 0.00001 0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00010 0.00011 -0.00012 0.00004 -0.00001 -0.00006 0.00004 0.00012 0.00003 -0.00012 -0.00006 -0.00001 0.00004 0.00009 0.00000 -0.00012 -0.00008 0.00007 0.00005 0.00008 -0.00012 -0.00001 0.00007 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-0.00017 -0.00019 -0.00006 -0.00008 0.00110 0.00104 0.00121 0.00115 0.00018 0.00031 0.00007 0.00020 -0.00015 -0.00018 -0.00005 -0.00007 -0.00002 -0.00005 -0.00015 -0.00019 -0.00002 -0.00005 -0.00015 -0.00019 -0.00002 -0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00006 -0.00015 -0.00002 -0.00011 -0.00006 -0.00015 -0.00002 -0.00012 0.00008 0.00017 0.00010 0.00019 0.00008 0.00017 0.00009 0.00019 2.81472 2.66002 2.81474 2.66002 2.37847 2.37848 2.92390 2.90255 2.09320 2.09026 2.90255 2.09024 2.09321 2.08827 2.08437 2.08436 2.08828 2.78813 2.78813 2.58612 2.06780 2.58612 2.06780 2.77567 2.69525 2.69273 2.77567 2.69525 2.69273 2.07928 2.07928 2.66012 2.07009 2.66012 2.07009 2.66518 2.07284 2.66518 2.07284 2.67841 2.07041 2.67841 2.07041 2.67199 2.06993 2.67199 2.06993 2.07031 2.07031 2.02794 2.02789 1.93867 1.91942 1.92260 1.90018 1.90269 1.87912 1.93887 1.92258 1.91936 1.90263 1.90010 1.87912 1.93743 1.90141 1.81363 1.93493 1.94635 1.92629 1.93733 1.81363 1.90140 1.94640 1.93498 1.92630 2.14786 1.91628 2.21902 2.14784 1.91632 2.21900 2.10481 2.02727 2.15110 2.10479 2.02729 2.15110 2.14921 2.06916 2.06482 2.14922 2.06915 2.06482 2.22166 2.02855 2.03298 2.22167 2.02854 2.03297 2.10595 2.09330 2.08394 2.10595 2.09330 2.08394 2.11253 2.07777 2.09289 2.11253 2.07777 2.09289 2.10054 2.09140 2.09124 2.10054 2.09139 2.09125 2.09373 2.09337 2.09608 2.09373 2.09338 2.09607 2.08880 2.09628 2.09810 2.08880 2.09628 2.09810 1.50583 -0.62962 -2.68307 0.01124 -3.13781 1.50461 -2.68429 -0.63084 0.01165 -3.13723 -3.13242 1.04072 -1.02769 -1.02769 -3.13773 1.07705 1.04076 -1.06928 -3.13768 3.02466 -1.14264 1.01130 0.90860 3.02448 -1.10477 -1.13684 0.97904 3.13298 3.02444 1.01110 -1.14291 -1.13700 3.13285 0.97883 0.90837 -1.10497 3.02420 -3.13225 0.00651 0.00151 3.14027 -3.13288 0.00614 0.00104 3.14006 3.13995 -0.00123 0.00140 -3.13978 3.14019 -0.00112 0.00137 -3.13995 0.00403 -3.13798 -3.13781 0.00336 3.14139 -0.00010 0.00005 -3.14144 3.14155 0.00027 -0.00028 -3.14156 0.00343 -3.13844 -3.13846 0.00285 3.14131 -0.00022 0.00002 -3.14151 -3.14153 0.00031 -0.00023 -3.14157 0.00014 -3.14147 -3.14156 0.00002 0.00013 -3.14150 -3.14153 0.00002 0.00033 -3.14132 -3.14158 -0.00004 0.00028 -3.14138 -3.14156 -0.00003 -0.00010 3.14149 3.14151 -0.00009 -0.00007 3.14150 3.14156 -0.00006 -0.00014 3.14147 3.14152 -0.00007 -0.00013 3.14148 3.14153 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.009539 0.002981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.869669e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 7 9 8 10 9 10 6 7 27 28 8 29 30 31 32 33 34 11 12 15 35 16 36 15 17 19 16 18 20 37 38 21 39 22 40 23 41 24 42 25 43 26 44 25 45 26 46 47 48 1.4895 1.4076 1.4895 1.4076 1.2586 1.2586 1.5472 1.536 1.1077 1.1061 1.536 1.1061 1.1077 1.1051 1.103 1.103 1.1051 1.4754 1.4754 1.3685 1.0942 1.3685 1.0942 1.4689 1.4263 1.4249 1.4689 1.4263 1.4249 1.1003 1.1003 1.4077 1.0954 1.4077 1.0954 1.4103 1.0969 1.4103 1.0969 1.4173 1.0956 1.4173 1.0956 1.414 1.0954 1.414 1.0954 1.0956 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 8 6 6 6 7 7 27 5 5 5 8 8 29 1 1 1 5 5 31 2 2 2 6 6 33 1 1 3 2 2 4 9 9 15 10 10 16 15 15 17 16 16 18 11 11 13 12 12 14 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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119.8198 119.9623 119.9412 120.0965 119.9622 119.9415 120.0963 119.6796 120.1075 120.213 119.6797 120.1073 120.2129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 9 9 7 7 10 10 10 8 8 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 3 3 2 2 4 4 9 9 35 35 10 10 36 36 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 9 9 8 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 31 32 3 11 6 33 34 4 12 8 29 30 8 29 30 8 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 15 35 15 35 16 36 16 36 13 37 13 37 14 38 14 38 11 37 11 37 21 39 21 39 23 41 23 41 12 38 12 38 22 40 22 40 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22 86.3009 -36.0547 -153.7087 0.6064 -179.7672 86.2379 -153.7716 -36.1177 0.678 -179.79 -179.45 59.6545 -58.857 -58.8566 -179.7522 61.7363 59.6571 -61.2385 -179.75 173.3362 -65.4328 57.9756 52.0901 173.3211 -63.2705 -65.1045 56.1265 179.535 173.3235 57.9648 -65.4474 -65.1133 179.528 56.1158 52.0772 -63.2815 173.3063 -179.4589 0.3723 0.1484 179.9796 -179.4384 0.4083 0.0697 179.9164 179.9023 -0.0738 0.0835 -179.8926 179.919 -0.0686 0.0835 -179.9041 0.1709 -179.8531 -179.85 0.1259 179.9774 -0.0242 -0.0016 -180.0032 180.0071 0.0263 -0.0129 -179.9937 0.1336 -179.8788 -179.8901 0.0975 179.9736 -0.0303 -0.0028 -180.0067 -179.9878 0.0278 -0.0103 -179.9947 0.0092 -179.9897 -179.9893 0.0119 0.0084 -179.992 -179.9878 0.0119 0.0199 -179.9824 -179.9995 -0.0018 0.0177 -179.9854 -179.998 -0.0011 -0.0023 180.0024 179.9966 0.0013 -0.001 180.0031 179.9994 0.0034 -0.0121 179.9832 179.9901 -0.0146 -0.0119 179.984 179.9912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,15,16,11,12,7,8,13,14,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3;s2s4;s9;s10;;;s11s13;s12s14;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.144288 0.000000 2.264806 6.658747 0.000000 6.658746 2.264786 6.641798 0.000000 2.437020 3.778946 3.125439 4.441516 0.000000 3.778947 2.437020 4.441540 3.125442 1.529055 0.000000 1.459586 4.946662 2.714543 5.303365 1.526756 2.516507 0.000000 4.946675 1.459621 5.303301 2.714380 2.516513 1.526766 3.870539 0.000000 1.379857 6.861623 1.210930 7.159299 3.101197 4.549194 2.434027 5.530808 0.000000 6.861599 1.379872 7.159306 1.210936 4.549175 3.101174 5.530795 2.433990 7.515921 0.000000 2.318855 8.115652 2.432168 8.582527 4.357714 5.851086 3.693726 6.773921 1.474151 8.872457 0.000000 8.115547 2.318895 8.582483 2.432168 5.851018 4.357626 6.773794 3.693744 8.872393 1.474137 10.200896 0.000000 4.798144 10.415118 4.410363 10.876560 6.724757 8.243860 6.170787 9.020151 3.832561 11.202180 2.482987 12.559348 0.000000 10.414926 4.798195 10.876461 4.410372 8.243746 6.724628 9.019937 6.170805 11.202035 3.832557 12.559251 2.482997 14.949609 0.000000 3.579673 9.100955 2.940103 9.448425 5.397527 6.901173 4.858237 7.702340 2.448000 9.821884 1.340810 11.200947 1.470449 13.572048 0.000000 9.100818 3.579714 9.448358 2.940117 6.901083 5.397428 7.702199 4.858223 9.821781 2.447997 11.200894 1.340815 13.572082 1.470443 12.178185 0.000000 5.157836 10.675925 5.272610 11.405982 7.075601 8.589684 6.594703 9.320014 4.477943 11.592205 3.034558 12.882834 1.404675 15.301618 2.507119 13.974206 0.000000 10.675697 5.157835 11.405847 5.272625 8.589528 7.075438 9.319749 6.594700 11.592020 4.477908 12.882686 3.034518 15.301553 1.404675 13.974115 2.507122 15.542231 0.000000 5.953221 11.572632 5.247588 11.857423 7.877381 9.377123 7.265215 10.163204 4.877450 12.278385 3.664229 13.669779 1.406792 16.030795 2.480365 14.626747 2.429243 16.447959 0.000000 11.572449 5.953335 11.857352 5.247598 9.377046 7.877281 10.163003 7.265286 12.278262 4.877485 13.669714 3.664293 16.030847 1.406795 14.626759 2.480357 16.448083 2.429241 17.063405 0.000000 6.512673 12.024114 6.636749 12.798224 8.455227 9.963728 7.960277 10.676410 5.860911 12.967112 4.404458 14.243987 2.427698 16.666229 3.783534 15.349779 1.397524 16.877938 2.798837 17.824111 0.000000 12.023860 6.512693 12.798078 6.636764 9.963570 8.455061 10.676113 7.960302 12.966910 5.860887 14.243821 4.404439 16.666152 2.427700 15.349676 3.783536 16.877932 1.397524 17.823969 2.798835 18.202888 0.000000 7.154560 12.823870 6.615640 13.199922 9.133464 10.646604 8.519810 11.417276 6.168643 13.581235 4.856315 14.956292 2.428230 17.334712 3.764886 15.943052 2.799179 17.711381 1.396018 18.390518 2.421954 19.079044 0.000000 12.823659 7.154674 13.199833 6.615651 10.646514 9.133351 11.417037 8.519898 13.581090 6.168674 14.956202 4.856371 17.334745 2.428234 15.943045 3.764881 17.711492 2.799179 18.390492 1.396017 19.079173 2.421954 19.707907 0.000000 7.396653 13.032099 7.214603 13.634301 9.390497 10.912040 8.827262 11.651252 6.584984 13.899800 5.156934 15.224086 2.804443 17.634073 4.274694 16.281602 2.423309 17.914838 2.423073 18.750033 1.398040 19.259441 1.399470 20.034814 0.000000 13.031855 7.396727 13.634178 7.214616 10.911913 9.390354 11.650969 8.827328 13.899618 6.584988 15.223950 5.156956 17.634044 2.804447 16.281541 4.274692 17.914887 2.423309 18.749941 2.423072 19.259503 1.398040 20.034741 1.399470 20.277292 0.000000 2.560811 4.032119 3.591330 5.159661 1.108633 2.183324 2.165575 2.792571 3.292871 5.053521 4.269146 6.250310 6.531834 8.688511 5.336460 7.415176 6.675322 8.913066 7.788090 9.877182 8.014202 10.254729 8.958654 11.098524 9.060074 11.270814 0.000000 2.785632 4.142346 2.589571 4.503843 1.111861 2.184353 2.163607 2.736947 2.929850 4.802106 4.236487 6.208782 6.439544 8.608677 5.056459 7.204610 6.933728 9.101212 7.502305 9.640259 8.322497 10.490646 8.799842 10.958390 9.163261 11.344478 1.771500 0.000000 4.142303 2.785669 4.503910 2.589677 2.184341 1.111846 2.736938 2.163606 4.802102 2.929864 6.208795 4.236382 8.608733 6.439366 7.204664 5.056336 9.101304 6.933518 9.640268 7.502140 10.490728 8.322269 10.958399 8.799652 11.344521 9.163043 3.108393 2.576290 0.000000 4.032145 2.560751 5.159729 3.591415 2.183317 1.108642 2.792573 2.165578 5.053556 3.292842 6.250357 4.269010 8.688577 6.531664 7.415238 5.336350 8.913166 6.675106 9.877203 7.787940 10.254819 8.013968 11.098543 8.958477 11.270865 9.059860 2.534004 3.108404 1.771523 0.000000 2.096413 5.293398 2.527577 5.170193 2.201264 2.909083 1.104189 4.268832 2.624596 5.622478 3.997564 6.909412 6.389603 9.044621 5.009542 7.688726 7.016791 9.466542 7.327286 10.098693 8.381228 10.830333 8.639203 11.385431 9.108010 11.718854 3.093681 2.469903 2.694411 3.335585 0.000000 1.991707 5.057581 3.730787 5.577968 2.211728 2.767734 1.104948 4.218544 3.249656 5.655199 4.288335 6.737171 6.753439 8.881612 5.554092 7.659583 7.035954 9.034656 7.884463 10.092028 8.349035 10.346877 9.070255 11.279233 9.278278 11.396208 2.608463 3.112371 3.025719 2.589223 1.819116 0.000000 5.057592 1.991721 5.577811 3.730601 2.767708 2.211730 4.218519 1.104939 5.655180 3.249623 6.737298 4.288416 8.881831 6.753553 7.659701 5.554141 9.034938 7.036060 10.092244 7.884639 10.347209 8.349188 11.279504 9.070467 11.396531 9.278479 2.589196 3.025677 3.112357 2.608468 4.830233 4.528559 0.000000 5.293476 2.096418 5.170195 2.527199 2.909172 2.201281 4.268895 1.104176 5.622579 2.624455 6.909658 3.997507 9.044991 6.389531 7.689005 5.009416 9.466964 7.016707 10.099061 7.327276 10.830800 8.381182 11.385850 8.639219 11.719319 9.108007 3.335670 2.694528 2.469875 3.093677 4.469222 4.830304 1.819123 0.000000 2.407219 8.317041 3.325916 8.983009 4.620701 6.067065 3.866292 7.050251 2.180320 9.155246 1.092572 10.405084 2.787245 12.749992 2.149072 11.447309 2.870183 12.957075 4.061497 13.925855 4.163155 14.288375 5.053244 15.168809 5.096942 15.338709 4.368364 4.739934 6.521707 6.282233 4.356150 4.198622 6.929153 7.343608 0.000000 8.316951 2.407285 8.982991 3.325923 6.067024 4.620628 7.050109 3.866399 9.155214 2.180318 10.405127 1.092573 12.750148 2.787243 11.447413 2.149065 12.957284 2.870072 13.925988 4.061588 14.288610 4.163088 15.168973 5.053327 15.338919 5.096960 6.282227 6.521756 4.739827 4.368179 7.343349 6.928965 4.198826 4.356229 10.520211 0.000000 4.002399 9.088251 2.678725 9.229288 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13.484820 5.002271 14.934537 2.468171 17.199570 3.793366 15.746778 2.828803 17.980882 1.410347 17.949961 2.448010 19.372363 0.000000 12.974932 7.361018 12.864614 6.590884 10.765455 9.281869 11.527747 8.697909 13.484066 6.263611 14.933777 5.002275 17.199131 2.468168 15.746284 3.793355 17.980124 2.828803 17.949916 1.410346 19.371694 2.448010 19.346870 0.000000 7.595499 13.400781 7.249713 13.521092 9.641846 11.165222 9.024454 11.943910 6.692797 14.033823 5.286674 15.464804 2.851237 17.806627 4.319250 16.362960 2.450870 18.499346 2.445459 18.638552 1.417339 19.893809 1.413960 20.026506 0.000000 13.400102 7.595560 13.520744 7.249658 11.165065 9.641600 11.943081 9.024488 14.033501 6.692796 15.464443 5.286690 17.806530 2.851232 16.362834 4.319244 18.498924 2.450867 18.638827 2.445456 19.893457 1.417337 20.026807 1.413960 20.627095 0.000000 2.671468 4.124013 3.984634 5.224399 1.107694 2.189080 2.164910 2.781356 3.581084 5.141860 4.555473 6.401457 6.925301 8.913548 5.710374 7.573799 7.237684 9.309501 8.083498 10.039046 8.574813 10.691210 9.303378 11.335599 9.525456 11.634972 0.000000 2.776504 4.200025 2.854648 4.429995 1.106118 2.190126 2.165642 2.789810 3.028053 4.780198 4.270782 6.208720 6.513622 8.603774 5.151946 7.168482 7.166841 9.260727 7.458272 9.548731 8.532420 10.663316 8.782418 10.917950 9.263537 11.427492 1.787179 0.000000 4.199779 2.776444 4.429927 2.853610 2.190108 1.106109 2.789560 2.165591 4.780159 3.027052 6.208548 4.270372 8.603655 6.513139 7.168409 5.151273 9.260394 7.166943 9.548803 7.457334 10.662994 8.532505 10.917985 8.781612 11.427347 9.263189 3.105681 2.540133 0.000000 4.123878 2.671214 5.224493 3.983680 2.189042 1.107698 2.781099 2.164854 5.142003 3.579966 6.401458 4.554843 8.913596 6.924628 7.573904 5.709526 9.309302 7.237609 10.039294 8.082400 10.691015 8.574734 11.335802 9.302402 11.634975 9.524932 2.539743 3.105672 1.787179 0.000000 2.123304 5.265213 2.439035 5.325781 2.188516 2.844386 1.105069 4.255849 2.579014 5.663106 3.992452 6.899197 6.402850 9.059748 4.983471 7.726389 7.044077 9.711837 7.403275 9.921696 8.446801 11.044666 8.752340 11.233156 9.217865 11.750605 3.090186 2.490092 2.642442 3.206077 0.000000 2.055641 5.150181 3.760029 5.958402 2.195082 2.792808 1.103004 4.219596 3.288193 5.914560 4.385516 7.003516 6.916577 9.277394 5.650068 8.033555 7.212142 9.675373 8.127756 10.319279 8.586560 10.985457 9.372332 11.559990 9.579499 11.867779 2.543303 3.096279 3.130723 2.575035 1.812777 0.000000 5.150586 2.055647 5.959518 3.760109 2.792971 2.195105 4.219694 1.102997 5.915864 3.288367 7.004463 4.385615 9.278553 6.916698 8.034820 5.650178 9.675848 7.212232 10.321022 8.127916 10.985977 8.586673 11.561653 9.372506 11.868883 9.579650 2.575332 3.130902 3.096253 2.543340 4.805260 4.443988 0.000000 5.265704 2.123318 5.327076 2.439241 2.844755 2.188553 4.256075 1.105076 5.664513 2.579295 6.900243 3.992523 9.061039 6.402887 7.727783 4.983547 9.712457 7.044030 9.923589 7.403373 11.045342 8.446758 11.234967 8.752421 11.751856 9.217880 3.206550 2.642952 2.490010 3.090165 4.462163 4.805371 1.812778 0.000000 2.458571 8.553758 3.365665 9.056491 4.715116 6.204783 3.947669 7.181059 2.190346 9.329518 1.094236 10.667075 2.869709 13.063446 2.170803 11.679828 2.867071 13.600504 4.267023 14.033046 4.236309 14.973402 5.289352 15.370636 5.280937 15.813353 4.573639 4.710612 6.594026 6.490350 4.420262 4.363825 7.115030 7.283766 0.000000 8.553633 2.458629 9.056866 3.365670 6.204865 4.715129 7.180734 3.947742 9.329938 2.190357 10.667346 1.094234 13.063962 2.869727 11.680370 2.170804 13.600561 2.867117 14.034012 4.267035 14.973512 4.236361 15.371583 5.289378 15.813897 5.280976 6.490498 6.594318 4.710633 4.573441 7.283136 7.114495 4.363909 4.420272 10.887131 0.000000 3.988371 9.202446 2.574111 8.916499 5.606519 6.971740 5.031781 7.824601 2.620928 9.581073 2.101011 11.016375 2.193072 13.210162 1.100300 11.767963 3.500266 14.033161 2.654029 13.932533 4.655414 15.411254 4.062864 15.323020 4.885474 16.020925 5.924151 5.036365 6.971992 7.632647 4.894632 5.889529 8.069558 7.516137 3.105435 11.520502 0.000000 9.201340 3.988344 8.915889 2.574038 6.971203 5.605716 7.823244 5.031686 9.580480 2.620894 11.015757 2.101006 13.209925 2.193068 11.767672 1.100300 14.032535 3.500268 13.932765 2.654004 15.410733 4.655409 15.323287 4.062838 16.020830 4.885456 7.632380 6.971906 5.035233 5.922935 7.514283 8.067874 5.889648 4.894770 11.519654 3.105431 11.325903 0.000000 4.675277 10.660712 5.236332 11.172304 6.860781 8.375311 6.164719 9.253431 4.237071 11.467452 2.799414 12.822068 2.189424 15.241173 2.790095 13.846057 1.095440 15.772792 3.445555 16.210068 2.166935 17.150687 3.924189 17.556884 3.438835 18.003532 6.601961 6.770807 8.792572 8.656994 6.605074 6.525036 9.088133 9.300014 2.217911 13.026345 3.871847 13.669967 0.000000 10.661037 4.675392 11.172949 5.236358 8.375741 6.861228 9.253647 6.164853 11.468163 4.237122 12.822638 2.799456 15.241904 2.189425 13.846823 2.790109 15.773133 1.095441 16.211172 3.445554 17.151057 2.166937 17.557965 3.924190 18.004268 3.438834 8.657397 8.793078 6.771372 6.602392 9.299976 9.088265 6.525073 6.604957 13.026703 2.217968 13.670979 3.871859 15.178204 0.000000 6.250678 11.469141 4.922774 11.086058 7.922564 9.307855 7.387730 10.067650 4.944601 11.817347 4.048272 13.269058 2.179760 15.426650 2.680148 13.976395 3.441157 16.299081 1.096903 16.088193 3.917041 17.677256 2.176067 17.486253 3.439245 18.242940 8.149415 7.294026 9.309474 9.988691 7.254758 8.205427 10.259449 9.673476 4.752193 13.804952 2.374293 13.471549 4.352887 15.962998 0.000000 11.467554 6.250647 11.084888 4.922658 9.307090 7.921570 10.065834 7.387621 11.816189 4.944545 13.267930 4.048254 15.425921 2.179757 13.975580 2.680129 16.298025 3.441155 16.087903 1.096901 17.676316 3.917039 17.486027 2.176064 18.242397 3.439241 9.988263 9.309227 7.292650 8.147928 9.671071 10.257223 8.205603 7.254920 13.803629 4.752190 13.470981 2.374258 15.961592 4.352885 15.562169 0.000000 7.164146 13.074736 7.510591 13.562883 9.308848 10.836198 8.653328 11.645116 6.634230 13.888744 5.161776 15.259926 3.452995 17.689607 4.714139 16.282556 2.171689 18.228703 3.915755 18.647954 1.095614 19.611546 3.440320 20.004984 2.180275 20.465953 9.000703 9.153096 11.258641 11.129097 9.059765 9.000845 11.423871 11.638094 4.705661 15.463185 5.625942 16.082717 2.490434 17.625593 5.012655 18.374043 0.000000 13.074887 7.164262 13.563296 7.510589 10.836537 9.309187 11.645156 8.653458 13.889222 6.634268 15.260305 5.161810 17.690154 3.452992 16.283119 4.714144 18.228909 2.171688 18.648846 3.915753 19.611787 1.095614 20.005870 3.440321 20.466530 2.180275 11.129445 11.259089 9.153510 9.000990 11.637843 11.423801 9.000933 9.059672 15.463385 4.705720 16.083493 5.625939 17.625493 2.490434 18.375203 5.012652 20.081359 0.000000 8.289349 13.753928 7.308963 13.505432 10.128485 11.584024 9.574539 12.313983 7.118923 14.191887 5.943338 15.650163 3.457574 17.862916 4.662216 16.406835 3.924164 18.698684 2.175085 18.555817 3.442500 20.086427 1.095363 19.956685 2.180005 20.690096 10.200739 9.559006 11.679453 12.204983 9.556025 10.294811 12.387174 11.951164 6.317863 16.136772 4.736513 15.928163 5.019552 18.318039 2.504081 18.042201 4.347703 20.754882 0.000000 13.752492 8.289364 13.504350 7.308867 11.583414 10.127716 12.312369 9.574490 14.190812 7.118894 15.649107 5.943341 17.862203 3.457574 16.406051 4.662206 18.697673 3.924165 18.555497 2.175088 20.085518 3.442499 19.956423 1.095364 20.689547 2.180003 12.204665 11.679310 9.557949 10.199523 11.948995 12.385161 10.295012 9.556149 16.135540 6.317889 15.927595 4.736487 18.316715 5.019554 18.042138 2.504084 20.753768 4.347702 20.525769 0.000000 8.656798 14.459314 8.344277 14.599532 10.708260 12.237110 10.097016 12.997423 7.781982 15.108127 6.365610 16.539961 3.946796 18.890421 5.414756 17.445492 3.442270 19.576683 3.439445 19.725511 2.183330 20.972479 2.181417 21.114625 1.095562 21.712830 10.558241 10.334488 12.515353 12.695066 10.304481 10.627851 12.892820 12.804012 6.304808 16.878989 5.960001 17.104536 4.340215 19.072137 4.345759 19.327532 2.511717 21.538040 2.514543 21.777732 0.000000 14.458640 8.656866 14.599161 8.344221 12.236969 10.708042 12.996610 10.097060 15.107784 7.781983 16.539583 6.365627 18.890296 3.946791 17.445338 5.414749 19.576248 3.442267 19.725743 3.439442 20.972110 2.183327 21.114886 2.181417 21.712801 1.095562 12.695076 12.515507 10.334174 10.557757 12.802776 12.891734 10.628010 10.304492 16.878438 6.304851 17.104590 5.959981 19.071402 4.340214 19.328019 4.345755 21.537456 2.511716 21.778231 2.514538 22.799041 0.000000 0.9869742 0.0330820 0.0325475 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= 254 255 258 258 258 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 12364 LenP2D= 38129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.94D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 252 255 256 257 257 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1150.45984660824 -1150.45230272040 0.007543887838 -1150.72878896616 -0.276486245758 -1150.79217567208 -0.063386705922 -1150.90996353268 -0.117787860595 -1150.91590277856 -0.005939245883 -1150.91642039632 -0.000517617765 -1150.91651399462 -0.000093598293 -1150.91653191622 -0.000017921608 -1150.91661096603 -0.000079049808 -1150.91661366908 -0.000002703052 -1150.91661253763 0.000001131456 -1150.91661433758 -0.000001799947 -1150.91661437543 -0.000000037857 -1150.91661437692 -0.000000001488 -1150.91661437702 -0.000000000095 -1150.91661437704 -0.000000000026 -1150.91661438 17 1.146473791857e+03 -6.436452974686e+03 2.262724684324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. 3.50681613e-04 2.84508810e-03 1.10767764e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008577483 -0.009085790 0.021006859 0.008573606 0.009195287 0.020946741 0.015537305 0.018956513 -0.067539568 -0.015546412 -0.019335043 -0.067423999 -0.000767762 0.003734276 -0.004527040 0.000763460 -0.003751618 -0.004497017 -0.000285056 -0.002476136 0.004372157 0.000295692 0.002486941 0.004375871 -0.019906855 -0.012238713 0.049134538 0.019911516 0.012521722 0.049051148 0.018531454 -0.003830735 0.007303801 -0.018521704 0.003874892 0.007290132 0.012211103 -0.000545553 -0.006557653 -0.012210120 0.000511015 -0.006561386 -0.021080064 0.007799131 -0.010976105 0.021070160 -0.007863509 -0.010938992 0.002281366 -0.000500229 0.008557221 -0.002274524 0.000549452 0.008555713 -0.001175462 0.001631962 -0.006788664 0.001170550 -0.001671212 -0.006781033 0.000607402 0.001703496 0.010800917 -0.000605507 -0.001640022 0.010811689 -0.007937163 -0.002126920 -0.007408438 0.007933188 0.002080781 -0.007421686 -0.011233639 0.000642750 0.002562527 0.011235692 -0.000631437 0.002563667 0.000952593 -0.002862271 0.001580064 0.001546658 -0.003291041 0.001663515 -0.001544728 0.003296869 0.001638571 -0.000948919 0.002871593 0.001555827 0.003264959 0.000473032 -0.001026585 0.007017865 0.001228787 -0.003134199 -0.007020756 -0.001242852 -0.003121825 -0.003264625 -0.000471260 -0.001027827 -0.002037534 -0.000353941 0.000489464 0.002036167 0.000355187 0.000487968 0.004094800 -0.003807607 0.000032660 -0.004093272 0.003808176 0.000013271 0.003357437 0.001410123 0.001853953 -0.003361639 -0.001396624 0.001864823 0.001814719 -0.000821484 -0.004105603 -0.001814895 0.000798550 -0.004108352 -0.000957878 0.001338662 0.004071339 0.000958569 -0.001315262 0.004078928 -0.003306381 -0.000683474 -0.002692573 0.003306375 0.000666744 -0.002698142 -0.004320876 0.000678245 0.001335526 0.004320618 -0.000671454 0.001337797 0.067539568 0.012216224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.93996958256 -1150.93999405169 -0.000024469131 -1150.93999406920 -0.000000017514 -1150.93999410360 -0.000000034401 -1150.93999412776 -0.000000024160 -1150.93999413169 -0.000000003928 -1150.93999413174 -0.000000000044 -1150.93999413181 -0.000000000078 -1150.93999413 8 1.145181903882e+03 -6.379679600581e+03 2.235148911146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798533 -18.798529 -18.750509 -18.750507 -10.021192 -10.021190 -9.950555 -9.950550 -9.930626 -9.930625 -9.927614 -9.927614 -9.920458 -9.920457 -9.919350 -9.919349 -9.919096 -9.919096 -9.919022 -9.919021 -9.918327 -9.918327 -9.917570 -9.917568 -9.901969 -9.901890 -0.995956 -0.995894 -0.919983 -0.919843 -0.792543 -0.792540 -0.741381 -0.737695 -0.729180 -0.693187 -0.688192 -0.687358 -0.682096 -0.663037 -0.620469 -0.592658 -0.574543 -0.559682 -0.557800 -0.545984 -0.526255 -0.524982 -0.491519 -0.484273 -0.473122 -0.472930 -0.459999 -0.455555 -0.432892 -0.424348 -0.416624 -0.415572 -0.415071 -0.405926 -0.401397 -0.395934 -0.389594 -0.387313 -0.384842 -0.383931 -0.380947 -0.373227 -0.358791 -0.356169 -0.345505 -0.343667 -0.342685 -0.340414 -0.326655 -0.319079 -0.318363 -0.315377 -0.308883 -0.308150 -0.307425 -0.288016 -0.287988 -0.278894 -0.278154 -0.252463 -0.243189 -0.239278 -0.239273 -0.223528 -0.223363 -0.215399 -0.215045 -0.102554 -0.102159 -0.049402 -0.049393 -0.026251 -0.026112 0.033669 0.033847 0.054863 0.059508 0.084803 0.085964 0.086528 0.093592 0.098789 0.098816 0.101714 0.102479 0.117969 0.118243 0.124167 0.124314 0.126657 0.131003 0.131147 0.135729 0.146958 0.151255 0.155821 0.163257 0.164647 0.172079 0.172713 0.178312 0.191037 0.191687 0.200813 0.201326 0.208374 0.213687 0.214014 0.218671 0.221360 0.228247 0.232907 0.243565 0.251864 0.254583 0.257166 0.260489 0.263316 0.265894 0.273936 0.274512 0.279251 0.280280 0.282488 0.287225 0.298569 0.302713 0.305082 0.307289 0.312938 0.313133 0.319519 0.330894 0.333442 0.335116 0.336868 0.337714 0.345807 0.350531 0.353818 0.357157 0.359807 0.360979 0.367425 0.369217 0.379485 0.383394 0.383814 0.385855 0.393638 0.400659 0.405836 0.407506 0.410368 0.411858 0.416840 0.419209 0.419476 0.432091 0.432181 0.433288 0.440962 0.445516 0.450359 0.455906 0.459616 0.473376 0.475163 0.479741 0.480656 0.493493 0.494311 0.519331 0.520293 0.535275 0.538199 0.550118 0.550462 0.578114 0.578538 0.582489 0.602177 0.602446 0.625996 0.626789 0.654332 0.654520 0.686385 0.688187 0.697166 0.722877 0.726566 0.728984 0.730102 0.735682 0.751324 0.771397 0.790831 0.815302 0.816583 0.824316 0.831921 0.846095 0.876768 0.880019 0.894406 0.896462 0.905669 0.909620 0.915295 0.918085 0.933242 0.947410 0.949007 0.963339 0.974772 0.976160 0.977135 0.979884 1.008211 1.021635 1.029566 1.029688 1.052327 1.073262 1.087850 1.110973 1.116025 1.141203 1.145987 1.148699 1.152516 1.154300 1.176641 1.177908 1.261827 1.275750 1.277743 1.280039 1.289443 1.289671 1.327394 1.335216 1.414034 1.424547 1.426038 1.473791 1.473905 1.679586 1.695570 1.760822 1.768996 22.261292 22.270103 22.428831 22.429821 22.480460 22.501672 22.502110 22.541740 22.541742 22.548113 22.588155 22.589024 22.618004 22.644007 22.644039 22.662001 22.677624 22.677893 22.736051 22.736158 22.767480 22.767588 41.522326 41.523774 41.558325 41.558426 29.115769 29.115768 29.117276 29.117280 15.956900 15.956981 15.958638 15.958911 15.955041 15.955062 15.954211 15.954214 15.956087 15.956093 15.954530 15.954540 15.954937 15.954954 15.955508 15.955508 15.955815 15.955816 15.953568 15.953590 15.958171 15.956544 2.476933 2.478347 2.802740 2.806704 1.494000 1.493934 1.535901 1.587498 1.498157 1.633663 1.605337 1.613122 1.660990 1.662354 1.692327 1.631176 1.576281 1.444614 1.453608 1.544192 1.351198 1.516697 1.507887 1.488968 1.129624 1.161955 1.202144 1.346440 1.255659 1.437449 1.467646 1.451716 1.419451 1.458880 1.582942 1.485558 1.657601 1.602215 1.235157 1.420375 1.632526 1.479447 1.432317 1.271770 1.020278 1.214718 1.212854 1.436260 1.461217 1.486880 1.348063 1.366641 1.613389 1.377133 1.659563 1.370067 2.019990 1.187068 1.179650 2.349025 2.318241 1.134676 1.136091 2.419640 2.417682 1.340784 1.341828 1.607643 1.610448 1.378757 1.378907 1.752882 1.753123 1.845443 1.860692 1.883304 2.525378 1.120716 1.168400 1.256951 1.165334 1.657703 1.655227 1.213384 1.230217 1.309082 1.306608 1.176291 1.192042 1.156390 1.178346 1.176520 1.393572 1.500346 1.557743 1.360454 1.771686 1.714698 1.286013 1.299760 1.166588 1.153957 1.466350 1.514928 1.484628 1.412024 1.370183 1.465235 1.268605 1.168728 1.472982 1.730938 1.618917 1.350983 1.297901 1.314176 1.402999 1.375797 1.369097 1.395425 1.417144 1.471129 1.577548 1.587000 1.415895 1.690704 1.264905 1.332265 1.382495 1.432857 1.401879 1.846343 1.578523 1.569740 1.924434 2.065372 1.909412 1.721335 1.505851 1.562624 1.641747 1.372565 1.407062 1.380140 1.565136 1.622670 1.921372 1.943354 1.695939 2.013679 1.627718 2.200524 2.387710 1.831490 1.740821 2.133326 1.920299 2.251684 2.121756 1.768665 1.540708 1.580285 2.071810 2.050423 2.134737 2.085404 1.637837 1.627124 1.548706 1.723468 3.030600 2.539903 1.900629 2.068331 1.634919 2.240236 2.144958 2.084152 2.617824 2.618371 2.203339 2.388436 2.404690 3.122580 3.076897 2.048556 2.020381 2.415746 2.388355 2.167482 2.437558 2.689576 2.673946 2.683904 2.673480 2.573423 2.273843 2.722690 2.434077 2.668809 2.747671 2.765084 2.645645 2.771408 2.962956 2.898946 2.895494 2.823894 2.808788 2.857268 2.742472 2.843282 2.943085 2.849952 2.832166 2.953308 2.908655 2.960134 2.959248 3.003907 2.744100 3.027939 3.074345 2.616839 2.934014 2.866900 2.760076 2.713668 2.549182 2.698272 2.666595 2.688272 2.679801 2.653769 2.639976 2.941237 2.903134 2.740486 2.730870 2.760362 2.814798 2.818518 2.870295 2.963749 2.836584 2.937963 2.888562 2.888650 5.050799 4.997881 5.315701 5.180935 57.410770 57.410490 57.406635 57.406594 57.411692 57.406946 57.406899 57.405504 57.405505 57.401475 57.398047 57.398182 57.391520 57.392929 57.392505 57.376015 57.396701 57.396443 57.395554 57.395557 57.379968 57.379989 105.848926 105.849089 105.840810 105.840633 1.145181903882D+03 PT4534.200S Sun Mar 4 18:28:01 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.262915 -0.262928 -0.220411 -0.220420 -0.386092 -0.386066 -0.324471 -0.324486 0.215423 0.215419 -0.363090 -0.363088 0.428090 0.428130 -0.247453 -0.247454 -0.384229 -0.384217 -0.394432 -0.394428 -0.238127 -0.238131 -0.228197 -0.228203 -0.235270 -0.235271 0.209738 0.249329 0.249321 0.209729 0.231621 0.222197 0.222202 0.231641 0.269695 0.269683 0.258542 0.258539 0.250711 0.250702 0.246490 0.246484 0.233162 0.233160 0.233797 0.233798 0.235888 0.235890 0.00000 -10.02119 -9.95055 -9.95055 -9.93063 -9.93062 -9.92761 -9.92761 -9.92046 -9.92046 -9.91935 -9.91935 -9.91910 -9.91910 -9.91902 -9.91902 -9.91833 -9.91833 -9.91757 -9.91757 -9.90197 -9.90189 -0.99596 -0.99589 -0.91998 -0.91984 -0.79254 -0.79254 -0.74138 -0.73770 -0.72918 -0.69319 -0.68819 -0.68736 -0.68210 -0.66304 -0.62047 -0.59266 -0.57454 -0.55968 -0.55780 -0.54598 -0.52625 -0.52498 -0.49152 -0.48427 -0.47312 -0.47293 -0.46000 -0.45555 -0.43289 -0.42435 -0.41662 -0.41557 -0.41507 -0.40593 -0.40140 -0.39593 -0.38959 -0.38731 -0.38484 -0.38393 -0.38095 -0.37323 -0.35879 -0.35617 -0.34550 -0.34367 -0.34268 -0.34041 -0.32666 -0.31908 -0.31836 -0.31538 -0.30888 -0.30815 -0.30743 -0.28802 -0.28799 -0.27889 -0.27815 -0.25246 -0.24319 -0.23928 -0.23927 -0.22353 -0.22336 -0.21540 -0.21505 -0.10255 -0.10216 -0.04940 -0.04939 -0.02625 -0.02611 0.03367 0.03385 0.05486 0.05951 0.08480 0.08596 0.08653 0.09359 0.09879 0.09882 0.10171 0.10248 0.11797 0.11824 0.12417 0.12431 0.12666 0.13100 0.13115 0.13573 0.14696 0.15126 0.15582 0.16326 0.16465 0.17208 0.17271 0.17831 0.19104 0.19169 0.20081 0.20133 0.20837 0.21369 0.21401 0.21867 0.22136 0.22825 0.23291 0.24356 0.25186 0.25458 0.25717 0.26049 0.26332 0.26589 0.27394 0.27451 0.27925 0.28028 0.28249 0.28723 0.29857 0.30271 0.30508 0.30729 0.31294 0.31313 0.31952 0.33089 0.33344 0.33512 0.33687 0.33771 0.34581 0.35053 0.35382 0.35716 0.35981 0.36098 0.36742 0.36922 0.37949 0.38339 0.38381 0.38586 0.39364 0.40066 0.40584 0.40751 0.41037 0.41186 0.41684 0.41921 0.41948 0.43209 0.43218 0.43329 0.44096 0.44552 0.45036 0.45591 0.45962 0.47338 0.47516 0.47974 0.48066 0.49349 0.49431 0.51933 0.52029 0.53528 0.53820 0.55012 0.55046 0.57811 0.57854 0.58249 0.60218 0.60245 0.62600 0.62679 0.65433 0.65452 0.68639 0.68819 0.69717 0.72288 0.72657 0.72898 0.73010 0.73568 0.75132 0.77140 0.79083 0.81530 0.81658 0.82432 0.83192 0.84609 0.87677 0.88002 0.89441 0.89646 0.90567 0.90962 0.91530 0.91809 0.93324 0.94741 0.94901 0.96334 0.97477 0.97616 0.97713 0.97988 1.00821 1.02163 1.02957 1.02969 1.05233 1.07326 1.08785 1.11097 1.11602 1.14120 1.14599 1.14870 1.15252 1.15430 1.17664 1.17791 1.26183 1.27575 1.27774 1.28004 1.28944 1.28967 1.32739 1.33522 1.41403 1.42455 1.42604 1.47379 1.47390 1.67959 1.69557 1.76082 1.76900 22.26129 22.27010 22.42883 22.42982 22.48046 22.50167 22.50211 22.54174 22.54174 22.54811 22.58816 22.58902 22.61800 22.64401 22.64404 22.66200 22.67762 22.67789 22.73605 22.73616 22.76748 22.76759 41.52233 41.52377 41.55833 41.55843 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 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1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13242 0.85926 0.95066 0.90639 1.01977 1.24080 1.14895 0.22875 0.46297 0.32365 1.13242 0.85926 0.95067 0.90639 1.01987 1.24044 1.14919 0.22887 0.46252 0.32397 1.13253 0.85917 0.97509 0.85506 1.25005 1.04399 1.08281 0.40291 0.39174 0.26243 1.13253 0.85917 0.97509 0.85506 1.24996 1.04426 1.08263 0.40283 0.39183 0.26242 1.17427 0.81425 0.72502 0.61771 0.85589 0.87493 0.93859 0.06368 0.10855 0.19989 1.17427 0.81425 0.72502 0.61769 0.85589 0.87498 0.93856 0.06362 0.10864 0.19979 1.17443 0.81412 0.74723 0.62993 0.67154 0.91874 0.98642 0.03065 0.13188 0.20998 1.17443 0.81412 0.74723 0.62994 0.67154 0.91871 0.98644 0.03068 0.13193 0.20996 1.17462 0.81393 0.80373 0.23922 0.90037 0.74020 0.80752 0.07267 0.16624 0.05731 1.17462 0.81393 0.80372 0.23922 0.90039 0.74020 0.80751 0.07265 0.16610 0.05741 1.17434 0.81401 0.75009 0.55599 0.88376 0.79053 0.95022 0.07671 0.24438 0.11826 1.17434 0.81401 0.75008 0.55602 0.88373 0.79074 0.95005 0.07676 0.24414 0.11847 1.17438 0.81396 0.75925 0.41016 0.90388 0.77811 0.91904 -0.12072 0.19853 -0.31265 1.17438 0.81396 0.75925 0.41017 0.90387 0.77828 0.91888 -0.12072 0.19799 -0.31211 1.17445 0.81392 0.76284 0.54624 0.91276 0.71394 0.95990 0.02075 0.21197 0.13570 1.17445 0.81392 0.76284 0.54623 0.91276 0.71419 0.95965 0.02082 0.21177 0.13583 1.17439 0.81402 0.75314 0.55912 0.92111 0.75865 0.92889 0.08558 0.23250 0.13822 1.17439 0.81402 0.75314 0.55912 0.92108 0.75890 0.92868 0.08553 0.23251 0.13827 1.17441 0.81403 0.75530 0.55574 0.92092 0.75223 0.92938 0.09569 0.23722 0.14761 1.17441 0.81403 0.75530 0.55574 0.92092 0.75242 0.92920 0.09579 0.23695 0.14778 1.17442 0.81411 0.75535 0.52976 0.91399 0.75691 0.93369 0.01849 0.23256 0.10651 1.17442 0.81411 0.75535 0.52976 0.91398 0.75709 0.93351 0.01862 0.23219 0.10675 1.17441 0.81414 0.75528 0.52998 0.91635 0.75871 0.93109 0.03165 0.23664 0.08438 1.17441 0.81414 0.75528 0.52998 0.91631 0.75896 0.93088 0.03156 0.23666 0.08445 1.17444 0.81415 0.75821 0.53060 0.93505 0.75059 0.90971 0.15088 0.23494 -0.02626 1.17444 0.81415 0.75821 0.53060 0.93503 0.75078 0.90954 0.15090 0.23463 -0.02597 0.51165 0.28431 0.51093 0.24654 0.51093 0.24648 0.51165 0.28433 0.50948 0.25580 0.51557 0.26156 0.51557 0.26155 0.50947 0.25580 0.51225 0.23880 0.51225 0.23880 0.50988 0.23053 0.50988 0.23053 0.51708 0.25171 0.51708 0.25171 0.51501 0.24771 0.51501 0.24771 0.51557 0.25437 0.51557 0.25437 0.51552 0.25259 0.51552 0.25259 0.51531 0.25140 0.51531 0.25140 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.273607 -0.273592 -0.255783 -0.255789 -0.372780 -0.372715 -0.314917 -0.314982 0.224193 0.224251 -0.358288 -0.358342 0.476058 0.476057 -0.252471 -0.252462 -0.365624 -0.365636 -0.382542 -0.382534 -0.235777 -0.235775 -0.232631 -0.232637 -0.232306 -0.232302 0.204032 0.242535 0.242582 0.204022 0.234723 0.222866 0.222874 0.234730 0.248953 0.248954 0.259593 0.259591 0.231205 0.231210 0.237276 0.237276 0.230064 0.230064 0.231892 0.231894 0.233298 0.233297 0.00000 1.22706046e-04 1.82665699e-03 9.42813083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 0.0046 2.3964 2.3964 -80.0300 -158.2424 -144.2229 -11.0527 0.0199 0.0489 47.4685 -30.7440 -16.7245 -11.0527 0.0199 0.0489 -0.0570 0.1482 27.5970 0.1437 -0.1421 -16.1209 -0.1200 -0.0391 17.6344 22.4246 -30096.2923 -527.2501 -1090.3113 -899.7340 4.2925 434.1712 -1.2176 1.9381 -0.7538 -7498.0430 -6064.3700 -292.0480 4.4551 -0.0396 39.7703 0 -1150.9399941 8.51E-9 2.373E-5 35.291632,-22.8574036,-12.4342284,-8.2174314,0.0148042,0.0363325 C01 [X(C22H22O4)] 0.0001227 0.0018267 0.9428131 @ 0.000007376 -0.000050487 -0.000009118 -0.000024534 -0.000006599 -0.000001225 0.000024877 -0.000059415 0.000012038 -0.000038904 -0.000023158 0.000018440 -0.000033041 -0.000007992 0.000003844 0.000033321 0.000009072 0.000005799 -0.000018279 0.000009638 0.000009300 0.000016883 -0.000012779 0.000013704 -0.000052760 0.000142434 -0.000019813 0.000094285 0.000070350 -0.000041821 0.000050756 -0.000061542 0.000023199 -0.000063746 -0.000002627 0.000029119 0.000047289 0.000007005 0.000006426 -0.000045685 0.000001438 0.000005411 -0.000061610 0.000007001 0.000000015 0.000058719 -0.000018013 0.000001215 -0.000011593 -0.000003078 0.000002239 0.000011852 0.000002639 0.000002831 -0.000003062 -0.000007600 -0.000011923 0.000003442 0.000010259 -0.000011872 0.000021066 0.000000555 0.000010185 -0.000021154 -0.000001342 0.000010234 -0.000009511 0.000001043 -0.000002210 0.000008881 -0.000001906 -0.000003008 -0.000008053 0.000013116 -0.000010059 0.000008015 -0.000013163 -0.000009949 0.000011335 -0.000011366 -0.000008173 -0.000001783 -0.000007032 -0.000002542 0.000001434 0.000006453 -0.000004029 -0.000010494 0.000008964 -0.000008779 0.000002811 0.000011490 -0.000002646 -0.000010388 -0.000000603 0.000001643 0.000011130 -0.000002072 0.000003341 0.000000585 -0.000010426 -0.000001816 -0.000002312 0.000001503 -0.000002688 0.000002262 -0.000003331 -0.000002386 0.000000852 0.000008792 -0.000006822 -0.000001117 -0.000008537 -0.000006416 -0.000001992 0.000006354 0.000003739 0.000002285 -0.000007410 0.000004128 0.000000016 0.000004766 0.000000888 0.000000473 -0.000002948 0.000001358 0.000001053 -0.000001548 -0.000000374 -0.000001026 0.000000539 -0.000000542 0.000001229 0.000006219 0.000003016 -0.000001289 -0.000004976 0.000002913 -0.000000255 -0.000005859 -0.000003355 0.000000363 0.000006182 -0.000003460 328.2329999999998 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,15,16,11,12,7,8,13,14,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3;s2s4;s9;s10;;;s11s13;s12s14;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000265821 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,15,16,11,12,7,8,13,14,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3;s2s4;s9;s10;;;s11s13;s12s14;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24214.inp" -scrdir="/scratch/" chk=000265821-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 000265821 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000026 0.012399 0.005248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.643993e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1848.4087474871 304 712 304 93 93 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,15,16,11,12,7,8,13,14,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3;s2s4;s9;s10;;;s11s13;s12s14;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.303352 0.000000 2.345004 6.821005 0.000000 6.820384 2.344989 6.537101 0.000000 2.493506 3.860387 3.350264 4.540975 0.000000 3.860323 2.493444 4.541300 3.349581 1.547196 0.000000 1.489486 5.032186 2.766149 5.538448 1.535960 2.542001 0.000000 5.032421 1.489501 5.539346 2.766068 2.542169 1.535957 3.904961 0.000000 1.407641 7.031658 1.258627 7.151675 3.240329 4.638604 2.459785 5.694117 0.000000 7.030972 1.407638 7.151653 1.258631 4.638225 3.239599 5.693107 2.459754 7.584370 0.000000 2.359132 8.322314 2.450087 8.550902 4.481104 5.962618 3.742005 6.933944 1.475446 8.959223 0.000000 8.321862 2.359155 8.550993 2.450080 5.962478 4.480793 6.933258 3.742013 8.959340 1.475446 10.341881 0.000000 4.901160 10.679247 4.404049 10.730758 6.907067 8.402292 6.267882 9.246260 3.873385 11.256333 2.542872 12.682071 0.000000 10.678563 4.901195 10.730497 4.404005 8.402079 6.906715 9.245386 6.267883 11.256094 3.873381 12.681774 2.542883 14.993589 0.000000 3.643880 9.322571 2.936802 9.307732 5.565767 7.024788 4.916015 7.914237 2.470801 9.849266 1.368497 11.270668 1.468865 13.555080 0.000000 9.321826 3.643889 9.307479 2.936762 7.024494 5.565277 7.913267 4.915984 9.849031 2.470788 11.270367 1.368498 13.555105 1.468864 12.120099 0.000000 5.263672 11.209917 5.356849 11.527734 7.400871 8.926641 6.731526 9.776683 4.551603 11.927492 3.079567 13.321600 1.426259 15.705869 2.546058 14.285729 0.000000 11.209767 5.263757 11.527940 5.356842 8.926779 7.400960 9.776391 6.731607 11.927742 4.551631 13.321753 3.079597 15.706241 1.426260 14.286107 2.546066 16.316704 0.000000 6.122184 11.658135 5.195990 11.489328 7.983067 9.440004 7.399638 10.227154 4.945114 12.126409 3.788425 13.573887 1.424918 15.815853 2.487734 14.365413 2.447841 16.613386 0.000000 11.656955 6.122190 11.488556 5.195904 9.439502 7.982386 10.225771 7.399586 12.125650 4.945082 13.573121 3.788422 15.815433 1.424916 14.364934 2.487721 16.612627 2.447841 16.554416 0.000000 6.659782 12.571404 6.714387 12.896235 8.782895 10.315001 8.133165 11.127792 5.953441 13.302766 4.484348 14.702219 2.462435 17.095199 3.826658 15.670780 1.407685 17.703849 2.820141 18.000419 0.000000 12.571205 6.659875 12.896350 6.714368 10.315126 8.782977 11.127460 8.133253 13.302926 5.953466 14.702301 4.484378 17.095495 2.462433 15.671073 3.826661 17.703799 1.407685 18.001081 2.820140 19.093203 0.000000 7.360992 12.976065 6.590967 12.865382 9.282455 10.765897 8.697935 11.529057 6.263633 13.484820 5.002271 14.934538 2.468172 17.199571 3.793366 15.746779 2.828804 17.980883 1.410348 17.949961 2.448010 19.372363 0.000000 12.974932 7.361017 12.864614 6.590884 10.765454 9.281868 11.527747 8.697909 13.484066 6.263610 14.933777 5.002275 17.199130 2.468167 15.746283 3.793354 17.980124 2.828803 17.949915 1.410345 19.371694 2.448010 19.346870 0.000000 7.595498 13.400781 7.249713 13.521092 9.641846 11.165222 9.024454 11.943910 6.692797 14.033823 5.286674 15.464804 2.851238 17.806628 4.319250 16.362960 2.450870 18.499346 2.445459 18.638552 1.417339 19.893810 1.413961 20.026505 0.000000 13.400103 7.595560 13.520744 7.249659 11.165065 9.641600 11.943081 9.024489 14.033502 6.692797 15.464444 5.286690 17.806530 2.851232 16.362834 4.319244 18.498924 2.450868 18.638827 2.445456 19.893457 1.417337 20.026808 1.413960 20.627095 0.000000 2.671468 4.124013 3.984634 5.224399 1.107694 2.189080 2.164910 2.781355 3.581085 5.141860 4.555473 6.401457 6.925302 8.913548 5.710375 7.573799 7.237685 9.309501 8.083498 10.039046 8.574814 10.691210 9.303379 11.335598 9.525457 11.634972 0.000000 2.776503 4.200026 2.854648 4.429996 1.106117 2.190126 2.165642 2.789810 3.028053 4.780198 4.270782 6.208720 6.513622 8.603774 5.151945 7.168483 7.166840 9.260727 7.458272 9.548732 8.532420 10.663316 8.782418 10.917950 9.263537 11.427493 1.787179 0.000000 4.199779 2.776443 4.429928 2.853610 2.190108 1.106109 2.789560 2.165591 4.780159 3.027051 6.208549 4.270371 8.603655 6.513139 7.168408 5.151273 9.260394 7.166942 9.548803 7.457334 10.662994 8.532505 10.917985 8.781612 11.427347 9.263189 3.105681 2.540133 0.000000 4.123879 2.671214 5.224493 3.983680 2.189042 1.107698 2.781098 2.164854 5.142003 3.579967 6.401458 4.554843 8.913595 6.924629 7.573903 5.709526 9.309302 7.237609 10.039293 8.082400 10.691015 8.574735 11.335802 9.302402 11.634975 9.524932 2.539743 3.105672 1.787179 0.000000 2.123304 5.265213 2.439035 5.325781 2.188516 2.844386 1.105070 4.255849 2.579014 5.663107 3.992453 6.899198 6.402850 9.059749 4.983471 7.726389 7.044077 9.711837 7.403274 9.921696 8.446801 11.044667 8.752340 11.233156 9.217865 11.750606 3.090186 2.490091 2.642442 3.206077 0.000000 2.055642 5.150180 3.760030 5.958402 2.195083 2.792808 1.103004 4.219595 3.288194 5.914560 4.385516 7.003515 6.916578 9.277395 5.650068 8.033555 7.212142 9.675372 8.127756 10.319279 8.586561 10.985456 9.372333 11.559990 9.579500 11.867779 2.543303 3.096279 3.130724 2.575035 1.812778 0.000000 5.150586 2.055647 5.959519 3.760109 2.792971 2.195105 4.219694 1.102998 5.915865 3.288367 7.004464 4.385615 9.278553 6.916698 8.034819 5.650178 9.675848 7.212231 10.321022 8.127916 10.985977 8.586673 11.561654 9.372505 11.868883 9.579650 2.575332 3.130903 3.096253 2.543341 4.805261 4.443988 0.000000 5.265705 2.123318 5.327077 2.439240 2.844755 2.188553 4.256075 1.105076 5.664514 2.579295 6.900244 3.992523 9.061039 6.402887 7.727783 4.983547 9.712458 7.044030 9.923589 7.403373 11.045342 8.446758 11.234967 8.752420 11.751856 9.217880 3.206550 2.642953 2.490010 3.090166 4.462163 4.805372 1.812778 0.000000 2.458570 8.553758 3.365664 9.056490 4.715116 6.204783 3.947669 7.181059 2.190345 9.329518 1.094235 10.667075 2.869709 13.063446 2.170803 11.679828 2.867071 13.600504 4.267023 14.033046 4.236310 14.973402 5.289352 15.370636 5.280937 15.813353 4.573640 4.710611 6.594026 6.490350 4.420261 4.363825 7.115030 7.283767 0.000000 8.553633 2.458629 9.056866 3.365671 6.204865 4.715129 7.180733 3.947742 9.329938 2.190358 10.667346 1.094234 13.063961 2.869728 11.680370 2.170804 13.600561 2.867117 14.034012 4.267036 14.973511 4.236362 15.371583 5.289377 15.813897 5.280977 6.490497 6.594318 4.710632 4.573441 7.283136 7.114494 4.363908 4.420272 10.887130 0.000000 3.988371 9.202445 2.574111 8.916499 5.606519 6.971740 5.031781 7.824601 2.620928 9.581073 2.101011 11.016375 2.193072 13.210163 1.100300 11.767963 3.500265 14.033161 2.654028 13.932533 4.655414 15.411255 4.062864 15.323020 4.885474 16.020925 5.924152 5.036365 6.971992 7.632647 4.894631 5.889529 8.069558 7.516138 3.105435 11.520502 0.000000 9.201339 3.988343 8.915889 2.574039 6.971202 5.605716 7.823243 5.031686 9.580480 2.620893 11.015757 2.101006 13.209924 2.193068 11.767671 1.100300 14.032535 3.500269 13.932765 2.654004 15.410733 4.655409 15.323287 4.062838 16.020829 4.885456 7.632379 6.971906 5.035233 5.922935 7.514282 8.067873 5.889648 4.894770 11.519653 3.105431 11.325903 0.000000 4.675276 10.660712 5.236332 11.172303 6.860781 8.375311 6.164720 9.253430 4.237070 11.467451 2.799414 12.822068 2.189423 15.241174 2.790095 13.846057 1.095440 15.772792 3.445554 16.210068 2.166935 17.150687 3.924189 17.556883 3.438835 18.003533 6.601961 6.770806 8.792572 8.656994 6.605074 6.525037 9.088133 9.300015 2.217911 13.026344 3.871846 13.669966 0.000000 10.661037 4.675392 11.172948 5.236358 8.375740 6.861228 9.253646 6.164853 11.468163 4.237122 12.822638 2.799455 15.241904 2.189425 13.846822 2.790109 15.773132 1.095441 16.211171 3.445555 17.151057 2.166938 17.557965 3.924190 18.004268 3.438835 8.657396 8.793077 6.771371 6.602392 9.299976 9.088264 6.525072 6.604956 13.026702 2.217968 13.670978 3.871859 15.178203 0.000000 6.250678 11.469141 4.922774 11.086058 7.922564 9.307855 7.387731 10.067650 4.944601 11.817347 4.048272 13.269059 2.179759 15.426651 2.680148 13.976395 3.441156 16.299082 1.096902 16.088194 3.917041 17.677257 2.176067 17.486253 3.439245 18.242941 8.149416 7.294026 9.309474 9.988691 7.254758 8.205427 10.259450 9.673476 4.752193 13.804952 2.374293 13.471549 4.352886 15.962998 0.000000 11.467553 6.250647 11.084888 4.922658 9.307089 7.921570 10.065834 7.387621 11.816189 4.944544 13.267930 4.048254 15.425920 2.179757 13.975579 2.680128 16.298024 3.441155 16.087902 1.096901 17.676316 3.917039 17.486027 2.176064 18.242397 3.439241 9.988262 9.309227 7.292649 8.147928 9.671071 10.257223 8.205603 7.254920 13.803629 4.752190 13.470980 2.374258 15.961592 4.352885 15.562169 0.000000 7.164146 13.074736 7.510591 13.562883 9.308848 10.836198 8.653328 11.645115 6.634229 13.888744 5.161775 15.259925 3.452994 17.689607 4.714139 16.282556 2.171689 18.228703 3.915755 18.647954 1.095614 19.611546 3.440320 20.004983 2.180275 20.465953 9.000703 9.153095 11.258640 11.129097 9.059765 9.000845 11.423871 11.638095 4.705661 15.463185 5.625941 16.082716 2.490434 17.625592 5.012655 18.374043 0.000000 13.074887 7.164262 13.563297 7.510589 10.836537 9.309187 11.645156 8.653458 13.889222 6.634269 15.260305 5.161810 17.690154 3.452992 16.283118 4.714144 18.228908 2.171688 18.648845 3.915753 19.611787 1.095613 20.005870 3.440320 20.466530 2.180276 11.129445 11.259089 9.153510 9.000991 11.637843 11.423800 9.000933 9.059672 15.463385 4.705720 16.083493 5.625940 17.625493 2.490435 18.375203 5.012652 20.081359 0.000000 8.289349 13.753929 7.308963 13.505432 10.128485 11.584024 9.574540 12.313983 7.118924 14.191887 5.943338 15.650163 3.457574 17.862917 4.662216 16.406835 3.924165 18.698684 2.175086 18.555818 3.442501 20.086428 1.095363 19.956685 2.180005 20.690096 10.200740 9.559007 11.679454 12.204983 9.556025 10.294812 12.387175 11.951165 6.317864 16.136772 4.736513 15.928163 5.019552 18.318039 2.504081 18.042201 4.347704 20.754883 0.000000 13.752492 8.289364 13.504350 7.308867 11.583414 10.127715 12.312368 9.574490 14.190812 7.118893 15.649107 5.943340 17.862203 3.457573 16.406050 4.662205 18.697673 3.924165 18.555496 2.175088 20.085517 3.442499 19.956422 1.095364 20.689547 2.180002 12.204665 11.679310 9.557949 10.199523 11.948995 12.385160 10.295011 9.556148 16.135539 6.317888 15.927595 4.736487 18.316715 5.019554 18.042138 2.504084 20.753768 4.347702 20.525770 0.000000 8.656797 14.459314 8.344277 14.599531 10.708260 12.237110 10.097017 12.997423 7.781981 15.108126 6.365609 16.539961 3.946795 18.890421 5.414756 17.445492 3.442270 19.576683 3.439445 19.725511 2.183330 20.972479 2.181417 21.114625 1.095561 21.712830 10.558241 10.334487 12.515353 12.695066 10.304481 10.627852 12.892820 12.804012 6.304808 16.878989 5.960001 17.104535 4.340214 19.072137 4.345758 19.327531 2.511718 21.538040 2.514542 21.777731 0.000000 14.458641 8.656866 14.599161 8.344222 12.236969 10.708043 12.996610 10.097061 15.107784 7.781984 16.539584 6.365627 18.890296 3.946791 17.445337 5.414749 19.576248 3.442267 19.725743 3.439442 20.972111 2.183327 21.114886 2.181417 21.712801 1.095562 12.695076 12.515507 10.334174 10.557757 12.802776 12.891734 10.628010 10.304492 16.878438 6.304851 17.104590 5.959981 19.071402 4.340214 19.328019 4.345755 21.537456 2.511716 21.778232 2.514538 22.799041 0.000000 C22H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,15,16,11,12,7,8,13,14,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3;s2s4;s9;s10;;;s11s13;s12s14;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9869741 0.0330820 0.0325475 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= 20100 NPrTT= 102990 LenC2= 12364 LenP2D= 38129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.94D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 252 256 256 257 257 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1150.49863704964 -1150.62595982546 -0.127322775816 -1150.66535490629 -0.039395080838 -1150.24198871011 0.423366196186 -1150.90900184969 -0.667013139578 -1150.93480547038 -0.025803620691 -1150.93946452124 -0.004659050860 -1150.93971331132 -0.000248790079 -1150.93975181049 -0.000038499169 -1150.93975840233 -0.000006591840 -1150.93997547207 -0.000217069741 -1150.93997766196 -0.000002189892 -1150.93997596051 0.000001701445 -1150.93997807997 -0.000002119457 -1150.93997818302 -0.000000103051 -1150.93997818428 -0.000000001262 -1150.93997818437 -0.000000000083 -1150.93997818438 -0.000000000010 -1150.93997818 18 1.145181978446e+03 -6.379679675451e+03 2.235148971333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523308 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= 490000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 1.32D+03 2.32D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 3.26D+02 3.88D+00. 144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.01D+00 8.13D-02. 144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 5.48D-04 1.83D-03. 94 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.39D-07 2.63D-05. 8 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.19D-11 2.12D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 4.10D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.16D-14 Solved reduced A of dimension 680 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 519.505 -0.041 237.870 -53.250 -0.036 127.717 836.996 -0.081 535.766 -117.147 -0.145 199.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4150.399S Sun Mar 4 18:45:29 2018 -18.79853 -18.79853 -18.75051 -18.75051 -10.02119 -10.02119 -9.95055 -9.95055 -9.93062 -9.93062 -9.92761 -9.92761 -9.92046 -9.92046 -9.91935 -9.91935 -9.91910 -9.91910 -9.91902 -9.91902 -9.91833 -9.91833 -9.91757 -9.91757 -9.90197 -9.90189 -0.99596 -0.99589 -0.91998 -0.91984 -0.79254 -0.79254 -0.74138 -0.73769 -0.72918 -0.69319 -0.68819 -0.68736 -0.68210 -0.66304 -0.62047 -0.59266 -0.57454 -0.55968 -0.55780 -0.54598 -0.52625 -0.52498 -0.49152 -0.48427 -0.47312 -0.47293 -0.46000 -0.45555 -0.43289 -0.42435 -0.41662 -0.41557 -0.41507 -0.40592 -0.40140 -0.39593 -0.38959 -0.38731 -0.38484 -0.38393 -0.38095 -0.37323 -0.35879 -0.35617 -0.34550 -0.34367 -0.34268 -0.34041 -0.32665 -0.31908 -0.31836 -0.31538 -0.30888 -0.30815 -0.30742 -0.28802 -0.28799 -0.27889 -0.27815 -0.25246 -0.24319 -0.23928 -0.23927 -0.22353 -0.22336 -0.21540 -0.21504 -0.10255 -0.10216 -0.04940 -0.04939 -0.02625 -0.02611 0.03367 0.03385 0.05486 0.05951 0.08481 0.08597 0.08653 0.09359 0.09879 0.09882 0.10171 0.10248 0.11797 0.11825 0.12417 0.12432 0.12666 0.13100 0.13115 0.13573 0.14696 0.15126 0.15582 0.16326 0.16465 0.17208 0.17271 0.17831 0.19104 0.19169 0.20082 0.20133 0.20838 0.21369 0.21402 0.21867 0.22136 0.22825 0.23291 0.24356 0.25186 0.25460 0.25718 0.26049 0.26332 0.26590 0.27394 0.27451 0.27925 0.28029 0.28249 0.28723 0.29857 0.30272 0.30508 0.30729 0.31294 0.31313 0.31952 0.33089 0.33344 0.33512 0.33687 0.33771 0.34581 0.35053 0.35382 0.35716 0.35981 0.36099 0.36743 0.36922 0.37948 0.38339 0.38381 0.38585 0.39364 0.40066 0.40584 0.40751 0.41037 0.41186 0.41684 0.41921 0.41948 0.43209 0.43218 0.43328 0.44096 0.44552 0.45036 0.45591 0.45962 0.47338 0.47516 0.47974 0.48066 0.49349 0.49431 0.51933 0.52030 0.53528 0.53820 0.55012 0.55046 0.57811 0.57854 0.58249 0.60217 0.60244 0.62599 0.62679 0.65432 0.65451 0.68638 0.68819 0.69716 0.72287 0.72656 0.72899 0.73010 0.73568 0.75132 0.77139 0.79083 0.81530 0.81658 0.82432 0.83192 0.84609 0.87677 0.88002 0.89441 0.89646 0.90567 0.90962 0.91530 0.91809 0.93324 0.94741 0.94901 0.96334 0.97478 0.97616 0.97714 0.97989 1.00821 1.02164 1.02957 1.02969 1.05233 1.07327 1.08785 1.11098 1.11603 1.14120 1.14599 1.14870 1.15252 1.15430 1.17664 1.17791 1.26183 1.27575 1.27775 1.28005 1.28945 1.28968 1.32739 1.33522 1.41403 1.42455 1.42604 1.47379 1.47390 1.67959 1.69557 1.76082 1.76900 22.26129 22.27010 22.42883 22.42982 22.48046 22.50167 22.50211 22.54174 22.54174 22.54811 22.58816 22.58903 22.61801 22.64401 22.64404 22.66200 22.67762 22.67789 22.73605 22.73616 22.76748 22.76759 41.52233 41.52378 41.55833 41.55843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.273609 -0.273594 -0.255782 -0.255789 -0.372762 -0.372703 -0.314922 -0.314981 0.224194 0.224250 -0.358291 -0.358344 0.476068 0.476066 -0.252469 -0.252466 -0.365645 -0.365643 -0.382533 -0.382533 -0.235775 -0.235776 -0.232632 -0.232633 -0.232305 -0.232303 0.204025 0.242529 0.242578 0.204017 0.234724 0.222869 0.222874 0.234729 0.248956 0.248958 0.259592 0.259593 0.231208 0.231209 0.237274 0.237275 0.230063 0.230064 0.231892 0.231892 0.233296 0.233296 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 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.273609 -0.273594 -0.255782 -0.255789 0.073792 0.073892 0.142671 0.142623 0.224194 0.224250 -0.109336 -0.109386 0.476068 0.476066 0.007123 0.007127 -0.134437 -0.134434 -0.145259 -0.145258 -0.005712 -0.005712 -0.000741 -0.000742 0.000991 0.000993 0.00000 1.29719558e-06 -9.42820764e-01 1.28671024e-03 5.19504811e+02 -4.08193628e-02 2.37869905e+02 -5.32498772e+01 -3.56566788e-02 1.27716975e+02 -0.0008 0.0004 0.0011 3.3417 3.8138 10.8683 11.0591 18.6932 21.5190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8628 13.6959 21.5177 25.9820 31.0419 46.5068 46.5418 74.0291 86.6816 92.2405 93.5971 109.1519 116.8872 127.8021 150.6754 202.6869 206.7702 219.8775 223.1852 262.1622 279.7991 281.0548 288.3589 318.9113 362.7789 387.3406 402.9546 402.9638 457.8491 491.1042 491.4458 512.2934 534.1439 575.3346 584.4025 615.9512 616.0275 671.2797 671.8251 675.5703 676.8084 698.3602 698.4703 763.5486 775.0764 775.1310 801.3163 810.7704 819.7813 848.3832 848.3891 890.4149 890.5724 893.6683 899.6048 928.8839 928.8906 936.0991 964.7833 980.5551 980.5599 983.9257 988.8483 989.2621 997.5345 997.5424 1014.5178 1014.6021 1026.3157 1026.5593 1043.4061 1045.7936 1083.7761 1083.7927 1089.7196 1116.8502 1126.8613 1156.4090 1174.4942 1174.5101 1191.3776 1191.4646 1202.4586 1218.3330 1218.4386 1256.5573 1276.8503 1291.9542 1298.2462 1298.4449 1303.8908 1305.4723 1306.3059 1336.1752 1336.2685 1340.1472 1377.2814 1381.5580 1388.2059 1388.5852 1440.8157 1440.8516 1451.6792 1455.2038 1474.3920 1486.0516 1486.1890 1487.0633 1582.4765 1582.5065 1604.4610 1605.4756 1615.6651 1616.4526 1646.5182 1647.3827 2989.1024 2995.5436 3020.6337 3022.0413 3040.4792 3061.6946 3098.4428 3100.3063 3100.3436 3102.6826 3123.8702 3123.8744 3129.5360 3129.5386 3141.6797 3141.6855 3152.4876 3152.4962 3160.8149 3160.8395 3167.7381 3167.7642 5.9931 6.2562 4.2298 6.8135 4.7224 5.6851 6.0883 5.2312 3.9103 4.9260 5.3065 3.4583 2.0182 3.4356 3.0668 4.1390 4.4770 4.7355 4.9856 5.3412 2.9677 3.1367 4.3393 4.0303 3.9738 5.3603 2.7533 2.7547 4.2601 2.8944 2.8540 5.1475 5.3859 6.3023 5.3023 6.4229 6.4062 4.9227 4.8067 4.2861 4.7984 1.6687 1.6741 1.0938 1.9590 1.9587 2.2555 5.3812 1.8899 1.2796 1.2796 1.9313 1.8198 4.5455 4.2953 1.4660 1.4661 1.4444 5.8920 1.3899 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