Gaussian 09 GINC-KIMIK2028 CBGUSER 000149705 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,19,17,16,14,12,13,15,11,10,18,20,8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s6;s8s12;s9s13;s7;s8;s1s9;s16s17;s1s2;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21702.inp" -scrdir="/scratch/" chk=000149705.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149705 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 21 21 21 18 20 20 4 5 6 7 8 9 10 12 13 11 16 14 17 15 18 11 22 23 14 24 15 25 26 27 19 28 19 29 30 31 32 21 33 34 35 1.4203 1.3682 1.2236 1.417 1.4144 1.4144 1.4143 1.4144 1.4025 1.4014 1.4013 1.4025 1.4014 1.4025 1.4014 1.4024 1.3939 1.4975 1.3962 1.0857 1.0883 1.3963 1.0882 1.3938 1.0879 1.0882 1.0872 1.3939 1.0879 1.3939 1.088 1.0988 1.095 1.0862 1.4986 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 5 3 3 7 3 3 9 3 3 12 4 4 11 4 4 14 5 5 15 5 5 11 7 7 10 6 6 14 6 6 15 8 8 12 9 9 13 7 7 19 8 8 19 1 1 1 9 9 30 16 16 17 1 1 2 20 20 20 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 5 6 6 7 8 8 9 10 10 12 13 13 11 16 16 14 17 17 15 18 18 11 22 22 10 23 23 14 24 24 15 25 25 12 26 26 13 27 27 19 28 28 19 29 29 9 30 31 30 31 31 17 32 32 2 21 21 33 34 35 34 35 35 115.8528 119.9863 119.9856 120.0281 119.9893 119.9826 120.0281 119.3051 119.2233 121.4716 119.2294 119.3017 121.4689 119.2278 119.3068 121.4653 119.231 119.2985 121.4705 120.5767 122.0737 117.3497 120.7929 122.6863 116.511 120.7803 120.4898 118.7295 120.788 120.5344 118.6777 120.5798 120.5896 118.8306 120.7833 120.5301 118.6866 120.2087 120.8934 118.8976 120.5838 120.6051 118.8112 120.5887 120.6025 118.8087 109.1605 108.6738 111.3291 109.2516 112.8438 105.4389 120.1941 119.9067 119.8992 126.0068 109.946 124.0472 109.7961 109.7947 109.3839 110.6422 108.5995 108.5927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 18 18 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 3 3 13 13 3 3 12 12 4 4 16 16 4 4 11 11 4 4 17 17 4 4 14 14 5 5 18 18 5 5 5 15 15 15 5 5 22 22 6 6 24 24 6 6 25 25 7 7 28 28 8 8 29 29 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 20 20 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 18 18 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 21 21 9 30 31 2 21 7 8 7 8 9 10 9 10 12 13 12 13 11 16 11 16 14 17 14 17 15 18 15 18 11 22 11 22 14 24 14 24 15 25 15 25 10 23 10 23 19 28 19 28 12 26 12 26 19 29 19 29 13 27 13 27 1 30 31 1 30 31 7 23 7 23 8 26 8 26 9 27 9 27 17 32 17 32 16 32 16 32 33 34 35 33 34 35 179.9955 60.9252 -54.7731 0.0126 179.9806 0.0115 179.9996 -179.9988 -0.0108 179.9957 -0.0112 0.0061 179.9991 0.0091 -179.9893 179.9987 0.0003 -0.0114 179.9947 -179.9995 0.0066 0.0108 -179.9919 179.9989 -0.0039 -0.0073 179.9981 179.9998 0.0052 0.011 178.8371 -179.9961 -1.17 -0.0077 179.9976 179.9907 -0.0041 -0.0057 179.949 179.996 -0.0494 0.0112 -179.7551 -179.995 0.2386 -0.006 179.9903 -179.9997 -0.0034 -0.0094 179.999 179.9934 0.0018 0.0003 179.9989 179.9975 -0.0039 0.0021 -179.784 179.9969 0.2109 89.9933 -151.2961 -34.3533 -90.0015 28.7091 145.6519 -0.0112 179.7592 -178.907 0.8634 0.008 179.9997 -179.9972 -0.0054 0.0045 179.7948 -179.9509 -0.1606 0.0025 -179.9985 -179.9938 0.0051 0.0004 -179.9986 -179.9982 0.0028 60.9057 -60.948 179.9835 -119.1256 119.0208 -0.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10468 LenP2D= 34226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.82D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00277 0.01053 0.01601 0.01880 0.01904 0.01925 0.01963 0.01998 0.02004 0.02027 0.02051 0.02066 0.02085 0.02092 0.02093 0.02101 0.02106 0.02112 0.02115 0.02118 0.02141 0.02152 0.02168 0.02172 0.02450 0.02705 0.04866 0.05647 0.06834 0.06905 0.08523 0.10942 0.13220 0.13988 0.15695 0.15920 0.15992 0.16000 0.16000 0.16000 0.16002 0.16017 0.16052 0.16183 0.16515 0.18979 0.19730 0.21383 0.22151 0.22362 0.22585 0.22725 0.23526 0.24244 0.24484 0.24731 0.24972 0.25004 0.26906 0.30706 0.31198 0.33504 0.33744 0.34082 0.34273 0.34337 0.34530 0.34566 0.34995 0.35022 0.35031 0.35050 0.35057 0.35071 0.35139 0.35256 0.35530 0.36272 0.37431 0.39558 0.40938 0.41116 0.41839 0.43124 0.43448 0.44111 0.44592 0.44703 0.45127 0.45204 0.45373 0.45605 0.45893 0.46246 0.46417 0.47025 0.54776 0.82685 RFO step: Lambda=-8.81364073D-08. 1 2 3 0.00085945 0.00000128 0.00000000 0.00000119 0.00000002 0.00000002 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 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 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 2.86188 2.64015 2.37134 2.71923 2.73368 2.72880 2.72486 2.72853 2.70835 2.74106 2.73491 2.68261 2.73094 2.68644 2.73482 2.68557 2.67659 2.85339 2.61446 2.06889 2.07195 2.61244 2.07171 2.65797 2.07100 2.07188 2.07235 2.66582 2.07155 2.66719 2.07170 2.08169 2.08426 2.06992 2.86023 2.08643 2.07685 2.08543 2.05330 2.10047 2.08377 2.09893 2.09678 2.10028 2.08612 2.07791 2.06272 2.14255 2.08106 2.07778 2.12434 2.06741 2.08389 2.13188 2.07453 2.08205 2.12661 2.08538 2.13399 2.06381 2.11625 2.08547 2.08144 2.12272 2.06697 2.09348 2.11504 2.06462 2.10353 2.10149 2.08353 2.09816 2.11169 2.06756 2.10394 2.12486 2.07303 2.08529 2.10587 2.07999 2.09733 2.10702 2.07985 2.09631 1.92717 1.81050 1.88100 1.93245 1.98602 1.91792 2.10142 2.09108 2.09068 2.15906 1.93411 2.19001 1.90720 1.94286 1.90661 1.91571 1.87231 1.91775 -2.05798 2.15416 0.12097 0.00963 -3.13074 0.00094 3.14099 -3.13879 0.00126 -3.13712 0.00310 0.00259 -3.14037 -0.00199 3.13660 3.14146 -0.00314 -0.00229 3.13996 3.14084 -0.00011 0.00058 -3.14056 3.14064 -0.00051 0.00055 3.13811 -3.13961 -0.00205 -0.00599 3.12729 3.13418 -0.01573 0.00087 -3.14108 -3.13763 0.00360 0.00053 -3.13772 3.13904 0.00079 -0.00056 -3.13917 3.14037 0.00175 0.00038 3.14116 -3.14053 0.00024 -0.00174 3.14088 3.13939 -0.00117 0.00086 -3.14135 -3.14028 0.00070 -0.00322 -3.14131 -3.14094 0.00415 1.48561 -2.80249 -0.63214 -1.65997 0.33512 2.50546 0.00477 -3.13984 -3.12852 0.01006 0.00102 3.14156 -3.14021 0.00033 0.00268 3.14075 3.14091 -0.00421 -0.00004 3.14123 -3.14081 0.00047 -0.00059 3.14132 -3.14156 0.00035 2.08043 -0.03834 -2.15929 -1.05992 3.10449 0.98355 -0.00007 0.00009 0.00008 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00247 -0.00240 -0.00236 -0.00267 -0.00260 -0.00256 2.86131 2.64035 2.37142 2.71921 2.73371 2.72886 2.72491 2.72858 2.70832 2.74109 2.73495 2.68260 2.73096 2.68643 2.73486 2.68555 2.67655 2.85343 2.61441 2.06888 2.07197 2.61240 2.07172 2.65797 2.07100 2.07189 2.07236 2.66580 2.07156 2.66718 2.07171 2.08178 2.08430 2.06992 2.86017 2.08646 2.07687 2.08540 2.05364 2.10050 2.08380 2.09889 2.09680 2.10030 2.08609 2.07794 2.06266 2.14258 2.08101 2.07778 2.12439 2.06738 2.08391 2.13190 2.07449 2.08205 2.12665 2.08537 2.13376 2.06404 2.11631 2.08540 2.08145 2.12272 2.06692 2.09354 2.11507 2.06456 2.10356 2.10149 2.08348 2.09820 2.11171 2.06752 2.10396 2.12488 2.07298 2.08532 2.10586 2.07994 2.09738 2.10703 2.07979 2.09636 1.92690 1.81106 1.88117 1.93240 1.98586 1.91774 2.10143 2.09108 2.09068 2.15900 1.93401 2.19017 1.90722 1.94282 1.90658 1.91565 1.87240 1.91776 -2.05897 2.15306 0.11971 0.01011 -3.13046 0.00090 3.14096 -3.13888 0.00118 -3.13737 0.00301 0.00239 -3.14041 -0.00189 3.13673 3.14151 -0.00305 -0.00217 3.13995 3.14095 -0.00012 0.00059 -3.14058 3.14065 -0.00051 0.00066 3.13841 -3.13967 -0.00191 -0.00584 3.12787 3.13449 -0.01497 0.00084 -3.14112 -3.13771 0.00352 0.00064 -3.13781 3.13919 0.00074 -0.00061 -3.13932 3.14044 0.00173 0.00042 3.14117 -3.14063 0.00012 -0.00168 3.14090 3.13948 -0.00113 0.00087 -3.14133 -3.14028 0.00070 -0.00313 -3.14126 -3.14104 0.00402 1.48532 -2.80228 -0.63233 -1.66006 0.33552 2.50547 0.00470 -3.13982 -3.12903 0.00963 0.00097 3.14155 -3.14025 0.00033 0.00248 3.14059 3.14091 -0.00418 -0.00007 3.14124 -3.14081 0.00050 -0.00058 3.14129 -3.14156 0.00032 2.07796 -0.04074 -2.16165 -1.06259 3.10190 0.98099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.006982 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317073e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 21 21 21 18 20 20 4 5 6 7 8 9 10 12 13 11 16 14 17 15 18 11 22 23 14 24 15 25 26 27 19 28 19 29 30 31 32 21 33 34 35 1.5144 1.3971 1.2549 1.439 1.4466 1.444 1.4419 1.4439 1.4332 1.4505 1.4473 1.4196 1.4451 1.4216 1.4472 1.4211 1.4164 1.5099 1.3835 1.0948 1.0964 1.3824 1.0963 1.4065 1.0959 1.0964 1.0966 1.4107 1.0962 1.4114 1.0963 1.1016 1.1029 1.0954 1.5136 1.1041 1.099 1.1036 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 4 4 5 3 3 7 3 3 9 3 3 12 4 4 11 4 4 14 5 5 15 5 5 11 7 7 10 6 6 14 6 6 15 8 8 12 9 9 13 7 7 19 8 8 19 1 1 1 9 9 30 16 16 17 1 1 2 20 20 20 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 5 6 6 7 8 8 9 10 10 12 13 13 11 16 16 14 17 17 15 18 18 11 22 22 10 23 23 14 24 24 15 25 25 12 26 26 13 27 27 19 28 28 19 29 29 9 30 31 30 31 31 17 32 32 2 21 21 33 34 35 34 35 35 117.6456 120.3483 119.3915 120.2601 120.1365 120.3374 119.5261 119.0556 118.1852 122.7592 119.2358 119.0481 121.7159 118.454 119.398 122.148 118.8616 119.2927 121.8456 119.4834 122.2685 118.2476 121.252 119.4888 119.2575 121.6232 118.4289 119.9477 121.1827 118.294 120.5232 120.4065 119.3774 120.2157 120.9909 118.4623 120.5468 121.7457 118.7758 119.4781 120.6573 119.1748 120.1679 120.7234 119.1669 120.1097 110.4189 103.7338 107.7734 110.7213 113.7908 109.8885 120.4024 119.8102 119.7874 123.7049 110.8165 125.4785 109.2743 111.3177 109.2409 109.7619 107.2753 109.8792 -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 = -0.0001|-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 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 20 20 20 18 18 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 3 3 13 13 3 3 12 12 4 4 16 16 4 4 11 11 4 4 17 17 4 4 14 14 5 5 18 18 5 5 5 15 15 15 5 5 22 22 6 6 24 24 6 6 25 25 7 7 28 28 8 8 29 29 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 20 18 18 18 20 20 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 18 18 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 21 9 30 31 2 21 7 8 7 8 9 10 9 10 12 13 12 13 11 16 11 16 14 17 14 17 15 18 15 18 11 22 11 22 14 24 14 24 15 25 15 25 10 23 10 23 19 28 19 28 12 26 12 26 19 29 19 29 13 27 13 27 1 30 31 1 30 31 7 23 7 23 8 26 8 26 9 27 9 27 17 32 17 32 16 32 16 32 33 34 35 33 34 -117.9136 123.4245 6.9308 0.5517 -179.3784 0.054 179.9655 -179.8395 0.072 -179.744 0.1775 0.1485 -179.93 -0.1138 179.7137 179.9926 -0.1799 -0.131 179.9062 179.9568 -0.006 0.0335 -179.941 179.9455 -0.029 0.0313 179.8003 -179.8864 -0.1174 -0.343 179.1803 179.5753 -0.9013 0.0498 -179.9709 -179.7729 0.2064 0.0305 -179.778 179.8536 0.0451 -0.0319 -179.8614 179.9299 0.1003 0.022 179.975 -179.9394 0.0136 -0.0998 179.9592 179.874 -0.067 0.049 -179.9861 -179.9247 0.0401 -0.1843 -179.9838 -179.9626 0.2379 85.1189 -160.5709 -36.2192 -95.1094 19.2009 143.5525 0.2735 -179.8995 -179.2509 0.5761 0.0583 179.9981 -179.9206 0.0191 0.1537 179.9518 179.9606 -0.2413 -0.0025 179.9793 -179.9551 0.0268 -0.0336 179.9845 -179.9981 0.02 119.1997 -2.197 -123.7183 -60.7289 177.8745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13234 0.85930 0.95244 0.86604 1.07418 1.22846 1.15171 0.21982 0.41156 0.31325 1.13249 0.85920 0.97545 0.84399 1.19765 1.04390 1.15527 0.37914 0.37855 0.26484 1.17422 0.81358 0.75057 0.43872 0.93137 0.93365 0.79236 -0.04173 -0.02106 0.20906 1.17422 0.81358 0.74987 0.46363 0.93046 0.93339 0.79261 -0.03469 -0.00150 0.20404 1.17424 0.81367 0.75651 0.41096 0.93364 0.93939 0.78820 -0.22932 -0.10184 0.19599 1.17426 0.81374 0.75921 0.38292 0.93999 0.93328 0.78395 -0.07398 -0.40409 0.18187 1.17426 0.81374 0.75911 0.37625 0.93955 0.93309 0.78469 -0.07333 -0.40710 0.18559 1.17426 0.81375 0.75923 0.37120 0.93220 0.94033 0.78463 -0.31342 -0.14354 0.17952 1.17427 0.81378 0.75169 0.38901 0.90460 0.93087 0.79227 -0.24491 -0.06425 0.20129 1.17431 0.81392 0.74786 0.57719 0.94549 0.92874 0.76726 0.18370 0.07619 0.24761 1.17434 0.81391 0.74914 0.57397 0.92445 0.94664 0.76081 0.14377 0.21431 0.24512 1.17433 0.81393 0.74926 0.56816 0.92313 0.94636 0.76492 0.11976 0.20839 0.24366 1.17432 0.81393 0.75012 0.55726 0.92435 0.94350 0.76838 0.13803 0.19029 0.24661 1.17434 0.81393 0.74965 0.57334 0.94237 0.92683 0.76375 0.22823 0.09184 0.24578 1.17435 0.81395 0.75233 0.55574 0.93954 0.93385 0.76359 0.20298 0.06745 0.23769 1.17433 0.81395 0.75163 0.55144 0.92352 0.94396 0.76707 0.10515 0.19778 0.24569 1.17433 0.81396 0.75153 0.55302 0.93416 0.93242 0.76749 0.15254 0.14380 0.24707 1.17424 0.81409 0.73745 0.70586 0.89364 0.97933 0.78280 0.10677 0.23921 0.07079 1.17436 0.81409 0.75338 0.52528 0.93739 0.93278 0.76112 0.09677 0.01921 0.23362 1.17458 0.81406 0.81253 0.18994 0.79792 0.74085 0.93010 0.08326 0.13812 0.04338 1.17413 0.81430 0.72879 0.70083 0.94111 0.94137 0.88208 0.20467 0.21206 0.15860 0.52171 0.23934 0.51961 0.23791 0.51963 0.23538 0.51977 0.23479 0.51951 0.23732 0.52044 0.23600 0.51997 0.23219 0.51980 0.23408 0.51741 0.23583 0.51797 0.24251 0.52065 0.24543 0.50777 0.24563 0.50769 0.24522 0.50846 0.24822 1.9368 0.4899 1.3027 2.3850 -118.9640 -105.3269 -125.3562 -3.9205 -7.3234 -0.9156 -2.4150 11.2221 -8.8071 -3.9205 -7.3234 -0.9156 150.1363 8.1025 -2.7823 19.6496 22.1280 77.6248 -10.7824 -0.3785 0.4206 17.2959 -7048.1483 -1698.1043 -399.1170 -165.0272 -322.7151 -41.6481 22.2945 -1.3892 -2.8212 -1370.3433 -1251.1254 -415.8507 -69.2753 7.9370 7.6866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,19,17,16,14,12,13,15,11,10,18,20,8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s6;s8s12;s9s13;s7;s8;s1s9;s16s17;s1s2;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339293 0.000000 4.590880 5.456590 0.000000 5.687093 6.148125 1.438954 0.000000 3.324112 4.054057 1.446604 2.503342 0.000000 5.113224 6.437037 1.444020 2.489040 2.506628 0.000000 5.804794 5.706673 2.496635 1.441932 2.893797 3.810763 0.000000 6.973111 7.575441 2.500835 1.443873 3.824622 2.876954 2.493192 0.000000 2.483761 3.860752 2.482039 3.802382 1.433198 2.870335 4.326732 4.982813 0.000000 3.547168 3.369207 2.485715 2.858987 1.450505 3.815189 2.469665 4.302784 2.531363 0.000000 4.840004 4.369783 2.853043 2.480584 2.469886 4.297055 1.445149 3.802976 3.790570 1.383514 0.000000 6.516727 7.808303 2.494219 2.857082 3.821734 1.447253 4.298888 2.462894 4.317465 4.979428 5.158119 0.000000 4.587515 6.284394 2.468000 3.779742 2.862284 1.419577 4.964586 4.296475 2.465949 4.312050 5.141079 2.503968 0.000000 7.299564 8.285786 2.869348 2.489263 4.315912 2.465266 3.808008 1.447203 5.159828 5.168303 4.969678 1.382443 3.765319 0.000000 3.350137 5.140049 2.833035 4.271919 2.461381 2.452493 5.156943 5.146280 1.416389 3.809774 4.930869 3.786758 1.406538 4.917753 0.000000 7.142791 6.838004 3.789124 2.472358 4.315324 4.961335 1.421601 2.851383 5.748115 3.773591 2.509134 5.136738 6.227040 4.298433 6.539933 0.000000 8.103760 8.433780 3.790906 2.472313 4.975633 4.297999 2.849851 1.421140 6.247486 5.140753 4.294722 3.766255 5.717449 2.506866 6.530925 2.448958 0.000000 1.514442 2.811966 3.887530 5.080623 2.577736 4.378831 5.305251 6.366826 1.509948 3.024759 4.408222 5.826078 3.824255 6.650029 2.512070 6.699633 7.552882 0.000000 8.175662 8.114918 4.287993 2.849042 5.170373 5.154112 2.460927 2.461962 6.564206 4.930584 3.795643 4.924851 6.537926 3.796106 7.120922 1.410693 1.411416 7.693152 0.000000 1.397105 1.254857 5.307873 6.162116 3.967402 6.094640 5.952877 7.527032 3.522382 3.656931 4.776971 7.471201 5.785853 8.075353 4.615298 7.166398 8.496349 2.491774 8.339620 0.000000 2.397029 2.463790 6.327547 7.119393 5.125996 7.035723 6.905472 8.408252 4.704886 4.843067 5.807933 8.337142 6.708671 8.928021 5.616874 8.028975 9.330302 3.815029 9.162519 1.513566 0.000000 3.060374 2.354659 3.479548 3.953710 2.205900 4.705227 3.455408 5.397450 2.776480 1.094810 2.143195 5.961901 4.965103 6.238715 4.182569 4.650450 6.205372 2.674821 5.897936 2.876370 4.161071 0.000000 5.361412 4.405521 3.949437 3.467863 3.463662 5.393434 2.190726 4.679163 4.680279 2.151930 1.096431 6.224410 6.213136 5.941629 5.912204 2.734073 4.925639 5.050063 4.138752 5.018091 5.977774 2.465960 0.000000 7.102812 8.599805 3.477476 3.953229 4.693665 2.191009 5.395099 3.461247 4.941411 5.949730 6.223583 1.096300 2.723974 2.156966 4.124705 6.209033 4.660632 6.416934 5.906389 8.170473 8.989023 6.882698 7.298911 0.000000 5.399922 7.253050 3.461716 4.662887 3.958180 2.177760 5.938312 4.933168 3.454978 5.407967 6.211000 2.732017 1.095928 4.108847 2.175066 7.134577 6.337112 4.687096 7.301219 6.674697 7.514036 6.045575 7.290543 2.492252 0.000000 8.365405 9.371867 3.965640 3.475185 5.412232 3.463179 4.681924 2.192909 6.231681 6.233760 5.940190 2.157292 4.658395 1.096392 5.898417 4.926296 2.730427 7.729157 4.136334 9.149626 9.961010 7.312278 6.860061 2.496473 4.818789 0.000000 3.421909 5.423746 3.929674 5.368555 3.449581 3.442169 6.227501 6.215128 2.168919 4.695091 5.905681 4.668842 2.167725 5.888535 1.096639 7.620730 7.610087 2.684401 8.217548 4.789259 5.705893 4.886648 6.837191 4.820403 2.497733 6.818338 0.000000 7.503417 6.858094 4.670449 3.463368 4.950195 5.936014 2.177611 3.947598 6.367984 4.116240 2.737949 6.207409 7.136758 5.394645 7.306506 1.096218 3.442059 7.135616 2.178535 7.326780 8.150474 4.805463 2.504384 7.287074 8.090870 6.006018 8.361222 0.000000 9.073233 9.502718 4.673847 3.463901 5.950009 4.934029 3.946145 2.177177 7.155162 6.211431 5.391009 4.109006 6.335879 2.732595 7.293221 3.441622 1.096297 8.515652 2.178628 9.522100 10.322042 7.284297 6.005721 4.820656 6.812430 2.496816 8.345068 4.346536 0.000000 2.073441 3.565435 4.628196 5.921691 3.462183 4.846992 6.277864 7.124085 2.161128 4.070718 5.448145 6.267327 4.004599 7.238276 2.606822 7.684554 8.377453 1.101583 8.618119 3.164274 4.347945 3.728915 6.106180 6.706414 4.675406 8.285893 2.331993 8.161354 9.293985 0.000000 2.128328 2.302250 4.218117 5.219280 2.812889 4.952883 5.186267 6.585855 2.200013 2.780946 4.100988 6.377450 4.603810 7.052898 3.390127 6.513689 7.655278 1.102945 7.623699 2.510173 4.003710 2.155899 4.566888 7.066665 5.528663 8.143641 3.654559 6.813627 8.668758 1.804612 0.000000 9.188380 8.997755 5.383346 3.944395 6.238774 6.222230 3.450545 3.451086 7.643124 5.902234 4.679935 5.895760 7.616133 4.678433 8.216267 2.173979 2.174383 8.737077 1.095353 9.274247 10.053010 6.817017 4.838737 6.827013 8.352423 4.833519 9.312889 2.506114 2.505534 9.678160 8.620629 0.000000 3.123761 2.807481 7.317091 8.122378 6.049104 8.026293 7.848198 9.442780 5.543774 5.696614 6.667407 9.360492 7.625605 9.976330 6.449514 8.953788 10.355559 4.451881 10.137211 2.147824 1.104094 4.889074 6.738588 9.997709 8.406442 11.020670 6.423731 9.004417 11.364059 4.827749 4.513316 11.010430 0.000000 2.426461 3.340737 6.330052 7.225870 5.252748 6.836615 7.211661 8.422888 4.681346 5.251573 6.268091 8.093581 6.386624 8.783549 5.347481 8.380729 9.424519 3.940880 9.405008 2.169833 1.099019 4.736906 6.588901 8.641618 7.079999 9.782771 5.333802 8.621284 10.360237 4.338990 4.406449 10.329988 1.802057 0.000000 3.152176 2.781881 6.404021 6.995412 5.296852 7.238759 6.632563 8.254960 5.162315 4.819519 5.558039 8.458738 7.112935 8.895600 6.157259 7.621666 9.044341 4.480193 8.764139 2.146999 1.103562 4.199635 5.604612 9.183189 7.970053 9.900410 6.403486 7.653935 10.034125 5.178582 4.578588 9.583759 1.777789 1.802918 0.000000 0.5679528 0.2107503 0.1636677 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10558 LenP2D= 34489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -881.428007213903 -881.534655400128 -0.106648186225 -881.604666729344 -0.070011329216 -881.051898938533 0.552767790811 -881.698838515175 -0.646939576642 -881.744808491524 -0.045969976349 -881.747035811527 -0.002227320002 -881.747174236122 -0.000138424596 -881.747267861377 -0.000093625255 -881.747274116168 -0.000006254791 -881.747263820140 0.000010296028 -881.747263734020 0.000000086121 -881.747264164804 -0.000000430784 -881.747264245353 -0.000000080549 -881.747264275376 -0.000000030023 -881.747264275870 -0.000000000494 -881.747264276016 -0.000000000146 -881.747264276057 -0.000000000041 -881.747264276045 0.000000000012 -881.747264276 19 8.788874231464e+02 -5.091356787477e+03 1.811665874386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.62005821e-01 1.92758299e-01 5.12528454e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001069260 -0.004265022 0.026867317 -0.012614237 -0.004537590 -0.042573012 0.006636892 -0.005993159 0.000231488 -0.007546943 0.005405207 -0.000740228 -0.008189016 0.009904785 -0.000416350 -0.013032567 0.005665026 -0.001451742 0.013987625 -0.006344885 0.001571861 0.010315425 -0.010914623 0.000698301 -0.019881997 0.001399973 -0.003776222 0.015177829 -0.042685593 -0.000117352 -0.038009959 -0.001654517 -0.006458109 0.039998530 0.003412535 0.006886919 -0.007022305 0.011204176 0.000269556 -0.011183061 0.039190404 0.001612473 0.002768421 0.009369151 0.001154578 0.006253137 -0.011535468 0.000042873 0.012890082 -0.001723337 0.002005941 0.014725690 0.013950965 -0.034424037 0.007068299 -0.004992632 0.000710095 -0.007798490 -0.004303852 0.037749098 -0.006920662 -0.002761751 0.001998746 -0.006609608 0.001645696 -0.000936235 0.001985718 -0.005254465 -0.000157801 -0.002041157 0.005407830 0.000136075 0.003289653 0.005273465 0.000904680 0.005708877 0.000021692 0.000966968 -0.006001220 0.001239674 -0.001100151 -0.003159833 -0.005342203 -0.000988423 0.003770141 0.004930903 0.001093184 -0.003554228 0.003396584 -0.003100552 -0.000718419 -0.006862211 -0.001696210 0.005061442 -0.003540604 0.000534932 0.002747603 0.003757100 0.006828056 0.004751043 -0.000884947 0.006688662 -0.003921965 -0.001578309 -0.001015376 0.042685593 0.012127706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.770397354097 -881.770420843365 -0.000023489268 -881.770519789397 -0.000098946032 -881.770485325407 0.000034463990 -881.770520134857 -0.000034809451 -881.770522652581 -0.000002517723 -881.770522694883 -0.000000042302 -881.770522701477 -0.000000006594 -881.770522701848 -0.000000000371 -881.770522701892 -0.000000000043 -881.770522701908 -0.000000000016 -881.770522702 11 8.773728033538e+02 -5.080916431359e+03 1.807553938147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806320 -18.761124 -10.032360 -9.957801 -9.923486 -9.922312 -9.921264 -9.921073 -9.921023 -9.919585 -9.919309 -9.912351 -9.912194 -9.911635 -9.911067 -9.910361 -9.910288 -9.909776 -9.908514 -9.908347 -9.904252 -1.004607 -0.928551 -0.815819 -0.779810 -0.758513 -0.733189 -0.711251 -0.691631 -0.680368 -0.668989 -0.656856 -0.623163 -0.573432 -0.568411 -0.563796 -0.549700 -0.508900 -0.493998 -0.471570 -0.464305 -0.463352 -0.444566 -0.439633 -0.425025 -0.419720 -0.407524 -0.396262 -0.395071 -0.390432 -0.375420 -0.371935 -0.368724 -0.361681 -0.356129 -0.353620 -0.349471 -0.332284 -0.328099 -0.327734 -0.323052 -0.310007 -0.299304 -0.291868 -0.282479 -0.269552 -0.258835 -0.249395 -0.232621 -0.230616 -0.215359 -0.184038 -0.091358 -0.058981 -0.046062 -0.042853 -0.025534 0.005509 0.043898 0.065971 0.093388 0.095908 0.101943 0.103976 0.106219 0.116367 0.119527 0.125553 0.128459 0.131194 0.142261 0.146044 0.151660 0.155576 0.165661 0.168896 0.173207 0.178066 0.186450 0.195638 0.202934 0.208833 0.216347 0.226266 0.228383 0.231315 0.247084 0.248508 0.254796 0.256263 0.260081 0.264403 0.270317 0.273465 0.281178 0.285549 0.295282 0.309737 0.314809 0.318298 0.322732 0.325644 0.331936 0.334347 0.337144 0.343351 0.348963 0.358082 0.359552 0.362946 0.366385 0.376421 0.380092 0.383623 0.385151 0.391749 0.394350 0.400953 0.407827 0.409346 0.418688 0.420125 0.427453 0.437446 0.448429 0.455809 0.462220 0.472350 0.478940 0.480100 0.493407 0.516944 0.520698 0.537813 0.543920 0.554376 0.569189 0.579538 0.584676 0.599457 0.619994 0.625363 0.628637 0.630984 0.650620 0.658608 0.665270 0.682202 0.687128 0.705821 0.721354 0.728161 0.738064 0.740331 0.768861 0.813477 0.824859 0.840362 0.859075 0.861645 0.877931 0.889631 0.908834 0.935168 0.945820 0.959911 0.969655 0.983942 0.992249 1.002714 1.005658 1.019485 1.027867 1.047692 1.059249 1.078252 1.119683 1.124404 1.132377 1.143836 1.158699 1.189247 1.195843 1.205083 1.218018 1.226622 1.249758 1.256675 1.284418 1.298801 1.342983 1.414663 1.427548 1.453038 1.486438 1.665400 1.738724 22.250077 22.357887 22.481269 22.513498 22.522288 22.573590 22.601247 22.604096 22.610138 22.630147 22.645646 22.692166 22.699074 22.726187 22.761245 22.775791 22.786576 22.791237 22.825902 41.506688 41.526314 29.115896 29.117194 15.958526 15.957322 15.953161 15.953038 15.953943 15.952007 15.953125 15.951823 15.953005 15.953670 15.954128 15.954170 15.955220 15.953780 15.954500 15.954385 15.953691 15.955041 15.953215 2.487586 2.812572 1.471521 1.505346 1.520446 1.545354 1.576480 1.585858 1.638346 1.643070 1.628395 1.656095 1.502964 1.507572 1.534941 1.462640 1.785962 1.520217 1.189908 1.264868 1.394959 1.354711 1.486629 1.301430 1.618794 1.340137 1.384238 1.482070 1.389464 1.391629 1.007225 1.359655 1.332935 1.391848 1.396966 1.365975 1.509684 1.448909 1.115288 1.480873 1.185166 1.860748 1.625257 1.548531 1.136348 2.126317 1.392066 1.434845 2.092991 1.240393 1.289340 1.450617 1.457978 2.242488 1.408992 1.544155 1.622217 1.773777 1.765949 1.603217 1.477629 1.216867 1.244035 1.185605 1.351254 1.241689 1.237087 1.292699 1.272339 1.285579 1.179434 1.203264 1.232764 1.234816 1.886491 1.085249 1.314637 1.448990 1.905552 1.337058 1.342487 1.222921 1.204009 1.171762 1.525715 1.231461 1.289765 1.266253 1.281667 1.344500 1.332468 1.582228 1.403119 1.437373 1.505844 1.617186 1.629379 1.630298 1.952727 1.817989 1.628023 1.823703 1.933260 1.614797 1.881708 1.666415 1.769645 1.975249 1.744042 1.884039 1.687220 1.836556 2.153639 2.033692 1.641726 1.928005 1.657699 2.008007 2.195584 1.885414 2.055615 1.976332 1.523890 2.105037 2.227730 2.017373 1.753107 1.887804 2.677557 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13248 0.85920 0.95814 0.89093 1.17681 1.09317 1.12638 0.41252 0.25514 0.34788 1.13253 0.85918 0.97309 0.86451 1.09353 1.15083 1.13481 0.39800 0.34328 0.32037 1.17430 0.81364 0.74643 0.49840 0.91501 0.91786 0.78412 -0.04689 -0.03878 0.21193 1.17430 0.81364 0.74584 0.52001 0.91351 0.91950 0.78519 -0.03595 -0.02384 0.20847 1.17434 0.81373 0.75004 0.50772 0.91040 0.92065 0.77435 -0.24999 -0.09499 0.20044 1.17434 0.81380 0.75535 0.44808 0.91963 0.91821 0.77217 -0.07720 -0.39063 0.18792 1.17434 0.81380 0.75506 0.43895 0.92072 0.91702 0.77459 -0.08076 -0.39504 0.19130 1.17434 0.81381 0.75498 0.43664 0.91443 0.92089 0.77559 -0.32507 -0.12376 0.18321 1.17434 0.81387 0.75164 0.40696 0.88596 0.91909 0.79180 -0.23341 -0.11208 0.20970 1.17435 0.81391 0.74819 0.59372 0.95653 0.90721 0.75818 0.19092 0.06723 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0.51584 0.24252 0.51569 0.24846 0.50720 0.24048 0.51614 0.25605 0.50274 0.25068 0.50622 0.23964 0.50281 0.24852 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.252627 -0.270127 0.023972 -0.020666 0.293324 0.478323 0.490026 0.474949 0.392120 -0.454382 -0.532976 -0.484125 -0.503395 -0.483409 -0.438283 -0.467352 -0.464225 -0.534589 -0.242145 0.319875 -0.751096 0.281917 0.240183 0.239571 0.241626 0.237901 0.233682 0.244903 0.241641 0.235859 0.252313 0.227818 0.246583 0.254139 0.248671 0.00000 2.20562881e-01 5.20406995e-01 3.83562409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5606 1.3227 0.9749 1.7362 -105.0216 -110.2171 -123.8230 -5.1347 -1.9626 -3.6729 7.9990 2.8035 -10.8024 -5.1347 -1.9626 -3.6729 31.0034 27.0142 -2.1664 38.2652 15.3760 41.9165 -22.8602 -2.4907 3.4797 25.4067 -5433.4709 -2034.1268 -425.5950 -100.4345 -66.5205 -151.5150 51.7901 -7.9089 43.0305 -1356.3380 -1062.0982 -477.6624 -80.2820 -1.1060 2.6863 0 -881.7705227 5.092E-9 2.79E-5 5.9470344,2.084309,-8.0313435,-3.8175351,-1.4591667,-2.7306809 C01 [X(C19H14O2)] 0.2205629 0.520407 0.3835624 @ 0.000115397 0.000050567 -0.000073609 0.000031029 -0.000057244 -0.000061538 0.000021496 -0.000032689 -0.000001113 -0.000031097 0.000024570 -0.000001180 -0.000038913 0.000019178 -0.000023653 -0.000016050 0.000036443 0.000003961 0.000013060 -0.000028428 0.000004814 0.000036655 -0.000003689 0.000008064 -0.000019809 0.000026421 0.000015731 0.000023286 -0.000020713 0.000032841 -0.000028133 0.000016183 -0.000005361 0.000026278 -0.000019114 0.000013547 -0.000014875 -0.000002556 -0.000008188 -0.000022526 0.000025489 0.000002521 0.000029255 -0.000007272 0.000020067 0.000016775 0.000002404 -0.000002169 -0.000002871 -0.000016661 0.000003284 -0.000065047 -0.000011935 0.000082896 -0.000012878 0.000010694 0.000002148 -0.000089852 -0.000034794 0.000073851 -0.000039454 -0.000000688 -0.000033196 0.000010232 0.000007529 -0.000034089 0.000005820 -0.000005448 -0.000001845 -0.000005731 0.000006397 0.000006152 0.000003890 -0.000000762 0.000007783 0.000002185 0.000001855 0.000007002 -0.000007967 -0.000001116 0.000001428 -0.000004626 0.000001780 -0.000000999 -0.000002232 0.000010513 0.000005831 0.000009757 0.000015390 -0.000038782 0.000010760 -0.000008604 -0.000009294 0.000003509 0.000001015 0.000000917 0.000010688 -0.000005645 -0.000009807 0.000017237 -0.000001884 0.000009302 0.000014748 0.000002816 0.000002684 260.20209999999986 AuxInfo=1/0/N:21,19,17,16,14,12,13,15,11,10,18,20,8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s6;s8s12;s9s13;s7;s8;s1s9;s16s17;s1s2;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000149705 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,19,17,16,14,12,13,15,11,10,18,20,8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s6;s8s12;s9s13;s7;s8;s1s9;s16s17;s1s2;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23175.inp" -scrdir="/scratch/" chk=000149705-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 000149705 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000033 0.106218 0.018964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.582493e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.2191437654 238 560 238 72 72 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 35 35 35 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 0 260.20209999999986 AuxInfo=1/0/N:21,19,17,16,14,12,13,15,11,10,18,20,8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s6;s8s12;s9s13;s7;s8;s1s9;s16s17;s1s2;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339294 0.000000 4.590880 5.456589 0.000000 5.687093 6.148125 1.438953 0.000000 3.324112 4.054057 1.446603 2.503342 0.000000 5.113224 6.437037 1.444020 2.489039 2.506628 0.000000 5.804794 5.706673 2.496635 1.441933 2.893797 3.810763 0.000000 6.973111 7.575440 2.500835 1.443873 3.824622 2.876954 2.493192 0.000000 2.483761 3.860752 2.482039 3.802382 1.433198 2.870335 4.326732 4.982812 0.000000 3.547169 3.369207 2.485714 2.858987 1.450505 3.815189 2.469664 4.302783 2.531363 0.000000 4.840004 4.369783 2.853043 2.480584 2.469886 4.297055 1.445149 3.802976 3.790570 1.383514 0.000000 6.516727 7.808303 2.494220 2.857082 3.821734 1.447253 4.298888 2.462895 4.317465 4.979428 5.158119 0.000000 4.587515 6.284395 2.468000 3.779741 2.862285 1.419577 4.964587 4.296474 2.465949 4.312051 5.141080 2.503967 0.000000 7.299563 8.285785 2.869349 2.489263 4.315912 2.465265 3.808008 1.447204 5.159828 5.168303 4.969678 1.382443 3.765318 0.000000 3.350136 5.140049 2.833035 4.271918 2.461381 2.452493 5.156943 5.146280 1.416388 3.809773 4.930869 3.786758 1.406538 4.917752 0.000000 7.142792 6.838003 3.789124 2.472359 4.315324 4.961335 1.421601 2.851383 5.748115 3.773591 2.509135 5.136738 6.227040 4.298433 6.539933 0.000000 8.103760 8.433779 3.790906 2.472313 4.975633 4.297999 2.849851 1.421140 6.247486 5.140752 4.294722 3.766255 5.717449 2.506866 6.530925 2.448958 0.000000 1.514442 2.811967 3.887530 5.080623 2.577736 4.378831 5.305252 6.366825 1.509948 3.024759 4.408222 5.826078 3.824255 6.650029 2.512070 6.699633 7.552882 0.000000 8.175663 8.114918 4.287993 2.849043 5.170373 5.154112 2.460927 2.461963 6.564207 4.930584 3.795643 4.924852 6.537926 3.796106 7.120922 1.410693 1.411416 7.693152 0.000000 1.397105 1.254858 5.307872 6.162116 3.967402 6.094640 5.952877 7.527032 3.522381 3.656932 4.776971 7.471201 5.785853 8.075353 4.615298 7.166398 8.496349 2.491773 8.339620 0.000000 2.397030 2.463790 6.327546 7.119393 5.125996 7.035723 6.905472 8.408251 4.704886 4.843067 5.807933 8.337142 6.708671 8.928021 5.616874 8.028976 9.330302 3.815030 9.162519 1.513567 0.000000 3.060374 2.354659 3.479548 3.953710 2.205901 4.705227 3.455409 5.397450 2.776480 1.094811 2.143196 5.961901 4.965103 6.238715 4.182568 4.650451 6.205373 2.674821 5.897937 2.876370 4.161071 0.000000 5.361412 4.405521 3.949437 3.467864 3.463662 5.393434 2.190726 4.679163 4.680279 2.151930 1.096431 6.224411 6.213136 5.941629 5.912204 2.734073 4.925639 5.050064 4.138752 5.018091 5.977773 2.465961 0.000000 7.102812 8.599805 3.477477 3.953229 4.693665 2.191010 5.395099 3.461247 4.941412 5.949730 6.223583 1.096300 2.723974 2.156966 4.124705 6.209033 4.660631 6.416934 5.906390 8.170473 8.989024 6.882698 7.298911 0.000000 5.399922 7.253050 3.461716 4.662886 3.958180 2.177760 5.938312 4.933168 3.454978 5.407967 6.211000 2.732017 1.095927 4.108847 2.175066 7.134577 6.337111 4.687095 7.301219 6.674697 7.514036 6.045574 7.290543 2.492253 0.000000 8.365405 9.371867 3.965641 3.475185 5.412232 3.463179 4.681924 2.192910 6.231681 6.233760 5.940190 2.157292 4.658395 1.096392 5.898417 4.926296 2.730427 7.729157 4.136335 9.149626 9.961010 7.312278 6.860061 2.496472 4.818789 0.000000 3.421908 5.423745 3.929674 5.368555 3.449581 3.442169 6.227501 6.215128 2.168919 4.695092 5.905681 4.668842 2.167726 5.888535 1.096640 7.620730 7.610087 2.684401 8.217548 4.789258 5.705893 4.886647 6.837191 4.820403 2.497733 6.818338 0.000000 7.503417 6.858093 4.670449 3.463368 4.950194 5.936013 2.177610 3.947598 6.367983 4.116239 2.737948 6.207409 7.136757 5.394645 7.306505 1.096217 3.442059 7.135615 2.178535 7.326780 8.150473 4.805463 2.504383 7.287073 8.090869 6.006017 8.361221 0.000000 9.073233 9.502717 4.673847 3.463901 5.950009 4.934028 3.946145 2.177177 7.155161 6.211430 5.391009 4.109006 6.335879 2.732595 7.293221 3.441622 1.096297 8.515651 2.178629 9.522100 10.322042 7.284297 6.005721 4.820655 6.812429 2.496816 8.345068 4.346536 0.000000 2.073440 3.565435 4.628196 5.921690 3.462183 4.846992 6.277864 7.124085 2.161128 4.070719 5.448145 6.267327 4.004599 7.238275 2.606822 7.684554 8.377453 1.101582 8.618119 3.164273 4.347945 3.728914 6.106180 6.706414 4.675406 8.285893 2.331993 8.161353 9.293984 0.000000 2.128327 2.302250 4.218116 5.219280 2.812889 4.952883 5.186267 6.585855 2.200013 2.780947 4.100988 6.377451 4.603811 7.052899 3.390127 6.513689 7.655278 1.102945 7.623700 2.510172 4.003710 2.155899 4.566889 7.066665 5.528663 8.143641 3.654559 6.813627 8.668758 1.804611 0.000000 9.188380 8.997755 5.383346 3.944396 6.238774 6.222229 3.450545 3.451086 7.643125 5.902234 4.679935 5.895761 7.616133 4.678433 8.216267 2.173979 2.174383 8.737078 1.095353 9.274247 10.053010 6.817018 4.838738 6.827012 8.352423 4.833519 9.312889 2.506114 2.505534 9.678160 8.620630 0.000000 3.123761 2.807481 7.317090 8.122378 6.049105 8.026293 7.848198 9.442779 5.543773 5.696614 6.667406 9.360492 7.625605 9.976330 6.449513 8.953788 10.355559 4.451881 10.137211 2.147824 1.104093 4.889074 6.738588 9.997709 8.406442 11.020670 6.423731 9.004416 11.364059 4.827749 4.513316 11.010430 0.000000 2.426461 3.340738 6.330051 7.225870 5.252748 6.836615 7.211661 8.422887 4.681345 5.251573 6.268090 8.093581 6.386624 8.783549 5.347480 8.380729 9.424519 3.940880 9.405008 2.169833 1.099020 4.736906 6.588901 8.641618 7.079998 9.782771 5.333801 8.621284 10.360236 4.338989 4.406449 10.329988 1.802057 0.000000 3.152177 2.781882 6.404021 6.995412 5.296853 7.238759 6.632563 8.254960 5.162315 4.819520 5.558040 8.458739 7.112936 8.895601 6.157259 7.621667 9.044342 4.480193 8.764140 2.147000 1.103562 4.199635 5.604613 9.183189 7.970053 9.900411 6.403487 7.653935 10.034125 5.178582 4.578588 9.583760 1.777789 1.802918 0.000000 C19H14O2 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 0 260.20209999999986 AuxInfo=1/0/N:21,19,17,16,14,12,13,15,11,10,18,20,8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s6;s8s12;s9s13;s7;s8;s1s9;s16s17;s1s2;s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5679527 0.2107504 0.1636677 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= 11935 NPrTT= 61908 LenC2= 10558 LenP2D= 34489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -881.476174947515 -881.568329425526 -0.092154478010 -881.582557401116 -0.014227975591 -881.259213777568 0.323343623549 -881.743737069801 -0.484523292233 -881.768378006436 -0.024640936635 -881.770264519980 -0.001886513544 -881.770454162793 -0.000189642813 -881.770484063343 -0.000029900550 -881.770489006527 -0.000004943185 -881.770535410906 -0.000046404379 -881.770535050560 0.000000360346 -881.770535626660 -0.000000576100 -881.770535650718 -0.000000024058 -881.770535677174 -0.000000026456 -881.770535679163 -0.000000001989 -881.770535679229 -0.000000000065 -881.770535679254 -0.000000000026 -881.770535679249 0.000000000005 -881.770535679 19 8.773728003738e+02 -5.080916371559e+03 1.807553891740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295768. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.19D+03 2.64D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 3.06D+02 2.49D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.45D+00 1.35D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 9.29D-04 2.16D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.28D-07 3.20D-05. 14 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.04D-11 3.83D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.43D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 519 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.263 -31.906 264.617 21.412 6.816 106.726 694.451 -146.167 666.813 81.276 30.730 182.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3234.200S 2017-07-28T09:23:10.000+02:00 -18.80632 -18.76112 -10.03236 -9.95780 -9.92349 -9.92231 -9.92127 -9.92107 -9.92102 -9.91958 -9.91931 -9.91235 -9.91219 -9.91163 -9.91107 -9.91036 -9.91029 -9.90977 -9.90851 -9.90835 -9.90425 -1.00461 -0.92855 -0.81582 -0.77981 -0.75851 -0.73319 -0.71125 -0.69163 -0.68037 -0.66899 -0.65686 -0.62316 -0.57343 -0.56841 -0.56380 -0.54970 -0.50890 -0.49400 -0.47157 -0.46431 -0.46335 -0.44457 -0.43963 -0.42502 -0.41972 -0.40752 -0.39626 -0.39507 -0.39043 -0.37542 -0.37193 -0.36872 -0.36168 -0.35613 -0.35362 -0.34947 -0.33228 -0.32810 -0.32773 -0.32305 -0.31001 -0.29930 -0.29187 -0.28248 -0.26955 -0.25884 -0.24940 -0.23262 -0.23062 -0.21536 -0.18404 -0.09136 -0.05898 -0.04606 -0.04285 -0.02553 0.00551 0.04390 0.06597 0.09339 0.09590 0.10194 0.10398 0.10622 0.11637 0.11952 0.12556 0.12846 0.13119 0.14225 0.14604 0.15165 0.15557 0.16566 0.16890 0.17319 0.17806 0.18644 0.19563 0.20293 0.20882 0.21634 0.22626 0.22838 0.23131 0.24708 0.24849 0.25478 0.25625 0.26008 0.26439 0.27031 0.27346 0.28117 0.28554 0.29527 0.30973 0.31480 0.31829 0.32273 0.32563 0.33194 0.33435 0.33715 0.34335 0.34896 0.35808 0.35955 0.36295 0.36638 0.37643 0.38008 0.38362 0.38516 0.39174 0.39435 0.40096 0.40782 0.40935 0.41870 0.42012 0.42746 0.43745 0.44844 0.45580 0.46222 0.47236 0.47894 0.48009 0.49341 0.51695 0.52070 0.53781 0.54391 0.55438 0.56920 0.57954 0.58470 0.59948 0.62000 0.62537 0.62864 0.63099 0.65060 0.65860 0.66527 0.68221 0.68712 0.70582 0.72135 0.72816 0.73805 0.74033 0.76884 0.81346 0.82485 0.84037 0.85906 0.86162 0.87792 0.88963 0.90882 0.93516 0.94583 0.95991 0.96964 0.98394 0.99225 1.00271 1.00564 1.01947 1.02786 1.04769 1.05924 1.07825 1.11965 1.12439 1.13236 1.14383 1.15868 1.18923 1.19584 1.20507 1.21799 1.22661 1.24976 1.25666 1.28441 1.29879 1.34298 1.41467 1.42755 1.45304 1.48643 1.66541 1.73872 22.25008 22.35789 22.48127 22.51350 22.52229 22.57359 22.60125 22.60410 22.61014 22.63015 22.64565 22.69217 22.69907 22.72619 22.76125 22.77579 22.78658 22.79124 22.82590 41.50668 41.52631 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.252596 -0.270133 0.023877 -0.020695 0.293098 0.478406 0.490090 0.474944 0.392179 -0.454253 -0.532909 -0.484103 -0.503423 -0.483402 -0.438242 -0.467373 -0.464250 -0.534704 -0.242132 0.319878 -0.751115 0.281926 0.240177 0.239566 0.241624 0.237908 0.233648 0.244900 0.241650 0.235895 0.252343 0.227809 0.246592 0.254142 0.248678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.252596 -0.270133 0.023877 -0.020695 0.293098 0.478406 0.490090 0.474944 0.392179 -0.172328 -0.292731 -0.244537 -0.261799 -0.245495 -0.204593 -0.222472 -0.222600 -0.046467 -0.014323 0.319878 -0.001704 0.00000 2.38395123e-01 4.90857385e-01 4.10918175e-01 3.17262983e+02 -3.19061479e+01 2.64617398e+02 2.14120535e+01 6.81627531e+00 1.06725977e+02 -29.7593 -4.1172 -0.0006 -0.0005 -0.0004 0.5145 5.2293 29.7096 42.4680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.7429 29.5990 42.4650 69.6427 95.4697 117.7783 171.4148 188.8430 221.5080 229.6284 265.6009 308.1612 317.3113 388.2414 399.8932 410.1443 452.3597 460.5427 484.2172 505.9110 511.6781 520.7890 531.9046 555.6978 573.8731 578.6144 594.4040 633.2715 687.4339 697.6340 707.3847 740.2809 766.3900 769.4017 783.3470 809.7161 820.3102 846.0956 860.5719 880.0767 881.5252 901.3472 919.1754 961.4511 966.8961 979.7019 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