Gaussian 09 GINC-KIMIK2079 CBGUSER 000188022 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,18,19,15,17,13,12,14,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s8s12;s9s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25377.inp" -scrdir="/scratch/" chk=000188022.chk nprocshared=4 mem=3GB #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 000188022 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 21 22 11 33 16 34 4 5 6 8 9 7 12 11 13 10 18 14 16 15 17 11 19 14 23 15 24 25 26 20 20 27 21 28 22 29 30 22 31 32 1.3737 0.9967 1.3751 0.9893 1.4467 1.4054 1.4418 1.4146 1.433 1.446 1.4415 1.3854 1.4543 1.4174 1.4284 1.4375 1.4255 1.4572 1.393 1.4388 1.4262 1.3618 1.0917 1.3501 1.0914 1.0918 1.0894 1.3899 1.406 1.0901 1.3755 1.0913 1.3746 1.0925 1.0855 1.4213 1.0897 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 4 4 5 3 3 8 3 3 7 3 3 11 5 5 10 4 4 14 4 4 15 7 7 11 1 1 6 5 5 14 6 6 15 8 8 12 9 9 13 2 2 8 9 9 20 7 7 21 10 10 22 16 16 17 18 18 22 19 19 21 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 33 34 5 6 6 8 9 9 7 12 12 11 13 13 10 18 18 14 16 16 15 17 17 11 19 19 6 10 10 14 23 23 15 24 24 12 25 25 13 26 26 8 20 20 20 27 27 21 28 28 22 29 29 17 30 30 22 31 31 21 32 32 111.5395 111.8628 120.2263 118.7582 121.0155 119.1778 120.6493 120.1729 119.7395 118.9023 121.3583 118.2432 119.0663 122.6905 119.7513 122.2619 117.9869 119.7241 117.6541 122.6218 118.5406 119.7831 121.6763 118.5038 120.2442 121.252 123.2714 113.9819 122.7467 121.4778 117.9988 120.5233 121.7279 116.92 121.3521 120.4917 117.5513 121.9569 121.2577 117.2521 121.4902 115.0409 122.529 122.4301 120.9701 120.2148 118.8151 120.9931 118.6255 120.3814 120.3003 118.1654 121.5343 118.9898 121.2002 119.81 120.57 120.5847 118.8453 119.9055 120.9384 119.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 12 12 3 3 7 7 3 3 13 13 3 3 11 11 5 5 18 18 5 5 10 10 4 4 16 16 4 4 14 14 4 4 17 17 4 4 15 15 7 7 19 19 7 7 11 11 5 5 23 23 6 6 24 24 2 2 8 8 9 9 27 27 7 7 28 28 10 10 29 29 18 18 31 31 1 1 2 2 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 11 11 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 18 18 18 18 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 10 8 20 8 9 8 9 7 12 7 12 11 13 11 13 14 16 14 16 15 17 15 17 10 18 10 18 14 23 14 23 1 10 1 10 15 24 15 24 11 19 11 19 21 28 21 28 12 25 12 25 2 20 2 20 13 26 13 26 20 27 20 27 1 6 1 6 22 29 22 29 8 25 8 25 9 26 9 26 17 30 17 30 16 30 16 30 22 31 22 31 21 32 21 32 19 32 19 32 0.0299 -179.9633 179.9799 -0.0237 -0.0032 -179.9946 179.9922 0.0008 179.9844 -0.0118 -0.0109 179.9928 -179.9784 0.0243 0.017 -179.9803 0.0175 -179.9777 -179.9911 0.0138 -0.0291 179.9707 179.9796 -0.0207 0.0013 -179.9971 179.9975 -0.0009 0.013 -179.9867 -179.9832 0.0171 179.9936 -0.0138 -0.0093 179.9833 -0.0213 179.9703 179.9816 -0.0268 0.002 -179.9991 -179.9995 -0.0006 -179.9954 0.008 0.0062 -179.9904 -0.0168 179.9824 179.9781 -0.0227 179.9979 0.0015 0.0029 -179.9935 0.033 -179.9592 -179.9667 0.041 0.012 -179.9898 -179.9882 0.0099 179.9978 0.0046 -0.0011 -179.9944 -0.0042 179.9965 179.9947 -0.0046 0.0014 -179.9977 -179.999 0.0019 -0.0079 179.9841 -179.9991 -0.0072 179.9938 -0.0084 -0.0101 179.9877 0.0031 -179.9947 -179.995 0.0071 -0.007 179.9934 179.9896 -0.01 0.0036 -179.9971 -179.9971 0.0022 0.002 -179.9973 -179.9984 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10863 LenP2D= 35857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.49D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01510 0.01606 0.01634 0.01656 0.01682 0.01690 0.01712 0.01726 0.01734 0.01760 0.01838 0.01882 0.01946 0.01951 0.01967 0.01981 0.01992 0.02011 0.02017 0.02021 0.02039 0.02042 0.02074 0.02088 0.02097 0.02108 0.02144 0.02162 0.02219 0.02255 0.02262 0.12434 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16142 0.16704 0.21995 0.22365 0.22425 0.22564 0.22770 0.23566 0.24421 0.24596 0.24700 0.24853 0.25000 0.25000 0.25038 0.25071 0.26691 0.31855 0.33976 0.34524 0.34605 0.34622 0.34644 0.34681 0.34801 0.34848 0.34893 0.34992 0.35018 0.35363 0.36882 0.37468 0.38150 0.38544 0.38825 0.39351 0.39417 0.39601 0.40751 0.41246 0.41717 0.42254 0.42996 0.44636 0.45573 0.46740 0.47766 0.48117 0.48498 0.49582 0.49739 0.50337 0.50631 0.51043 0.52879 RFO step: Lambda=-2.12866489D-06. 1 2 0.00097573 0.00000043 0.00000023 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 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 2.65479 1.86695 2.65729 1.86905 2.72741 2.71218 2.74942 2.72079 2.73165 2.75020 2.72066 2.67009 2.74118 2.73220 2.70771 2.71370 2.70305 2.73259 2.67578 2.71098 2.70859 2.62126 2.06575 2.60676 2.07599 2.06524 2.07134 2.66109 2.66864 2.07052 2.64242 2.06661 2.63667 2.06494 2.07476 2.69856 2.07050 2.06995 1.94503 1.93293 2.09745 2.07741 2.10833 2.08937 2.10441 2.08940 2.08380 2.06516 2.13423 2.07245 2.07577 2.13497 2.08794 2.14440 2.05085 2.08245 2.07245 2.12828 2.07432 2.08312 2.12574 2.08362 2.09689 2.10268 2.14820 2.00475 2.13023 2.13029 2.08593 2.06696 2.12111 2.10475 2.05733 2.10165 2.06870 2.11283 2.11335 2.06834 2.10150 2.03048 2.13638 2.11632 2.11324 2.08308 2.08687 2.12245 2.09105 2.06968 2.10518 2.06489 2.11312 2.09184 2.09818 2.09316 2.10014 2.09210 2.09094 2.09086 2.09913 2.09320 -0.00079 3.14073 -3.14130 0.00023 -0.00014 3.14155 3.14135 -0.00013 3.14153 -0.00001 0.00004 -3.14151 -3.14134 0.00008 0.00016 3.14158 0.00019 -3.14144 -3.14151 0.00005 0.00006 3.14155 -3.14143 0.00006 -0.00011 3.14157 3.14143 -0.00008 0.00013 -3.14141 -3.14141 0.00024 3.14124 -0.00028 -0.00018 3.14149 0.00004 -3.14139 3.14146 0.00003 0.00000 -3.14146 3.14151 0.00005 3.14154 -0.00008 0.00003 -3.14159 -0.00007 3.14143 3.14155 -0.00013 3.14144 -0.00010 -0.00019 3.14146 0.00007 3.14151 -3.14142 0.00002 -0.00013 -3.14159 3.14136 -0.00010 -3.14132 0.00020 0.00013 -3.14153 -0.00011 3.14135 -3.14157 -0.00010 -0.00009 -3.14159 3.14145 -0.00005 -0.00012 -3.14156 3.14132 -0.00012 -3.14150 0.00002 0.00003 3.14155 0.00009 -3.14144 3.14154 0.00002 -0.00005 3.14155 3.14156 -0.00002 0.00009 -3.14153 -3.14137 0.00019 -0.00001 -3.14157 3.14158 0.00001 0.00013 0.00023 -0.00004 -0.00002 0.00013 -0.00012 0.00012 0.00012 0.00002 -0.00036 0.00005 -0.00012 0.00000 0.00004 -0.00001 0.00009 -0.00015 0.00018 -0.00010 0.00031 0.00005 -0.00019 0.00009 -0.00005 0.00000 0.00001 -0.00004 0.00001 0.00010 -0.00002 -0.00014 0.00007 -0.00003 -0.00004 -0.00015 0.00011 -0.00003 -0.00005 0.00017 0.00006 -0.00008 0.00007 0.00001 0.00001 -0.00006 0.00004 0.00012 0.00009 -0.00020 -0.00010 -0.00004 0.00014 0.00005 -0.00023 0.00019 -0.00005 -0.00013 0.00018 -0.00004 0.00001 0.00003 -0.00013 -0.00017 0.00030 -0.00026 0.00021 0.00005 0.00001 -0.00008 0.00007 0.00000 -0.00005 0.00005 0.00002 0.00002 -0.00004 0.00007 0.00001 -0.00009 -0.00011 -0.00004 0.00015 -0.00001 -0.00008 0.00009 -0.00008 -0.00004 0.00012 0.00002 -0.00001 -0.00001 -0.00007 0.00000 0.00007 -0.00001 -0.00004 0.00005 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00008 -0.00004 -0.00008 -0.00002 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00005 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00030 0.00050 0.00000 0.00000 0.00034 -0.00023 0.00029 0.00033 0.00006 -0.00082 0.00011 -0.00016 -0.00007 0.00012 -0.00002 0.00014 -0.00036 0.00038 -0.00019 0.00062 0.00008 -0.00035 0.00020 -0.00006 -0.00002 0.00002 -0.00012 -0.00001 0.00015 -0.00007 -0.00027 0.00016 -0.00009 -0.00009 -0.00042 0.00018 -0.00010 -0.00014 0.00101 0.00046 -0.00026 0.00032 -0.00005 0.00012 -0.00022 0.00010 0.00039 0.00021 -0.00060 -0.00034 -0.00021 0.00055 0.00012 -0.00078 0.00066 -0.00019 -0.00048 0.00067 -0.00017 0.00010 0.00007 -0.00047 -0.00060 0.00107 -0.00104 0.00068 0.00035 0.00004 -0.00036 0.00033 -0.00002 -0.00018 0.00019 0.00008 0.00016 -0.00024 0.00030 0.00022 -0.00052 -0.00038 -0.00023 0.00062 -0.00002 -0.00052 0.00054 -0.00029 -0.00024 0.00053 0.00011 -0.00003 -0.00009 -0.00031 -0.00009 0.00040 -0.00008 -0.00025 0.00033 0.00021 -0.00030 0.00010 -0.00026 -0.00018 0.00010 0.00011 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00004 0.00006 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00006 0.00000 -0.00008 -0.00005 -0.00008 -0.00003 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00006 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00006 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 2.65509 1.86745 2.65729 1.86905 2.72774 2.71194 2.74971 2.72113 2.73172 2.74938 2.72077 2.66993 2.74111 2.73232 2.70769 2.71384 2.70269 2.73296 2.67559 2.71160 2.70867 2.62091 2.06595 2.60670 2.07598 2.06527 2.07122 2.66109 2.66879 2.07045 2.64216 2.06677 2.63658 2.06485 2.07435 2.69875 2.07040 2.06981 1.94605 1.93339 2.09719 2.07772 2.10827 2.08949 2.10419 2.08950 2.08419 2.06537 2.13362 2.07211 2.07556 2.13552 2.08806 2.14362 2.05150 2.08226 2.07197 2.12895 2.07416 2.08321 2.12581 2.08315 2.09629 2.10375 2.14716 2.00544 2.13059 2.13032 2.08557 2.06729 2.12110 2.10457 2.05752 2.10173 2.06886 2.11259 2.11364 2.06856 2.10098 2.03010 2.13614 2.11694 2.11321 2.08256 2.08741 2.12216 2.09081 2.07021 2.10529 2.06486 2.11303 2.09153 2.09809 2.09356 2.10006 2.09185 2.09127 2.09107 2.09883 2.09329 -0.00106 3.14055 -3.14121 0.00034 -0.00017 3.14153 3.14135 -0.00014 3.14155 -0.00001 0.00003 -3.14152 -3.14132 0.00012 0.00020 -3.14154 0.00021 -3.14142 -3.14149 0.00007 0.00004 3.14154 -3.14145 0.00005 -0.00012 3.14153 3.14143 -0.00010 0.00014 -3.14139 -3.14141 0.00024 3.14127 -0.00034 -0.00017 3.14141 0.00000 -3.14148 3.14144 -0.00004 -0.00001 -3.14147 3.14152 0.00007 3.14154 -0.00007 0.00001 3.14159 -0.00007 3.14141 3.14156 -0.00014 3.14143 -0.00012 -0.00019 3.14144 0.00008 3.14156 -3.14142 0.00007 -0.00013 3.14159 3.14137 -0.00010 -3.14136 0.00024 0.00010 -3.14148 -0.00012 3.14135 -3.14157 -0.00011 -0.00010 -3.14159 3.14143 -0.00006 -0.00010 -3.14158 3.14138 -0.00011 -3.14151 0.00003 0.00004 3.14158 0.00009 -3.14145 3.14156 0.00002 -0.00005 3.14155 3.14156 -0.00002 0.00008 -3.14153 -3.14138 0.00020 0.00000 -3.14158 3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000078 0.004565 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.903831e-06 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 21 22 11 33 16 34 4 5 6 8 9 7 12 11 13 10 18 14 16 15 17 11 19 14 23 15 24 25 26 20 20 27 21 28 22 29 30 22 31 32 1.4049 0.9879 1.4062 0.9891 1.4433 1.4352 1.4549 1.4398 1.4455 1.4553 1.4397 1.413 1.4506 1.4458 1.4329 1.436 1.4304 1.446 1.416 1.4346 1.4333 1.3871 1.0931 1.3794 1.0986 1.0929 1.0961 1.4082 1.4122 1.0957 1.3983 1.0936 1.3953 1.0927 1.0979 1.428 1.0957 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 11 16 4 4 5 3 3 8 3 3 7 3 3 11 5 5 10 4 4 14 4 4 15 7 7 11 1 1 6 5 5 14 6 6 15 8 8 12 9 9 13 2 2 8 9 9 20 7 7 21 10 10 22 16 16 17 18 18 22 19 19 21 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 33 34 5 6 6 8 9 9 7 12 12 11 13 13 10 18 18 14 16 16 15 17 17 11 19 19 6 10 10 14 23 23 15 24 24 12 25 25 13 26 26 8 20 20 20 27 27 21 28 28 22 29 29 17 30 30 22 31 31 21 32 32 111.442 110.7485 120.1751 119.0267 120.7982 119.7122 120.5739 119.7139 119.393 118.3248 122.2822 118.7426 118.9328 122.3246 119.6301 122.865 117.505 119.3157 118.7427 121.9416 118.85 119.3539 121.7961 119.3827 120.1428 120.4744 123.0828 114.8637 122.0535 122.0565 119.5153 118.4282 121.5308 120.5931 117.8761 120.4156 118.5279 121.0565 121.0858 118.5072 120.407 116.3381 122.4054 121.2564 121.0795 119.3518 119.5687 121.6076 119.8085 118.5838 120.6177 118.3097 121.0727 119.8535 120.217 119.9295 120.3293 119.8687 119.802 119.7976 120.2712 119.9312 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 33 33 34 34 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 12 12 3 3 7 7 3 3 13 13 3 3 11 11 5 5 18 18 5 5 10 10 4 4 16 16 4 4 14 14 4 4 17 17 4 4 15 15 7 7 19 19 7 7 11 11 5 5 23 23 6 6 24 24 2 2 8 8 9 9 27 27 7 7 28 28 10 10 29 29 18 18 31 1 1 2 2 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 11 11 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 18 18 18 18 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 10 8 20 8 9 8 9 7 12 7 12 11 13 11 13 14 16 14 16 15 17 15 17 10 18 10 18 14 23 14 23 1 10 1 10 15 24 15 24 11 19 11 19 21 28 21 28 12 25 12 25 2 20 2 20 13 26 13 26 20 27 20 27 1 6 1 6 22 29 22 29 8 25 8 25 9 26 9 26 17 30 17 30 16 30 16 30 22 31 22 31 21 32 21 32 19 32 19 -0.0455 179.9505 -179.9835 0.013 -0.0083 179.9978 179.9862 -0.0077 179.9965 -0.0007 0.0021 -179.9951 -179.9856 0.0048 0.0089 -180.0007 0.0107 -179.9912 -179.9953 0.0028 0.0034 179.9976 -179.9905 0.0036 -0.0065 179.9985 179.9906 -0.0044 0.0074 -179.9894 -179.9897 0.0135 179.98 -0.0158 -0.0101 179.9942 0.0026 -179.9885 179.9926 0.0016 0.0 -179.9921 179.9953 0.0031 179.9967 -0.0047 0.0016 180.0002 -0.0042 179.9905 179.9978 -0.0075 179.991 -0.0055 -0.011 179.9925 0.004 179.995 -179.99 0.0011 -0.0075 180.0003 179.9864 -0.0058 -179.9846 0.0115 0.0075 -179.9964 -0.0066 179.9862 -179.9986 -0.0059 -0.005 -179.9996 179.9918 -0.0027 -0.007 -179.9979 179.9842 -0.0066 -179.9946 0.0013 0.0018 179.9976 0.0049 -179.991 179.9971 0.0012 -0.0031 179.9975 179.9984 -0.001 0.0051 -179.9963 -179.9874 0.0111 -0.0004 -179.9989 179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:21,22,18,19,15,17,13,12,14,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s8s12;s9s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.515066 0.000000 3.716143 4.830434 0.000000 4.912081 3.652670 1.446723 0.000000 4.192207 5.032216 1.405430 2.472933 0.000000 2.427848 6.110785 1.441810 2.485747 2.478367 0.000000 3.660804 6.447326 2.466275 3.795595 1.446032 2.865736 0.000000 6.160992 2.362764 2.467683 1.414576 2.843951 3.775497 4.289982 0.000000 5.152528 4.170354 2.502050 1.433010 3.782926 2.871090 4.968302 2.468244 0.000000 2.358801 7.441666 2.846589 4.293242 2.476735 2.479094 1.417402 5.141923 5.164587 0.000000 1.373706 7.256873 2.426631 3.741258 2.821614 1.385378 2.454722 4.894122 4.256284 1.438812 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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 1.13226 0.85948 0.94548 0.89246 1.17531 0.98946 1.30697 0.38070 0.19779 0.51624 1.13225 0.85949 0.94519 0.88920 1.04209 1.12118 1.31102 0.24100 0.36324 0.52253 1.17427 0.81363 0.74665 0.48615 0.92274 0.92535 0.78428 -0.07272 -0.03324 0.21419 1.17428 0.81361 0.74795 0.49188 0.92338 0.92797 0.77823 -0.05567 -0.02339 0.21810 1.17426 0.81372 0.74791 0.45401 0.91952 0.92499 0.79337 -0.14130 -0.20644 0.21353 1.17420 0.81380 0.74181 0.43334 0.91599 0.91881 0.82771 -0.12508 -0.40466 0.23432 1.17430 0.81369 0.75059 0.45703 0.92429 0.92476 0.77683 -0.06896 -0.19611 0.21558 1.17425 0.81377 0.75075 0.43603 0.90843 0.93331 0.80523 -0.10420 -0.18881 0.22404 1.17427 0.81381 0.75226 0.41729 0.92958 0.91241 0.79555 -0.17990 -0.33792 0.20284 1.17426 0.81374 0.74999 0.46204 0.92834 0.91440 0.80070 -0.06859 -0.28875 0.22604 1.17434 0.81368 0.76594 0.35384 0.93192 0.81217 0.81935 0.35522 0.14235 0.20936 1.17432 0.81393 0.74786 0.55393 0.94591 0.92782 0.76340 0.12028 0.12234 0.24538 1.17429 0.81397 0.74431 0.53475 0.94125 0.91044 0.79365 0.19026 0.07818 0.27233 1.17432 0.81395 0.74726 0.56198 0.93977 0.93513 0.76296 0.14290 0.16703 0.23748 1.17434 0.81393 0.74902 0.56252 0.94441 0.92311 0.76341 0.22695 0.13996 0.23938 1.17438 0.81379 0.77311 0.31772 0.93401 0.80794 0.81416 -0.02201 0.04797 0.19976 1.17433 0.81398 0.74926 0.55253 0.93112 0.93420 0.76876 0.09038 0.21337 0.25141 1.17432 0.81396 0.75111 0.53132 0.93687 0.93378 0.76516 0.03925 0.16755 0.24431 1.17433 0.81396 0.75308 0.54257 0.91639 0.96518 0.75105 0.08645 0.19789 0.23324 1.17426 0.81409 0.74060 0.54629 0.93106 0.91522 0.81707 0.17192 0.08386 0.27899 1.17437 0.81406 0.75337 0.53084 0.93586 0.93221 0.75540 0.04150 0.08866 0.24336 1.17437 0.81410 0.75331 0.52855 0.94726 0.92060 0.75814 0.16135 -0.05854 0.24428 0.52102 0.25121 0.52409 0.29761 0.51371 0.21179 0.51929 0.23728 0.51892 0.23673 0.52127 0.25127 0.51385 0.19721 0.51822 0.25404 0.51913 0.24998 0.51954 0.24373 0.47918 0.15712 0.48226 0.15471 2.6284 -1.0561 -0.0036 2.8326 -98.0225 -107.7948 -133.9027 -1.8257 0.0796 0.4088 15.2175 5.4452 -20.6627 -1.8257 0.0796 0.4088 131.4001 -37.6556 7.1099 -6.1745 42.7684 2.9119 2.4753 -0.0829 1.3270 0.0948 -4863.0740 -2023.0605 -146.9515 124.8917 -6.5502 -13.6567 -9.6069 -13.9582 -18.4336 -1290.5179 -1169.8020 -454.6142 -2.2894 -4.5539 23.5776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:21,22,18,19,15,17,13,12,14,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s8s12;s9s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.654330 0.000000 3.782487 4.903148 0.000000 4.973623 3.729265 1.443281 0.000000 4.271543 5.105239 1.435222 2.495056 0.000000 2.477308 6.199389 1.454932 2.497535 2.512970 0.000000 3.728522 6.530516 2.495634 3.820234 1.455345 2.894506 0.000000 6.252623 2.410008 2.493178 1.439782 2.878323 3.815735 4.333617 0.000000 5.208779 4.249497 2.508984 1.445527 3.819221 2.884638 5.004580 2.495143 0.000000 2.392999 7.540413 2.874566 4.317726 2.507792 2.491181 1.445821 5.195351 5.193072 0.000000 1.404853 7.370951 2.467869 3.780178 2.869248 1.412951 2.486721 4.960945 4.297489 1.434590 0.000000 5.711100 4.201365 2.468486 2.843845 1.439710 3.812354 2.535532 2.450138 4.289281 3.841690 4.308150 0.000000 2.955833 6.492550 2.502600 2.857008 3.823973 1.450569 4.344743 4.296688 2.460416 3.829350 2.508480 4.970193 0.000000 6.540641 2.814316 2.858246 2.481896 2.473203 4.313104 3.809241 1.436030 3.803171 4.980891 5.152514 1.387114 5.164296 0.000000 4.334841 5.695057 2.877482 2.489520 4.312703 2.469787 5.183484 3.807538 1.446023 4.960968 3.766425 5.155003 1.379440 4.971349 0.000000 7.443336 1.406178 3.790908 2.469755 4.308520 4.967153 5.763708 1.430394 2.844130 6.585274 6.226204 3.766893 5.129675 2.506324 4.290037 0.000000 6.600245 3.744915 3.793811 2.470063 4.965093 4.300536 6.263612 2.853340 1.415964 6.573160 5.713308 5.124431 3.757983 4.289293 2.500719 2.440710 0.000000 4.852785 7.202996 3.827519 5.030664 2.536602 4.325954 1.432860 5.257714 6.316307 2.461092 3.776147 3.001868 5.776486 4.388947 6.597004 6.664254 7.500575 0.000000 2.752474 8.913023 4.307871 5.750974 3.820540 3.794070 2.495215 6.599152 6.589805 1.433327 2.489604 5.030059 4.997873 6.271222 6.235384 8.001263 7.982672 2.827482 0.000000 7.594463 2.466312 4.297295 2.854020 5.167322 5.164996 6.586111 2.473723 2.462461 7.171705 6.541723 4.923845 4.922876 3.794608 3.794224 1.408189 1.412184 7.654890 8.604900 0.000000 5.024201 8.600879 4.966601 6.273639 3.815604 5.160566 2.471540 6.619172 7.475145 2.834908 4.269497 4.400032 6.581319 5.787042 7.571184 8.035976 8.729272 1.398309 2.442592 8.979189 0.000000 4.147607 9.377446 5.164651 6.581689 4.325415 4.948024 2.870402 7.203077 7.596258 2.457291 3.766328 5.255100 6.254162 6.607344 7.417652 8.632658 8.945251 2.451767 1.395263 9.406109 1.428019 0.000000 6.332420 4.825266 3.460669 3.936917 2.195093 4.701270 2.769638 3.432135 5.382278 4.205169 4.961628 1.093147 5.952947 2.136063 6.224685 4.639755 6.186509 2.670373 5.173991 5.887276 4.011817 5.102774 0.000000 2.661342 7.568531 3.505316 3.955301 4.726456 2.221045 5.008485 5.394830 3.442342 4.206714 2.776329 5.964432 1.098569 6.242497 2.127627 6.193017 4.626780 6.411049 5.147892 5.883807 7.038399 6.496360 6.902177 0.000000 7.617180 2.450309 3.951057 3.464098 3.467219 5.405851 4.697548 2.180740 4.672527 5.960270 6.222782 2.163926 6.225139 1.092881 5.936613 2.726554 4.913166 5.045175 7.189884 4.129614 6.428433 7.389918 2.471440 7.310867 0.000000 4.997047 6.311249 3.973507 3.475765 5.408725 3.465720 6.255006 4.682802 2.192115 5.939004 4.658534 6.220158 2.152876 5.940849 1.096106 4.917246 2.725837 7.675586 7.147983 4.133300 8.613790 8.384119 7.297812 2.448004 6.853392 0.000000 7.048617 4.634236 4.678749 3.462699 5.940945 4.937496 7.173558 3.948998 2.174024 7.336327 6.333573 6.195168 4.102321 5.384963 2.728727 3.430805 1.095672 8.462925 8.710586 2.172977 9.645013 9.758352 7.265518 4.778681 5.991447 2.494121 0.000000 5.844846 6.776240 4.202984 5.187680 2.779741 4.990821 2.192476 5.109180 6.573939 3.459853 4.671300 2.677061 6.419963 4.004521 7.070807 6.443747 7.624753 1.093601 3.920750 7.575752 2.148138 3.433993 1.983204 7.166047 4.454488 8.165781 8.648726 0.000000 2.362083 9.699728 4.917222 6.334645 4.681605 4.103485 3.473296 7.331159 6.984719 2.175771 2.693105 5.979896 5.078606 7.154649 6.409890 8.694244 8.399272 3.920028 1.092718 9.162503 3.442987 2.171311 6.209974 4.991342 8.120296 7.213078 9.023053 5.013398 0.000000 8.641375 2.724780 5.395212 3.951936 6.238875 6.234768 7.667767 3.467179 3.453244 8.269602 7.621800 5.900126 5.894348 4.681936 4.677161 2.178217 2.178725 8.703748 9.702779 1.097918 10.042528 10.497186 6.810863 6.799949 4.832668 4.830088 2.500650 8.571706 10.253953 0.000000 6.089870 9.215673 5.943410 7.189383 4.698110 6.231958 3.460258 7.392055 8.448268 3.930568 5.365157 5.045936 7.661480 6.416582 8.618711 8.781087 9.658116 2.163730 3.432121 9.810248 1.095662 2.189741 4.450117 8.133482 6.920852 9.672553 10.606866 2.467211 4.347801 10.850653 0.000000 4.784887 10.466005 6.233072 7.658769 5.420782 5.919015 3.965721 8.298410 8.635582 3.452382 4.652243 6.325826 7.160613 7.687343 8.378711 9.727921 9.999478 3.440233 2.165048 10.491113 2.190896 1.095369 6.110508 7.293522 8.445287 9.308541 10.786966 4.329891 2.511431 11.583774 2.519114 0.000000 0.987950 8.700394 3.991007 4.971355 4.763613 2.550997 4.469094 6.346603 4.925634 3.247580 1.991078 6.179661 2.499127 6.840601 3.840392 7.410780 6.255428 5.696543 3.738434 7.376993 5.971147 5.133693 6.915083 1.895009 7.932478 4.332260 6.564468 6.639771 3.312465 8.376721 7.046976 5.765713 0.000000 9.421499 0.989057 5.725090 4.450498 6.041299 6.947524 7.479085 3.253894 4.715039 8.439883 8.181981 5.185015 7.085106 3.798757 6.145832 1.985193 3.927162 8.185470 9.829775 2.525063 9.582735 10.336153 5.811468 8.130198 3.411295 6.621951 4.643926 7.765104 10.584074 2.358047 10.204438 11.427223 9.394825 0.000000 0.5845931 0.2108458 0.1549572 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10819 LenP2D= 35661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.06D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.333756889040 -918.437545318907 -0.103788429867 -918.575708704885 -0.138163385978 -918.572778841979 0.002929862906 -918.615654174145 -0.042875332166 -918.619323528802 -0.003669354657 -918.619666362586 -0.000342833784 -918.619731225655 -0.000064863068 -918.619739248844 -0.000008023190 -918.619744720191 -0.000005471347 -918.619750398999 -0.000005678808 -918.619745670659 0.000004728340 -918.619723143422 0.000022527237 -918.619718302199 0.000004841223 -918.619716027481 0.000002274718 -918.619784718199 -0.000068690718 -918.619800956111 -0.000016237912 -918.619800892672 0.000000063439 -918.619800967261 -0.000000074589 -918.619800968286 -0.000000001025 -918.619800968506 -0.000000000220 -918.619800968559 -0.000000000053 -918.619800968581 -0.000000000023 -918.619800969 23 9.149326467267e+02 -5.394341548683e+03 1.933270129906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. 1.03408411e+00 -4.15514938e-01 -1.41380998e-03 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006226213 -0.027297527 -0.000434495 0.013272426 0.021237888 0.000389613 0.014904359 -0.009941806 -0.000081044 -0.013538235 -0.005109079 -0.000140512 -0.004814290 0.016291439 0.000221873 0.016842271 -0.000410524 0.000077620 0.004575033 0.011975950 0.000207084 0.003687980 0.005273139 0.000087184 -0.015084218 -0.012781411 -0.000257465 0.001950173 -0.012370650 -0.000185909 -0.014736231 0.012551824 0.000143213 -0.020502453 -0.003271007 -0.000141788 -0.029201171 0.005072577 -0.000039811 0.023281806 0.004158419 0.000162798 0.026008502 0.005505550 0.000199173 -0.008935445 0.002367466 0.000006632 0.012996769 -0.003267489 0.000020707 0.015750247 0.002471644 0.000106252 0.004347097 -0.017258445 -0.000244097 -0.000371424 -0.007704786 -0.000123231 -0.014893551 0.004653203 -0.000001033 -0.009447647 0.009074132 0.000100700 0.003104573 0.002152075 0.000046443 0.003792218 -0.007809934 -0.000108479 -0.000506799 0.001281291 0.000014806 0.001573109 -0.004552186 -0.000072741 0.000798039 -0.003987084 -0.000056950 -0.002762699 0.002113388 0.000028869 -0.000400268 0.000036644 -0.000009086 0.007761175 0.001478774 0.000054309 -0.001472350 0.004009513 0.000051941 -0.004660196 -0.001173267 -0.000038169 -0.006185549 0.004837318 0.000020263 -0.000907037 0.000392960 -0.000004668 0.029201171 0.008766565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.628038753109 -918.628081800591 -0.000043047482 -918.628073725599 0.000008074993 -918.628086389322 -0.000012663724 -918.628086588320 -0.000000198997 -918.628086641746 -0.000000053426 -918.628086645948 -0.000000004202 -918.628086646275 -0.000000000327 -918.628086646462 -0.000000000187 -918.628086646473 -0.000000000011 -918.628086646 10 9.140670023566e+02 -5.362502088673e+03 1.917836600441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1.17436 0.81398 0.75281 0.55834 0.91079 0.95986 0.74671 0.08547 0.19164 0.23711 1.17430 0.81411 0.74102 0.55568 0.92488 0.90799 0.80877 0.16187 0.07017 0.28014 1.17441 0.81409 0.75367 0.53884 0.92564 0.92806 0.75108 0.04306 0.08509 0.24758 1.17440 0.81413 0.75316 0.53999 0.94149 0.91331 0.75330 0.15527 -0.05071 0.24753 0.51961 0.25061 0.51932 0.29413 0.51306 0.21442 0.51630 0.24379 0.51595 0.24293 0.51950 0.25134 0.51342 0.19814 0.51331 0.26759 0.51618 0.25666 0.51623 0.25136 0.48346 0.15073 0.48326 0.15445 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.402691 -0.431396 0.022599 0.021495 0.311671 0.502871 0.246770 0.268425 0.511182 0.282312 -0.402647 -0.428812 -0.475476 -0.476907 -0.539298 0.108631 -0.471899 -0.367670 -0.431071 -0.438939 -0.261508 -0.241874 0.229782 0.186547 0.272520 0.239906 0.241116 0.229161 0.288441 0.219093 0.227158 0.232403 0.365816 0.362290 0.00000 1.01240197e+00 -4.39180454e-01 -3.28186997e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5733 -1.1163 -0.0083 2.8050 -98.3398 -107.5815 -134.7066 -2.8171 0.0705 0.4314 15.2028 5.9611 -21.1639 -2.8171 0.0705 0.4314 130.4869 -40.0567 7.1178 -7.5941 41.1806 2.8665 2.6067 -0.2870 1.2207 0.0489 -4957.8842 -2045.8605 -148.7750 105.3411 -6.8776 -35.7411 -9.3495 -14.4541 -18.8322 -1324.9885 -1199.4799 -464.3509 -2.4129 -4.8266 20.7122 0 -918.6280866 9.71E-9 1.159E-4 11.3029189,4.4319539,-15.7348729,-2.0944084,0.0524356,0.3207504 C01 [X(C20H12O2)] 1.012402 -0.4391805 -0.0032819 @ 0.000073704 -0.000008689 0.000008708 -0.000005599 -0.000064649 0.000002247 -0.000151369 0.000111584 0.000000169 0.000105141 -0.000019972 0.000000372 -0.000239627 -0.000199236 -0.000003489 -0.000231568 -0.000369362 -0.000003344 0.000169225 0.000004133 -0.000001318 0.000283400 0.000320241 0.000006564 0.000225564 0.000087920 0.000004309 -0.000155980 -0.000048043 -0.000000980 0.000229465 0.000251415 -0.000002942 0.000252385 0.000097016 0.000001888 0.000166812 -0.000050338 0.000000108 -0.000287462 -0.000049318 -0.000002689 -0.000110341 -0.000055899 -0.000003194 -0.000205454 -0.000220694 -0.000006079 -0.000082809 -0.000029301 -0.000000893 -0.000097659 0.000122472 0.000002231 -0.000113604 0.000151258 0.000001811 0.000293289 0.000098426 0.000003673 0.000098966 0.000045886 0.000000068 -0.000017943 -0.000110440 -0.000002654 -0.000110444 0.000038129 0.000000289 -0.000040111 0.000023634 0.000003207 -0.000023503 0.000023049 -0.000000019 -0.000057503 0.000007020 0.000001830 -0.000075815 -0.000020039 0.000000417 0.000095057 0.000032317 -0.000000077 0.000016928 0.000029244 0.000000377 -0.000148749 0.000036911 0.000001029 0.000050547 -0.000009590 -0.000000757 0.000047123 -0.000029331 -0.000000834 0.000069809 -0.000236527 -0.000008256 -0.000021875 0.000040772 -0.000001772 272.21279999999985 AuxInfo=1/0/N:21,22,18,19,15,17,13,12,14,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s8s12;s9s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000188022 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,18,19,15,17,13,12,14,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s8s12;s9s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25867.inp" -scrdir="/scratch/" chk=000188022-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188022 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000337 0.000113 0.003925 0.001214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.855548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.9703117346 244 576 244 74 74 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 34 34 34 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,18,19,15,17,13,12,14,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s8s12;s9s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.654331 0.000000 3.782488 4.903148 0.000000 4.973624 3.729266 1.443280 0.000000 4.271544 5.105240 1.435222 2.495056 0.000000 2.477309 6.199389 1.454932 2.497534 2.512970 0.000000 3.728522 6.530516 2.495634 3.820234 1.455345 2.894506 0.000000 6.252623 2.410009 2.493178 1.439782 2.878323 3.815734 4.333618 0.000000 5.208779 4.249498 2.508984 1.445528 3.819222 2.884638 5.004580 2.495143 0.000000 2.393000 7.540413 2.874566 4.317725 2.507791 2.491181 1.445820 5.195350 5.193072 0.000000 1.404853 7.370951 2.467869 3.780178 2.869248 1.412951 2.486721 4.960944 4.297489 1.434590 0.000000 5.711101 4.201365 2.468486 2.843846 1.439710 3.812353 2.535532 2.450138 4.289281 3.841689 4.308150 0.000000 2.955834 6.492551 2.502601 2.857008 3.823973 1.450569 4.344743 4.296688 2.460417 3.829350 2.508479 4.970193 0.000000 6.540641 2.814317 2.858246 2.481896 2.473203 4.313103 3.809241 1.436030 3.803172 4.980890 5.152514 1.387114 5.164297 0.000000 4.334841 5.695058 2.877483 2.489521 4.312704 2.469788 5.183484 3.807538 1.446022 4.960969 3.766425 5.155003 1.379440 4.971350 0.000000 7.443337 1.406178 3.790908 2.469756 4.308520 4.967152 5.763709 1.430394 2.844130 6.585274 6.226204 3.766894 5.129676 2.506325 4.290037 0.000000 6.600246 3.744916 3.793811 2.470064 4.965094 4.300536 6.263612 2.853340 1.415964 6.573160 5.713308 5.124431 3.757984 4.289293 2.500719 2.440710 0.000000 4.852786 7.202997 3.827519 5.030663 2.536601 4.325954 1.432860 5.257714 6.316307 2.461092 3.776147 3.001867 5.776486 4.388947 6.597004 6.664254 7.500575 0.000000 2.752475 8.913024 4.307871 5.750974 3.820540 3.794071 2.495215 6.599152 6.589806 1.433327 2.489605 5.030059 4.997872 6.271223 6.235385 8.001264 7.982673 2.827483 0.000000 7.594464 2.466313 4.297295 2.854021 5.167323 5.164996 6.586111 2.473723 2.462461 7.171705 6.541723 4.923846 4.922876 3.794609 3.794224 1.408189 1.412184 7.654890 8.604901 0.000000 5.024201 8.600880 4.966601 6.273639 3.815604 5.160566 2.471540 6.619172 7.475146 2.834908 4.269498 4.400032 6.581319 5.787042 7.571184 8.035976 8.729272 1.398309 2.442592 8.979189 0.000000 4.147608 9.377447 5.164652 6.581688 4.325415 4.948025 2.870401 7.203077 7.596258 2.457291 3.766329 5.255100 6.254162 6.607344 7.417652 8.632658 8.945251 2.451767 1.395264 9.406109 1.428018 0.000000 6.332420 4.825267 3.460669 3.936916 2.195092 4.701269 2.769638 3.432135 5.382279 4.205168 4.961628 1.093147 5.952947 2.136062 6.224685 4.639755 6.186509 2.670373 5.173991 5.887276 4.011817 5.102774 0.000000 2.661342 7.568532 3.505317 3.955301 4.726457 2.221046 5.008485 5.394830 3.442342 4.206715 2.776329 5.964433 1.098569 6.242497 2.127628 6.193018 4.626781 6.411049 5.147893 5.883808 7.038399 6.496360 6.902177 0.000000 7.617180 2.450309 3.951057 3.464098 3.467219 5.405851 4.697548 2.180740 4.672527 5.960269 6.222782 2.163927 6.225139 1.092880 5.936612 2.726554 4.913166 5.045175 7.189885 4.129614 6.428434 7.389917 2.471440 7.310867 0.000000 4.997048 6.311250 3.973508 3.475766 5.408726 3.465720 6.255007 4.682802 2.192115 5.939004 4.658534 6.220159 2.152877 5.940849 1.096106 4.917246 2.725837 7.675587 7.147984 4.133300 8.613790 8.384119 7.297813 2.448004 6.853392 0.000000 7.048617 4.634237 4.678749 3.462700 5.940946 4.937496 7.173559 3.948999 2.174024 7.336327 6.333573 6.195169 4.102321 5.384964 2.728726 3.430805 1.095672 8.462925 8.710586 2.172978 9.645014 9.758352 7.265519 4.778682 5.991447 2.494121 0.000000 5.844847 6.776241 4.202984 5.187681 2.779741 4.990821 2.192477 5.109180 6.573939 3.459853 4.671301 2.677061 6.419963 4.004521 7.070808 6.443748 7.624754 1.093601 3.920750 7.575753 2.148138 3.433993 1.983205 7.166048 4.454489 8.165782 8.648727 0.000000 2.362083 9.699728 4.917222 6.334644 4.681605 4.103485 3.473295 7.331159 6.984719 2.175771 2.693106 5.979895 5.078605 7.154649 6.409890 8.694244 8.399272 3.920028 1.092718 9.162503 3.442987 2.171311 6.209974 4.991342 8.120296 7.213078 9.023054 5.013398 0.000000 8.641375 2.724780 5.395212 3.951936 6.238875 6.234767 7.667767 3.467179 3.453244 8.269602 7.621800 5.900127 5.894348 4.681936 4.677160 2.178217 2.178725 8.703748 9.702779 1.097918 10.042528 10.497185 6.810863 6.799949 4.832668 4.830089 2.500650 8.571707 10.253952 0.000000 6.089870 9.215674 5.943411 7.189382 4.698110 6.231958 3.460258 7.392056 8.448268 3.930568 5.365158 5.045936 7.661480 6.416582 8.618711 8.781087 9.658116 2.163731 3.432121 9.810249 1.095661 2.189740 4.450117 8.133482 6.920853 9.672554 10.606866 2.467211 4.347801 10.850653 0.000000 4.784887 10.466005 6.233072 7.658768 5.420781 5.919015 3.965721 8.298410 8.635582 3.452382 4.652244 6.325825 7.160613 7.687343 8.378711 9.727921 9.999479 3.440233 2.165048 10.491114 2.190896 1.095369 6.110508 7.293522 8.445287 9.308541 10.786966 4.329892 2.511431 11.583774 2.519114 0.000000 0.987950 8.700394 3.991008 4.971354 4.763613 2.550998 4.469094 6.346602 4.925633 3.247581 1.991078 6.179661 2.499127 6.840601 3.840392 7.410780 6.255428 5.696544 3.738434 7.376993 5.971147 5.133694 6.915083 1.895008 7.932478 4.332260 6.564468 6.639772 3.312465 8.376721 7.046977 5.765713 0.000000 9.421499 0.989057 5.725090 4.450498 6.041299 6.947523 7.479085 3.253894 4.715039 8.439882 8.181981 5.185015 7.085106 3.798757 6.145832 1.985193 3.927161 8.185470 9.829775 2.525063 9.582736 10.336153 5.811468 8.130198 3.411295 6.621951 4.643926 7.765104 10.584073 2.358047 10.204438 11.427223 9.394824 0.000000 C20H12O2 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,18,19,15,17,13,12,14,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s8s12;s9s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5845931 0.2108458 0.1549572 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= 12246 NPrTT= 64044 LenC2= 10819 LenP2D= 35661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.06D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.358342512736 -918.455733978807 -0.097391466071 -918.574944937758 -0.119210958951 -918.561198099240 0.013746838518 -918.615838481832 -0.054640382592 -918.627419012332 -0.011580530500 -918.627973473268 -0.000554460937 -918.628127225136 -0.000153751867 -918.628137535758 -0.000010310622 -918.628137400898 0.000000134859 -918.628138689007 -0.000001288109 -918.628048415341 0.000090273666 -918.628063697836 -0.000015282495 -918.628063582263 0.000000115572 -918.628063716946 -0.000000134683 -918.628063718089 -0.000000001143 -918.628063719557 -0.000000001468 -918.628063719740 -0.000000000183 -918.628063719734 0.000000000006 -918.628063719776 -0.000000000042 -918.628063720 20 9.140670391034e+02 -5.362501884394e+03 1.917836469836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 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= 800000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 2.72D+03 4.25D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 6.50D+02 5.01D+00. 102 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.77D+00 2.11D-01. 102 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.15D-03 4.41D-03. 93 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 5.14D-07 6.18D-05. 22 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.93D-11 4.77D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.23D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 525 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.912 11.326 262.523 -0.002 0.001 82.422 1161.434 -34.673 643.898 -0.011 -0.003 127.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4728.600S 2017-10-26T06:24:47.000+02:00 -18.80144 -18.80077 -9.97326 -9.97111 -9.92228 -9.92178 -9.92169 -9.92008 -9.91763 -9.91708 -9.91684 -9.91622 -9.91619 -9.91490 -9.91252 -9.91192 -9.90613 -9.90490 -9.90422 -9.90370 -9.90130 -9.90101 -0.97952 -0.97895 -0.81455 -0.78794 -0.75938 -0.75331 -0.71660 -0.70200 -0.68181 -0.67804 -0.66142 -0.63716 -0.59084 -0.58497 -0.56791 -0.56028 -0.54325 -0.52100 -0.50806 -0.48780 -0.47217 -0.46683 -0.45981 -0.43587 -0.42179 -0.41057 -0.40115 -0.39797 -0.38331 -0.38298 -0.37876 -0.37270 -0.36636 -0.36491 -0.35054 -0.34798 -0.33099 -0.32874 -0.32601 -0.32497 -0.31399 -0.30642 -0.29946 -0.28895 -0.28149 -0.27822 -0.25144 -0.23801 -0.22809 -0.21786 -0.20486 -0.16137 -0.08689 -0.06322 -0.04284 -0.03482 -0.01185 0.01056 0.02143 0.02562 0.05552 0.07266 0.09035 0.09687 0.10004 0.11557 0.12459 0.12888 0.13221 0.13562 0.14618 0.14876 0.16259 0.17280 0.18108 0.18924 0.19830 0.19844 0.20782 0.21326 0.22215 0.22710 0.23153 0.23351 0.24228 0.24908 0.25221 0.26323 0.26880 0.27089 0.28116 0.28256 0.29295 0.29479 0.29821 0.30470 0.30966 0.31138 0.32787 0.33169 0.33565 0.34293 0.34333 0.34640 0.34689 0.35511 0.35914 0.36806 0.37133 0.37432 0.37539 0.37941 0.38470 0.38842 0.38975 0.39155 0.39439 0.40028 0.40580 0.41644 0.42417 0.42582 0.43380 0.44153 0.44796 0.46858 0.46951 0.47545 0.48402 0.49252 0.49703 0.50885 0.51372 0.52316 0.53448 0.53599 0.55712 0.56135 0.58362 0.58629 0.60570 0.61248 0.61717 0.62447 0.63139 0.64903 0.65878 0.66638 0.67049 0.67995 0.68996 0.69937 0.71926 0.72194 0.72646 0.75435 0.75731 0.78055 0.79569 0.82503 0.84586 0.86804 0.89304 0.89761 0.92532 0.93414 0.93875 0.95564 0.97555 0.97756 0.98399 0.99442 1.00094 1.00626 1.01146 1.03802 1.07448 1.08790 1.10018 1.11681 1.13268 1.15776 1.17894 1.18675 1.19927 1.20468 1.22948 1.24132 1.25363 1.26471 1.29319 1.30814 1.32854 1.38359 1.40547 1.44056 1.46186 1.52966 1.72153 1.72951 22.22254 22.44577 22.49548 22.51912 22.53699 22.58033 22.59508 22.61540 22.62696 22.65481 22.68884 22.69806 22.72396 22.75498 22.76539 22.76989 22.78528 22.79876 22.80307 22.83723 41.51108 41.51495 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.402681 -0.431397 0.022380 0.021411 0.311475 0.503114 0.246743 0.268533 0.511239 0.282376 -0.402730 -0.428654 -0.475539 -0.476843 -0.539306 0.108601 -0.471926 -0.367621 -0.431103 -0.438938 -0.261500 -0.241858 0.229773 0.186554 0.272511 0.239900 0.241111 0.229167 0.288447 0.219095 0.227157 0.232399 0.365816 0.362294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.036865 -0.069103 0.022380 0.021411 0.311475 0.503114 0.246743 0.268533 0.511239 0.282376 -0.402730 -0.198881 -0.288985 -0.204332 -0.299406 0.108601 -0.230816 -0.138454 -0.142655 -0.219844 -0.034343 -0.009459 0.00000 9.99747248e-01 4.67367305e-01 1.01954528e-03 4.47912106e+02 1.13256705e+01 2.62523252e+02 -1.55551146e-03 1.02160651e-03 8.24215597e+01 -8.8162 -5.1324 -0.0011 -0.0004 0.0004 6.9983 51.3549 59.4221 119.8876 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.3375 59.4220 119.8875 130.9011 171.7817 188.9386 205.6380 258.8286 283.2168 288.7083 306.8780 314.1567 336.8998 364.1370 375.0876 397.6487 432.0833 438.0468 461.8165 473.4723 509.0099 516.1829 534.9336 552.3394 568.0364 568.7006 584.9193 634.6117 634.8841 682.6319 692.4481 704.1443 709.4980 762.4623 773.4505 776.4118 796.3797 798.1265 825.1759 846.7968 866.3540 873.6485 888.0246 918.0354 955.3100 965.0257 971.4775 989.6880 997.3612 997.5156 1030.3257 1051.0776 1079.3476 1123.5631 1136.1804 1157.0342 1165.5173 1174.8431 1187.6667 1202.3435 1211.9366 1245.8499 1257.4402 1264.8130 1305.8838 1321.3485 1366.8048 1386.1071 1402.4209 1408.1008 1412.1401 1427.9111 1435.4688 1444.5619 1474.6104 1485.2586 1508.7033 1518.9348 1567.3629 1589.7029 1596.5581 1606.1724 1620.9969 1634.1074 3083.5069 3112.0092 3129.3090 3135.9291 3143.8862 3145.8501 3154.0142 3165.2095 3178.2884 3180.1326 3585.1304 3594.3363 4.4018 5.1758 4.6317 3.6424 4.5193 5.7625 2.9463 2.6043 2.6709 5.9931 6.4817 2.9257 6.4271 1.3563 2.6324 6.1738 3.4821 7.4308 6.8741 3.5152 5.2370 3.5746 6.7664 3.4687 5.2197 3.8792 6.0760 6.2965 3.7902 7.1815 3.2126 5.7427 2.6234 6.6131 1.7924 1.5135 2.0091 5.5777 1.6189 2.6193 1.4854 5.7561 4.5389 1.3551 1.4281 1.5204 2.2446 1.7269 4.8276 1.4227 3.1691 2.8633 3.0758 2.3719 1.7072 1.4122 1.4484 1.1747 1.3599 1.3614 1.8299 1.6835 1.6354 2.5664 2.4199 2.2816 4.4634 3.1260 2.8274 4.4886 3.2136 3.7203 3.3523 4.4056 4.0896 4.0129 4.3211 4.1292 6.6026 7.9034 6.3646 6.9467 6.4220 7.2799 1.0873 1.0883 1.0855 1.0956 1.0953 1.0900 1.0887 1.0934 1.0969 1.0964 1.0660 1.0653 0.0068 0.0108 0.0392 0.0368 0.0786 0.1212 0.0734 0.1028 0.1262 0.2943 0.3596 0.1701 0.4298 0.1060 0.2182 0.5752 0.3830 0.8401 0.8638 0.4643 0.7994 0.5612 1.1408 0.6235 0.9923 0.7392 1.2248 1.4940 0.9001 1.9717 0.9076 1.6776 0.7781 2.2651 0.6318 0.5375 0.7507 2.0934 0.6495 1.1066 0.6569 2.5885 2.1089 0.6729 0.7679 0.8342 1.2481 0.9966 2.8294 0.8341 1.9821 1.8637 2.1112 1.7642 1.2985 1.1138 1.1592 0.9553 1.1302 1.1595 1.5836 1.5396 1.5236 2.4189 2.4314 2.3470 4.9128 3.5386 3.2764 5.2436 3.7757 4.4692 4.0698 5.4166 5.2394 5.2157 5.7949 5.6130 9.5566 11.7679 9.5585 10.5587 9.9423 11.4535 6.0913 6.2097 6.2632 6.3481 6.3784 6.3554 6.3809 6.4542 6.5286 6.5331 8.0726 8.1089 0.9478 1.7701 1.7125 1.3854 6.9784 1.8883 0.3531 35.0264 61.8967 0.7099 7.3639 27.7863 8.9158 82.8047 48.8171 5.7684 1.2882 6.5269 4.3624 0.0340 0.1946 0.6660 0.3441 7.5710 0.4609 0.4052 7.0147 4.5440 12.7965 2.2756 0.0940 0.9697 8.4961 30.3450 94.8078 33.4874 6.1597 8.7293 55.2407 38.0128 4.9875 4.4320 98.7537 0.4441 6.1831 5.9435 2.4672 0.8524 4.4117 1.3582 16.0011 5.2960 147.5742 44.5122 165.2840 58.7465 26.8508 0.7205 40.0412 50.1514 91.8596 44.8779 2.6456 110.9009 5.7592 6.6421 20.9131 2.2756 10.4606 28.4439 19.1555 16.8559 6.9453 41.6902 47.3544 23.3571 67.6630 13.4984 27.3007 0.0211 3.3410 90.9112 5.4424 1.2114 16.8048 26.2155 4.8541 20.9493 29.0866 14.9338 5.7301 22.5792 13.5371 19.1916 76.0039 34.9490 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.28 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 -0.18 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 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0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 0.50 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 -0.33 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.20 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.33 0.00 0.00 0.33 0.00 0.00 0.19 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.23 0.00 0.00 -0.22 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.44 0.00 0.00 -0.38 0.00 0.00 0.13 0.00 0.00 0.25 0.00 0.00 -0.34 0.00 0.00 0.41 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 0.20 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 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