Gaussian 09 GINC-KIMIK2020 CBGUSER 000277706 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:18,20,19,15,16,17,14,10,13,8,12,11,7,3,5,4,9,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s1s5;s3;s7;s8s9;s5;s7;s10;s13s15;s11;s11;s14;s17s19;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-710.inp" -scrdir="/scratch/" chk=000277706.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277706 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 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 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 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 (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 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 9 34 6 4 5 10 6 8 9 13 7 11 14 12 21 12 15 22 17 18 23 16 24 19 25 16 26 27 20 28 29 30 31 20 32 33 1.3698 0.9955 1.2143 1.4318 1.4216 1.4344 1.4983 1.3842 1.4365 1.4286 1.4936 1.4106 1.4052 1.4114 1.0946 1.3829 1.3713 1.0911 1.4071 1.4904 1.088 1.3706 1.0916 1.3937 1.0924 1.4264 1.0905 1.0884 1.3938 1.0885 1.0994 1.1081 1.096 1.4005 1.0876 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 3 3 6 3 3 9 2 2 4 6 6 11 4 4 12 1 1 5 3 3 15 7 7 17 8 8 9 5 5 16 7 7 19 10 10 16 13 13 15 11 11 20 11 11 11 29 29 30 14 14 20 17 17 19 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 34 5 10 10 6 8 8 9 13 13 4 7 7 11 14 14 12 21 21 5 12 12 15 22 22 17 18 18 9 23 23 16 24 24 19 25 25 16 26 26 15 27 27 20 28 28 29 30 31 30 31 31 20 32 32 19 33 33 112.2429 119.0167 122.9572 118.0184 122.0335 120.5881 117.3536 118.0813 119.8976 122.0188 120.3447 122.4773 117.124 121.3696 118.8912 119.7111 121.3449 120.0468 118.6081 121.7945 115.8211 122.3843 120.9023 118.8768 120.2208 119.1016 121.3548 119.5389 118.5343 120.9235 120.5406 120.6713 118.376 120.9525 120.6991 119.6038 119.697 120.7313 120.6893 118.5793 119.7722 121.2637 118.9638 120.6189 119.5993 119.7803 111.6192 110.9943 113.3104 105.8695 107.505 107.1483 119.6213 120.2176 120.1612 120.2445 119.916 119.8394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 5 5 10 10 4 4 10 10 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 3 3 9 9 2 2 4 4 6 6 14 14 6 6 11 11 4 4 21 21 1 1 5 5 3 3 22 22 7 7 18 18 7 7 7 17 17 17 5 5 24 24 7 7 25 25 10 10 26 26 11 11 28 28 14 14 32 32 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 9 9 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 7 7 7 7 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 5 12 6 8 6 8 9 13 9 13 15 22 15 22 2 7 2 7 12 21 12 21 1 12 1 12 16 24 16 24 11 14 11 14 17 18 17 18 19 25 19 25 9 23 9 23 8 23 8 23 16 26 16 26 20 28 20 28 29 30 31 29 30 31 15 27 15 27 20 32 20 32 13 27 13 27 19 33 19 33 17 33 17 33 -0.694 179.2008 179.6107 -2.2503 -1.4167 176.7223 0.5186 179.9766 -178.5049 0.9531 -179.7949 0.2195 -0.8126 179.2018 126.3211 -56.2859 -51.8751 125.5179 2.6963 -177.4753 -179.08 0.7484 -179.2954 0.8168 1.2588 -178.6291 -0.4703 179.6981 178.9657 -0.8658 -34.6593 143.404 148.0076 -33.9291 178.5461 -2.2491 0.4984 179.7032 -178.0861 1.7879 0.01 179.884 -1.3341 179.1179 178.835 -0.713 179.6634 -0.7868 -0.4425 179.1073 0.1733 -179.9213 -179.8413 0.0642 -0.6914 179.7458 -179.9108 0.5264 -68.6888 49.16 169.7726 110.5125 -131.6387 -11.026 -0.1874 -179.9959 179.6397 -0.1687 -0.3349 179.6804 179.7913 -0.1935 0.3395 -179.8476 -179.5679 0.245 0.3725 -179.5801 179.9345 -0.0181 0.1447 -179.9026 -179.8705 0.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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= 11026 NPrTT= 57078 LenC2= 9976 LenP2D= 32882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.53D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00465 0.01428 0.01557 0.01577 0.01682 0.01716 0.01760 0.01863 0.01933 0.01972 0.01978 0.01999 0.02049 0.02068 0.02076 0.02088 0.02092 0.02096 0.02101 0.02121 0.02123 0.02144 0.02148 0.02179 0.02205 0.02281 0.02911 0.04802 0.07066 0.07365 0.14291 0.15625 0.15979 0.15999 0.15999 0.16000 0.16000 0.16002 0.16003 0.16005 0.16018 0.16050 0.16090 0.16333 0.21846 0.22007 0.22259 0.22547 0.22596 0.23256 0.23954 0.24509 0.24631 0.24939 0.24970 0.24993 0.25357 0.29572 0.31284 0.32597 0.33457 0.33722 0.34031 0.34285 0.34416 0.34583 0.34672 0.34771 0.34835 0.34993 0.35024 0.35056 0.35109 0.35826 0.36476 0.37675 0.38758 0.39411 0.39991 0.41336 0.41450 0.42921 0.43468 0.44670 0.45776 0.46170 0.46752 0.47051 0.47833 0.48817 0.48929 0.50114 0.50727 0.53304 0.82576 RFO step: Lambda=-1.07213132D-06. 1 2 3 0.00113955 0.00000171 0.00000000 0.00000155 0.00000114 0.00000114 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 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 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 2.64406 1.86815 2.40694 2.73816 2.74753 2.71583 2.84707 2.66101 2.72966 2.71022 2.84535 2.70883 2.68854 2.67364 2.06813 2.64298 2.63794 2.06455 2.67995 2.86861 2.06589 2.63677 2.07697 2.66197 2.06952 2.69804 2.06959 2.06923 2.67015 2.07241 2.08614 2.08629 2.08673 2.67125 2.06970 2.07115 1.95485 2.08156 2.14938 2.05093 2.18679 2.07663 2.01895 2.07334 2.08555 2.12409 2.07753 2.09841 2.10457 2.11892 2.06909 2.09261 2.13265 2.06129 2.08917 2.14207 2.02969 2.11136 2.12371 2.07866 2.08079 2.05715 2.14637 2.07965 2.08898 2.11812 2.07606 2.11615 2.10899 2.05793 2.11515 2.07555 2.09241 2.10264 2.09168 2.08885 2.08685 2.10024 2.09598 2.12758 2.07038 2.08519 1.95996 1.93098 1.92835 1.84326 1.89972 1.89882 2.08101 2.09848 2.10369 2.09246 2.09224 2.09849 0.02663 -3.12760 3.13757 -0.04947 -0.06056 3.03558 0.00158 3.12196 -3.08664 0.03374 -3.11477 0.01863 -0.02879 3.10461 2.44686 -0.77300 -0.65062 2.41270 0.06205 -3.09309 -3.12071 0.00735 -3.11803 0.03677 0.04527 -3.08311 -0.01462 -3.13969 3.10511 -0.01995 -0.58744 2.47727 2.63336 -0.58511 3.08344 -0.06385 0.01975 -3.12754 -3.06196 0.06672 0.00394 3.13263 -0.02423 3.10925 3.13111 -0.01859 3.12760 -0.00607 -0.02639 3.12312 0.00391 3.13911 -3.12948 0.00572 -0.02887 3.12129 3.11820 -0.01483 -0.75523 1.29947 -2.87982 2.38059 -1.84789 0.25601 -0.01093 -3.13710 3.11460 -0.01157 -0.01932 3.12563 3.13530 -0.00293 0.01657 -3.14041 -3.11864 0.00756 0.01398 -3.12852 -3.13625 0.00444 0.01052 -3.13016 -3.13445 0.00805 0.00010 0.00011 0.00027 -0.00007 -0.00001 -0.00007 -0.00007 -0.00009 -0.00004 -0.00008 -0.00033 0.00012 0.00004 0.00002 -0.00002 -0.00009 -0.00005 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00018 -0.00001 -0.00009 -0.00003 -0.00003 -0.00013 -0.00004 -0.00003 -0.00006 -0.00006 -0.00005 -0.00004 -0.00003 0.00004 0.00002 -0.00002 0.00001 -0.00007 0.00003 0.00004 -0.00007 -0.00002 0.00009 -0.00023 0.00012 0.00010 0.00022 -0.00010 -0.00012 -0.00002 0.00000 0.00002 -0.00005 -0.00002 0.00007 0.00000 0.00002 -0.00002 -0.00002 0.00021 -0.00019 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00010 -0.00005 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00025 0.00015 0.00040 -0.00011 0.00007 -0.00013 0.00005 -0.00011 -0.00020 -0.00026 -0.00098 0.00034 0.00016 0.00008 -0.00006 -0.00018 0.00002 0.00000 0.00011 0.00002 -0.00006 0.00008 -0.00004 -0.00027 -0.00005 -0.00019 -0.00004 -0.00005 -0.00021 -0.00007 -0.00012 -0.00007 -0.00015 -0.00010 -0.00006 -0.00005 -0.00036 0.00007 -0.00014 0.00008 -0.00034 0.00008 0.00024 -0.00024 -0.00011 0.00035 -0.00078 0.00046 0.00035 0.00058 -0.00010 -0.00038 -0.00010 0.00007 0.00003 -0.00022 -0.00006 0.00028 0.00001 0.00006 -0.00008 -0.00011 0.00095 -0.00084 -0.00008 0.00002 0.00006 0.00005 0.00014 -0.00019 0.00040 -0.00026 -0.00015 -0.00009 -0.00016 0.00025 0.00007 -0.00032 0.00025 0.00025 -0.00001 -0.00024 -0.00022 -0.00001 -0.00029 0.00005 0.00031 0.00020 -0.00009 0.00000 0.00010 -0.00006 -0.00004 0.00010 -0.00025 -0.00016 0.00076 0.00026 0.00095 0.00045 -0.00020 -0.00003 -0.00036 -0.00020 -0.00006 -0.00003 0.00012 0.00015 -0.00165 -0.00105 -0.00116 -0.00056 -0.00010 0.00005 -0.00057 -0.00042 0.00006 -0.00003 -0.00011 -0.00020 0.00011 0.00016 0.00027 0.00032 0.00154 0.00313 0.00100 0.00258 0.00115 0.00033 -0.00047 -0.00129 -0.00113 -0.00161 0.00047 -0.00001 -0.00014 -0.00002 -0.00030 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0.00011 0.00004 -0.00010 0.00003 -0.00005 -0.00045 0.00000 -0.00028 -0.00007 -0.00007 -0.00029 -0.00010 -0.00011 -0.00012 -0.00020 -0.00004 -0.00010 -0.00007 0.00007 0.00010 -0.00014 0.00005 -0.00036 0.00013 0.00020 -0.00035 -0.00012 0.00047 -0.00111 0.00043 0.00073 0.00057 0.00001 -0.00049 -0.00013 0.00005 0.00008 -0.00026 -0.00010 0.00035 0.00001 0.00017 -0.00018 -0.00005 0.00082 -0.00078 -0.00010 0.00001 0.00009 0.00008 0.00012 -0.00020 0.00050 -0.00035 -0.00016 -0.00004 -0.00026 0.00030 0.00003 -0.00038 0.00036 0.00025 -0.00008 -0.00017 -0.00019 0.00001 -0.00001 -0.00026 0.00032 0.00013 -0.00012 -0.00002 0.00014 -0.00008 -0.00003 0.00012 -0.00007 -0.00108 0.00082 0.00010 0.00097 0.00025 -0.00017 -0.00030 -0.00031 -0.00044 -0.00006 -0.00011 0.00009 0.00004 -0.00244 -0.00166 -0.00175 -0.00097 -0.00013 0.00024 -0.00079 -0.00043 -0.00078 0.00028 -0.00064 0.00041 0.00056 0.00029 0.00042 0.00015 0.00164 0.00290 0.00091 0.00218 0.00097 0.00058 -0.00033 -0.00072 -0.00108 -0.00158 0.00021 -0.00029 0.00023 0.00024 -0.00015 -0.00013 0.00069 0.00068 -0.00030 -0.00032 0.00016 0.00002 0.00020 0.00006 0.00028 0.00030 0.00066 0.00067 0.00314 0.00270 0.00287 0.00274 0.00231 0.00248 -0.00031 -0.00030 -0.00005 -0.00004 -0.00003 0.00015 0.00047 0.00066 -0.00005 -0.00007 0.00010 0.00008 -0.00012 -0.00012 -0.00013 -0.00014 -0.00002 -0.00001 -0.00020 -0.00020 2.64448 1.86838 2.40753 2.73802 2.74763 2.71563 2.84703 2.66078 2.72951 2.70995 2.84382 2.70906 2.68877 2.67375 2.06807 2.64275 2.63794 2.06456 2.68005 2.86864 2.06579 2.63680 2.07692 2.66152 2.06952 2.69777 2.06952 2.06916 2.66985 2.07231 2.08603 2.08616 2.08653 2.67121 2.06960 2.07108 1.95492 2.08166 2.14924 2.05098 2.18642 2.07676 2.01915 2.07299 2.08543 2.12456 2.07642 2.09884 2.10531 2.11949 2.06910 2.09212 2.13252 2.06134 2.08925 2.14181 2.02959 2.11171 2.12372 2.07882 2.08062 2.05710 2.14719 2.07887 2.08887 2.11812 2.07616 2.11623 2.10911 2.05774 2.11565 2.07521 2.09226 2.10260 2.09142 2.08914 2.08688 2.09986 2.09634 2.12783 2.07030 2.08502 1.95977 1.93099 1.92833 1.84301 1.90004 1.89895 2.08089 2.09846 2.10383 2.09237 2.09221 2.09860 0.02656 -3.12867 3.13839 -0.04937 -0.05959 3.03583 0.00141 3.12166 -3.08695 0.03330 -3.11483 0.01852 -0.02870 3.10465 2.44442 -0.77467 -0.65237 2.41174 0.06192 -3.09285 -3.12150 0.00692 -3.11881 0.03705 0.04463 -3.08270 -0.01406 -3.13939 3.10553 -0.01980 -0.58581 2.48017 2.63427 -0.58293 3.08442 -0.06327 0.01942 -3.12827 -3.06305 0.06514 0.00415 3.13234 -0.02400 3.10949 3.13097 -0.01872 3.12830 -0.00540 -0.02669 3.12281 0.00407 3.13913 -3.12927 0.00578 -0.02858 3.12159 3.11885 -0.01415 -0.75209 1.30217 -2.87694 2.38333 -1.84559 0.25848 -0.01125 -3.13740 3.11455 -0.01160 -0.01936 3.12578 3.13577 -0.00227 0.01652 -3.14048 -3.11854 0.00764 0.01386 -3.12863 -3.13638 0.00430 0.01050 -3.13018 -3.13465 0.00785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000060 0.007874 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096102e-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 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 9 34 6 4 5 10 6 8 9 13 7 11 14 12 21 12 15 22 17 18 23 16 24 19 25 16 26 27 20 28 29 30 31 20 32 33 1.3992 0.9886 1.2737 1.449 1.4539 1.4372 1.5066 1.4081 1.4445 1.4342 1.5057 1.4335 1.4227 1.4148 1.0944 1.3986 1.3959 1.0925 1.4182 1.518 1.0932 1.3953 1.0991 1.4087 1.0951 1.4277 1.0952 1.095 1.413 1.0967 1.1039 1.104 1.1043 1.4136 1.0952 1.096 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 4 4 5 3 3 6 3 3 9 2 2 4 6 6 11 4 4 12 1 1 5 3 3 15 7 7 17 8 8 9 5 5 16 7 7 19 10 10 16 13 13 15 11 11 20 11 11 11 29 29 30 14 14 20 17 17 19 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 34 5 10 10 6 8 8 9 13 13 4 7 7 11 14 14 12 21 21 5 12 12 15 22 22 17 18 18 9 23 23 16 24 24 19 25 25 16 26 26 15 27 27 20 28 28 29 30 31 30 31 31 20 32 32 19 33 33 112.0049 119.2647 123.1502 117.5097 125.2936 118.982 115.6775 118.7937 119.4933 121.7014 119.0336 120.2302 120.5832 121.4053 118.5503 119.8979 122.1916 118.1032 119.7007 122.7315 116.2927 120.9718 121.6794 119.0982 119.2208 117.866 122.978 119.1552 119.6895 121.3592 118.9497 121.2462 120.8363 117.9109 121.1891 118.9204 119.8864 120.4725 119.8443 119.6822 119.568 120.3351 120.091 121.9015 118.624 119.4727 112.2974 110.637 110.4861 105.6111 108.8461 108.7944 119.2331 120.2341 120.5325 119.8891 119.8764 120.2345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 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 34 34 5 5 10 10 4 4 10 10 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 3 3 9 9 2 2 4 4 6 6 14 14 6 6 11 11 4 4 21 21 1 1 5 5 3 3 22 22 7 7 18 18 7 7 7 17 17 17 5 5 24 24 7 7 25 25 10 10 26 26 11 11 28 28 14 14 32 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 9 9 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 7 7 7 7 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 5 12 6 8 6 8 9 13 9 13 15 22 15 22 2 7 2 7 12 21 12 21 1 12 1 12 16 24 16 24 11 14 11 14 17 18 17 18 19 25 19 25 9 23 9 23 8 23 8 23 16 26 16 26 20 28 20 28 29 30 31 29 30 31 15 27 15 27 20 32 20 32 13 27 13 27 19 33 19 33 17 33 17 1.5258 -179.1981 179.7695 -2.8346 -3.4701 173.9258 0.0907 178.875 -176.8513 1.933 -178.4633 1.0672 -1.6497 177.8808 140.1947 -44.2899 -37.2777 138.2377 3.555 -177.2208 -178.8032 0.421 -178.6499 2.107 2.5938 -176.6493 -0.8379 -179.8907 177.9099 -1.143 -33.658 141.9372 150.8803 -33.5246 176.6683 -3.6583 1.1315 -179.195 -175.4377 3.823 0.2258 179.4864 -1.3882 178.1469 179.3996 -1.0652 179.1983 -0.348 -1.5119 178.9418 0.2241 179.8579 -179.3058 0.3279 -1.6541 178.8368 178.6596 -0.8496 -43.2716 74.454 -165.0013 136.3979 -105.8766 14.6682 -0.6265 -179.7424 178.4532 -0.6627 -1.1072 179.0856 179.6392 -0.1679 0.9496 -179.9323 -178.6848 0.4333 0.801 -179.2507 -179.6939 0.2544 0.6029 -179.3452 -179.5906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:18,20,19,15,16,17,14,10,13,8,12,11,7,3,5,4,9,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s1s5;s3;s7;s8s9;s5;s7;s10;s13s15;s11;s11;s14;s17s19;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.327005 0.000000 3.720657 3.510284 0.000000 4.160480 2.357504 1.431766 0.000000 2.452220 4.715399 1.421621 2.458779 0.000000 5.655426 1.214331 2.563305 1.498292 3.849701 0.000000 6.505453 2.377674 3.175709 2.552714 4.512200 1.493618 0.000000 3.627396 2.927345 2.446041 1.384241 2.826608 2.463113 3.619897 0.000000 1.369822 4.993624 2.450928 2.792372 1.436482 4.289015 5.166400 2.401894 0.000000 4.899391 3.951888 1.434382 2.518310 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-0.03238 1.17428 0.81407 0.74612 0.54711 0.90816 0.91312 0.83304 0.09664 0.17471 0.19992 1.17432 0.81400 0.74792 0.53213 0.91047 0.90700 0.82114 0.14057 0.10579 0.20519 1.17437 0.81392 0.75509 0.54765 0.89541 0.82709 0.90063 0.15630 0.22927 0.05079 1.17437 0.81409 0.75437 0.52435 0.89926 0.91787 0.80739 0.02558 0.16380 0.18351 1.17437 0.81409 0.75249 0.54555 0.90467 0.90745 0.81273 0.06437 0.09965 0.20736 1.17437 0.81400 0.75304 0.53888 0.88753 0.83572 0.90621 0.20101 0.22486 0.09146 1.17413 0.81427 0.72093 0.73390 0.92879 0.92478 0.90500 0.24150 0.21831 0.18385 1.17436 0.81411 0.75349 0.52121 0.87505 0.82995 0.92439 0.04080 0.16845 0.15460 1.17441 0.81409 0.75798 0.52514 0.88085 0.81367 0.92002 0.11897 0.13011 0.09245 0.51433 0.21900 0.51724 0.23025 0.51275 0.22528 0.52334 0.29939 0.51664 0.22461 0.51789 0.24706 0.51871 0.24426 0.51960 0.23643 0.50993 0.26183 0.49988 0.21693 0.51522 0.25933 0.51920 0.24518 0.51876 0.24913 0.48086 0.16446 0.8831 2.0019 3.6447 4.2511 -101.7830 -110.5623 -119.5044 0.1422 1.5044 0.8964 8.8336 0.0543 -8.8878 0.1422 1.5044 0.8964 32.7630 9.6362 31.4810 -1.7595 49.1411 46.2884 3.7892 0.5638 -2.6493 15.7221 -4401.6294 -1245.5988 -1225.3786 233.7049 86.1784 258.0612 -98.1310 -89.6910 -200.0945 -1079.7394 -929.6003 -383.0852 -45.4178 5.5580 80.0098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:18,20,19,15,16,17,14,10,13,8,12,11,7,3,5,4,9,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s1s5;s3;s7;s8s9;s5;s7;s10;s13s15;s11;s11;s14;s17s19;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.396577 0.000000 3.798024 3.665438 0.000000 4.254786 2.398915 1.448969 0.000000 2.495953 4.847614 1.453932 2.504622 0.000000 5.752194 1.273696 2.625250 1.506607 3.927125 0.000000 6.713026 2.412579 3.248907 2.616360 4.644915 1.505693 0.000000 3.682563 2.842776 2.461631 1.408143 2.842919 2.468048 3.749094 0.000000 1.399174 5.049229 2.494702 2.857994 1.444472 4.359071 5.336408 2.432699 0.000000 4.966723 4.209882 1.437154 2.538184 2.471766 3.106310 3.187495 3.797708 3.790143 0.000000 8.050967 2.973438 4.450035 3.881652 5.893621 2.563450 1.433453 5.005857 6.662510 4.084984 0.000000 2.376428 4.234090 2.865854 2.471316 2.474245 3.801414 4.983575 1.414831 1.398603 4.299928 6.297912 0.000000 2.955480 6.104765 2.494796 3.812974 1.434189 5.118496 5.613152 4.276359 2.514094 2.824277 6.758727 3.789783 0.000000 6.562603 3.595827 3.360954 3.042529 4.561396 2.517706 1.422714 4.091458 5.284704 3.289491 2.472247 5.101804 5.398519 0.000000 5.188924 5.589832 2.474108 3.813286 2.843861 4.502097 4.476873 4.932506 4.287629 1.395939 5.257015 5.138749 2.439559 4.376022 0.000000 4.350474 6.419255 2.874741 4.323040 2.465741 5.356403 5.555361 5.133492 3.791118 2.451231 6.505671 4.938646 1.395320 5.330209 1.427742 0.000000 9.035278 4.346551 5.409330 5.029828 6.812588 3.839255 2.442609 6.187903 7.680395 4.836624 1.418167 7.419486 7.526574 2.805654 5.807721 7.109503 0.000000 8.652731 2.880947 5.132210 4.445693 6.565344 3.045445 2.593833 5.443265 7.258159 4.812521 1.518002 6.785390 7.470559 3.885614 5.985738 7.238446 2.532410 0.000000 7.764493 4.796177 4.589678 4.437308 5.732750 3.824430 2.466604 5.489519 6.547255 4.228538 2.866970 6.453274 6.372058 1.408654 5.069809 6.096048 2.446492 4.384061 0.000000 8.925187 5.097087 5.482714 5.266056 6.760306 4.338992 2.835907 6.399896 7.645976 4.914184 2.474999 7.498381 7.374448 2.434616 5.741799 6.944522 1.412982 3.848577 1.413565 0.000000 4.551042 2.531555 3.446377 2.152320 3.937154 2.606226 3.935187 1.094407 3.422173 4.680608 5.062875 2.175739 5.370258 4.422422 5.904600 6.200738 6.284660 5.355307 5.787988 6.597284 0.000000 5.933667 3.815389 2.187718 2.772949 3.464722 2.763099 2.509121 4.165144 4.674515 1.092513 3.136848 4.950280 3.916537 2.856949 2.152033 3.436550 3.861047 3.854998 3.678588 4.107278 4.866487 0.000000 2.564897 4.903277 3.959044 3.462619 3.457327 4.660002 5.888149 2.192425 2.152072 5.392680 7.186593 1.093224 4.663043 6.001712 6.200520 5.900693 8.324533 7.614514 7.339813 8.402652 2.526110 6.030990 0.000000 2.652018 7.029383 3.499012 4.709506 2.209268 6.094290 6.655161 4.935948 2.771428 3.922832 7.835883 4.163004 1.099085 6.385432 3.425112 2.142576 8.603094 8.539773 7.343760 8.402002 6.014515 5.014814 4.850640 0.000000 5.675767 3.847161 2.916418 2.685049 3.876749 2.697664 2.174949 3.539779 4.473228 3.185199 3.457949 4.347226 4.757306 1.095142 4.206770 4.899613 3.900758 4.764979 2.172790 3.429275 3.996275 3.124745 5.217252 5.658646 0.000000 6.260725 6.209397 3.462439 4.696578 3.938943 5.145847 4.881698 5.908873 5.382483 2.160940 5.410995 6.207787 3.428569 4.788307 1.095179 2.187796 5.766920 6.112723 5.234163 5.702048 6.830402 2.474295 7.277700 4.320304 4.810629 0.000000 5.006443 7.490775 3.969695 5.418019 3.458703 6.427835 6.549120 6.201273 4.676996 3.439799 7.427689 5.911891 2.165465 6.262839 2.192058 1.094991 7.930622 8.160139 6.896366 7.706323 7.276279 4.334472 6.821176 2.462996 5.850048 2.519076 0.000000 10.049488 5.055967 6.367991 5.989247 7.789754 4.726184 3.435465 7.144141 8.684190 5.705264 2.168872 8.408918 8.463362 3.902277 6.606070 7.962441 1.096670 2.707574 3.437024 2.173479 7.186152 4.668265 9.308145 9.551294 4.997385 6.441087 8.736508 0.000000 8.118111 2.649517 4.663625 4.069166 6.043090 2.860792 2.843118 5.069036 6.749160 4.353170 2.189664 6.339787 6.914258 4.216778 5.495158 6.697846 3.363663 1.103936 4.933342 4.586354 5.072555 3.475076 7.186055 7.962771 4.950208 5.662693 7.612313 3.618646 0.000000 8.877155 2.638149 5.605795 4.666585 6.994107 3.193262 3.011544 5.425597 7.491432 5.535939 2.168987 6.821343 8.041085 4.307287 6.800690 7.969764 3.170337 1.104016 4.882129 4.419296 5.116472 4.675506 7.532087 9.076520 5.106894 7.040144 8.945187 3.326669 1.758829 0.000000 9.646985 3.975631 6.033053 5.476498 7.472812 4.114150 3.482347 6.526684 8.257134 5.521355 2.167260 7.851009 8.269518 4.631567 6.562164 7.891700 2.619367 1.104251 4.859563 4.028533 6.459096 4.486353 8.700621 9.354075 5.600657 6.517483 8.739781 2.337268 1.795996 1.795481 0.000000 7.930044 5.719335 5.089755 5.077327 6.042428 4.692549 3.457326 6.030605 6.827449 4.767324 3.962146 6.833592 6.561926 2.176596 5.421112 6.294138 3.442785 5.479129 1.095239 2.184207 6.385549 4.396860 7.680895 7.448167 2.505837 5.579051 7.007482 4.345800 6.012900 5.954301 5.932638 0.000000 9.871317 6.169494 6.476404 6.335626 7.706992 5.434827 3.931856 7.463841 8.627696 5.820992 3.460662 8.528522 8.222107 3.431614 6.503887 7.700668 2.177288 4.709431 2.181658 1.096003 7.661955 5.026357 9.427814 9.228132 4.340595 6.339711 8.374510 2.498514 5.502683 5.273960 4.694265 2.521872 0.000000 0.988581 7.008022 4.005775 4.751999 2.568179 6.256232 7.090989 4.419493 1.992865 4.960630 8.402983 3.227776 2.505200 6.860427 4.911267 3.859936 9.311244 9.054866 7.976927 9.139456 5.370319 6.003569 3.540415 1.892109 5.983523 5.930211 4.345494 10.317396 8.498155 9.383636 9.997972 8.081967 10.039862 0.000000 0.6174803 0.2305953 0.1964734 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= 224 224 225 225 225 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 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 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 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= 11026 NPrTT= 57078 LenC2= 9920 LenP2D= 32567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.61D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.326912605465 -843.439322749634 -0.112410144169 -843.549903605237 -0.110580855603 -841.117024248976 2.432879356261 -843.367872564153 -2.250848315177 -843.629722292555 -0.261849728402 -843.646091345961 -0.016369053405 -843.648605040394 -0.002513694433 -843.648912395214 -0.000307354821 -843.648935922959 -0.000023527745 -843.649067090163 -0.000131167204 -843.649065091560 0.000001998603 -843.649067737931 -0.000002646372 -843.649067737253 0.000000000678 -843.649067800351 -0.000000063098 -843.649067804984 -0.000000004633 -843.649067805170 -0.000000000186 -843.649067805141 0.000000000029 -843.649067805162 -0.000000000020 -843.649067805 19 8.404038233551e+02 -4.834985854999e+03 1.715670313254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47424184e-01 7.87623255e-01 1.43393999e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 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 0.026876196 -0.000992374 0.009948354 -0.020223361 -0.009466497 -0.076781600 -0.010627595 0.003026596 0.000748884 -0.008461319 0.007472631 0.000812740 0.008005422 -0.004073557 0.000506863 0.020895387 0.004824849 0.064876495 0.002517996 -0.000744639 0.000407920 0.003798375 -0.012635017 -0.007790836 -0.002263499 0.004280579 0.001940190 -0.010471095 -0.010164712 -0.009357830 -0.009451321 0.003888494 -0.001985052 -0.007666318 -0.003555871 -0.005778688 0.006219694 -0.017324155 -0.006481059 0.008804430 -0.005875664 0.003042802 0.007348304 0.013492864 0.009087432 -0.004074902 0.015259848 0.006374575 -0.001462075 0.002564809 -0.004665571 -0.003607031 -0.000142531 -0.020672732 -0.000469735 -0.004283506 0.008852189 -0.006342177 -0.000102310 0.011844580 -0.001865947 0.001161696 0.000129855 -0.000973305 0.001084200 0.000018244 0.002949977 -0.002063708 0.000444436 0.005156096 0.004257933 0.003879730 0.001823447 -0.001008855 -0.000321691 -0.002045028 0.002628362 0.000391258 0.003315822 0.002287294 0.002410871 -0.003462268 0.003189013 -0.001697369 0.003873105 0.003988503 -0.001642068 0.000109476 0.003362837 0.003106086 -0.004417853 0.003078706 0.004119292 0.000620604 -0.002501495 0.004577898 -0.002693361 0.000666645 0.003171059 -0.001736140 -0.005580970 -0.003517256 0.076781600 0.012204911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.662149111380 -843.662484125961 -0.000335014582 -843.662462560849 0.000021565113 -843.662488275249 -0.000025714400 -843.662651134519 -0.000162859270 -843.662649652809 0.000001481710 -843.662651755211 -0.000002102402 -843.662651707584 0.000000047627 -843.662651813532 -0.000000105948 -843.662651816567 -0.000000003035 -843.662651816636 -0.000000000069 -843.662651816705 -0.000000000069 -843.662651816674 0.000000000031 -843.662651817 13 8.393891050220e+02 -4.788263224671e+03 1.692956274559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 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 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13230 0.85944 0.94934 0.89634 1.03273 1.20664 1.21674 0.26929 0.42080 0.42092 1.13254 0.85914 0.97354 0.88780 1.32067 0.97775 1.06314 0.41331 0.35041 0.23668 1.17436 0.81370 0.74993 0.50468 0.89376 0.88757 0.81458 -0.17904 -0.01032 0.11052 1.17430 0.81382 0.74524 0.45956 0.89005 0.88210 0.84599 -0.10650 -0.00078 0.04576 1.17429 0.81383 0.74511 0.46637 0.90675 0.87596 0.84186 -0.24753 0.02077 0.11896 1.17458 0.81366 0.78188 0.43086 0.91930 0.70243 0.85327 0.08115 0.22193 0.06263 1.17435 0.81378 0.74714 0.49233 0.87862 0.82417 0.90138 0.00014 0.11850 -0.10492 1.17441 0.81398 0.75555 0.56595 0.91131 0.88163 0.81012 0.11325 0.16213 0.19652 1.17446 0.81382 0.77273 0.36617 0.76328 0.90433 0.85710 0.03908 0.11787 0.14776 1.17437 0.81391 0.75384 0.56080 0.93877 0.87219 0.80467 0.19603 0.07636 0.18930 1.17445 0.81385 0.75780 0.42602 0.86426 0.78679 0.90651 -0.07172 0.08257 -0.05169 1.17431 0.81408 0.74655 0.55703 0.90938 0.89487 0.83632 0.09002 0.17826 0.19030 1.17435 0.81403 0.74704 0.55465 0.91119 0.88724 0.82146 0.14295 0.12252 0.20123 1.17440 0.81394 0.75485 0.55421 0.90436 0.80052 0.90059 0.15947 0.23363 0.04682 1.17440 0.81411 0.75478 0.53159 0.89987 0.89931 0.80839 0.01767 0.16909 0.18842 1.17440 0.81412 0.75283 0.55200 0.90636 0.88599 0.81503 0.05912 0.11162 0.20553 1.17440 0.81403 0.75237 0.55199 0.88944 0.81543 0.90627 0.19021 0.23830 0.07168 1.17418 0.81429 0.72374 0.73034 0.93016 0.92285 0.88213 0.23242 0.22433 0.16423 1.17440 0.81414 0.75313 0.53279 0.87788 0.80658 0.92725 0.02708 0.18522 0.15313 1.17444 0.81412 0.75756 0.53782 0.88661 0.79006 0.91944 0.10987 0.16226 0.07869 0.51180 0.21380 0.51541 0.21853 0.51046 0.23176 0.51882 0.29739 0.51529 0.22335 0.51551 0.25038 0.51576 0.25074 0.51614 0.24929 0.50751 0.25832 0.50420 0.23209 0.51256 0.27783 0.51550 0.25171 0.51570 0.25502 0.48390 0.15794 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 H H H H H H H H H H H H H H -0.404534 -0.214976 0.240253 0.250476 0.283636 -0.041702 0.154507 -0.384854 0.043405 -0.380253 0.311173 -0.391122 -0.376639 -0.342784 -0.257633 -0.277008 -0.404135 -0.798678 -0.251584 -0.230860 0.274404 0.266064 0.257781 0.183787 0.261360 0.234110 0.233503 0.234570 0.234169 0.263718 0.209612 0.232785 0.229284 0.358165 0.00000 4.32302017e-01 8.65647465e-01 1.50319335e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0988 2.2003 3.8207 4.5438 -99.8457 -113.0814 -118.2031 -1.0689 2.1256 0.7670 10.5310 -2.7047 -7.8264 -1.0689 2.1256 0.7670 29.3126 8.6880 27.0314 -0.2514 49.2871 48.1638 2.1732 4.4175 -1.4037 15.3674 -4670.9758 -1160.3941 -1333.4421 250.5309 116.9099 285.4172 -167.4922 -103.6730 -259.3784 -1123.2329 -1005.7824 -379.4982 -70.1548 6.0452 82.0486 0 -843.6626518 5.343E-9 1.166E-4 7.8295608,-2.0108421,-5.8187187,-0.7946907,1.5803475,0.5702522 C01 [X(C18H14O2)] 0.432302 0.8656475 1.5031933 @ 0.000028217 -0.000065658 -0.000045427 0.000059219 -0.000077330 -0.000285142 -0.000040286 0.000022168 -0.000034486 0.000053407 -0.000082467 -0.000143021 0.000175570 0.000031740 0.000084551 -0.000173486 0.000167608 0.000744216 0.000292544 -0.000162439 -0.000389941 -0.000071775 0.000043220 0.000034227 -0.000313761 -0.000040444 -0.000056175 0.000021199 -0.000048110 -0.000014448 0.000044827 -0.000030563 -0.000015942 0.000138790 0.000002845 0.000016183 -0.000056366 0.000007872 -0.000041539 -0.000170446 0.000114158 0.000168014 0.000078953 -0.000026366 0.000015440 -0.000087247 0.000028551 -0.000013639 -0.000014031 0.000004666 0.000079082 -0.000195317 0.000091345 0.000019614 0.000097207 -0.000046248 -0.000066365 -0.000001658 0.000036743 -0.000080813 0.000000771 0.000015903 0.000013748 0.000004250 0.000017906 0.000007513 -0.000025516 0.000026843 0.000013987 -0.000022563 0.000007844 -0.000006763 -0.000015254 -0.000014601 -0.000008341 -0.000011934 -0.000027469 -0.000028165 0.000012747 -0.000044293 -0.000020622 0.000024915 -0.000029729 0.000015574 -0.000011166 -0.000028438 0.000014113 0.000026371 0.000046435 0.000029077 0.000052662 -0.000032968 -0.000007419 0.000006937 0.000023749 -0.000032528 0.000017967 0.000002817 -0.000021796 0.000074253 0.000064709 0.000057234 248.19139999999987 AuxInfo=1/0/N:18,20,19,15,16,17,14,10,13,8,12,11,7,3,5,4,9,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s1s5;s3;s7;s8s9;s5;s7;s10;s13s15;s11;s11;s14;s17s19;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000277706 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:18,20,19,15,16,17,14,10,13,8,12,11,7,3,5,4,9,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s1s5;s3;s7;s8s9;s5;s7;s10;s13s15;s11;s11;s14;s17s19;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1437.inp" -scrdir="/scratch/" chk=000277706-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 000277706 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 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 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 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 (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| 0.000801 0.000129 0.027502 0.008110 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.713746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.2551899300 228 536 228 69 69 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 0 248.19139999999987 AuxInfo=1/0/N:18,20,19,15,16,17,14,10,13,8,12,11,7,3,5,4,9,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s1s5;s3;s7;s8s9;s5;s7;s10;s13s15;s11;s11;s14;s17s19;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.396576 0.000000 3.798024 3.665438 0.000000 4.254785 2.398916 1.448969 0.000000 2.495953 4.847613 1.453932 2.504622 0.000000 5.752193 1.273696 2.625250 1.506607 3.927124 0.000000 6.713026 2.412579 3.248908 2.616361 4.644915 1.505694 0.000000 3.682564 2.842776 2.461632 1.408143 2.842919 2.468047 3.749094 0.000000 1.399173 5.049229 2.494701 2.857994 1.444472 4.359071 5.336408 2.432700 0.000000 4.966724 4.209881 1.437154 2.538184 2.471766 3.106310 3.187495 3.797708 3.790144 0.000000 8.050967 2.973438 4.450035 3.881652 5.893620 2.563449 1.433453 5.005856 6.662510 4.084983 0.000000 2.376428 4.234090 2.865854 2.471316 2.474245 3.801414 4.983575 1.414832 1.398604 4.299928 6.297912 0.000000 2.955480 6.104765 2.494796 3.812974 1.434189 5.118496 5.613152 4.276360 2.514093 2.824278 6.758726 3.789783 0.000000 6.562602 3.595827 3.360953 3.042529 4.561395 2.517706 1.422714 4.091457 5.284704 3.289490 2.472246 5.101803 5.398518 0.000000 5.188924 5.589831 2.474108 3.813286 2.843861 4.502097 4.476873 4.932506 4.287629 1.395939 5.257014 5.138749 2.439559 4.376021 0.000000 4.350474 6.419255 2.874741 4.323041 2.465742 5.356403 5.555362 5.133492 3.791118 2.451232 6.505671 4.938647 1.395320 5.330209 1.427743 0.000000 9.035278 4.346551 5.409330 5.029828 6.812588 3.839255 2.442609 6.187902 7.680395 4.836623 1.418167 7.419486 7.526574 2.805654 5.807721 7.109503 0.000000 8.652731 2.880946 5.132211 4.445693 6.565344 3.045445 2.593833 5.443264 7.258159 4.812521 1.518002 6.785390 7.470559 3.885614 5.985738 7.238447 2.532409 0.000000 7.764493 4.796178 4.589678 4.437308 5.732749 3.824430 2.466604 5.489519 6.547255 4.228538 2.866970 6.453274 6.372058 1.408654 5.069809 6.096049 2.446493 4.384062 0.000000 8.925187 5.097087 5.482714 5.266056 6.760306 4.338992 2.835906 6.399896 7.645977 4.914184 2.474999 7.498382 7.374448 2.434617 5.741799 6.944522 1.412982 3.848577 1.413566 0.000000 4.551042 2.531554 3.446377 2.152320 3.937154 2.606226 3.935188 1.094407 3.422175 4.680609 5.062875 2.175740 5.370259 4.422422 5.904600 6.200739 6.284660 5.355306 5.787988 6.597284 0.000000 5.933666 3.815388 2.187718 2.772949 3.464722 2.763098 2.509121 4.165143 4.674515 1.092513 3.136848 4.950280 3.916537 2.856948 2.152033 3.436550 3.861046 3.854998 3.678587 4.107277 4.866487 0.000000 2.564897 4.903276 3.959043 3.462618 3.457326 4.660001 5.888149 2.192425 2.152073 5.392680 7.186592 1.093224 4.663043 6.001712 6.200520 5.900693 8.324533 7.614514 7.339813 8.402652 2.526110 6.030990 0.000000 2.652018 7.029383 3.499011 4.709506 2.209268 6.094290 6.655161 4.935948 2.771427 3.922832 7.835882 4.163003 1.099085 6.385432 3.425112 2.142576 8.603094 8.539773 7.343760 8.402002 6.014515 5.014814 4.850639 0.000000 5.675767 3.847161 2.916418 2.685049 3.876748 2.697665 2.174949 3.539779 4.473228 3.185199 3.457948 4.347227 4.757306 1.095142 4.206769 4.899614 3.900757 4.764979 2.172790 3.429275 3.996276 3.124744 5.217251 5.658645 0.000000 6.260724 6.209398 3.462439 4.696579 3.938943 5.145847 4.881699 5.908874 5.382483 2.160940 5.410995 6.207788 3.428569 4.788307 1.095179 2.187796 5.766920 6.112724 5.234164 5.702048 6.830403 2.474296 7.277700 4.320304 4.810629 0.000000 5.006443 7.490774 3.969694 5.418018 3.458703 6.427835 6.549120 6.201273 4.676995 3.439799 7.427688 5.911891 2.165464 6.262839 2.192058 1.094990 7.930622 8.160139 6.896366 7.706323 7.276279 4.334472 6.821175 2.462996 5.850047 2.519076 0.000000 10.049489 5.055967 6.367991 5.989248 7.789754 4.726185 3.435466 7.144141 8.684191 5.705264 2.168873 8.408918 8.463362 3.902278 6.606070 7.962442 1.096671 2.707575 3.437024 2.173479 7.186153 4.668264 9.308145 9.551293 4.997385 6.441087 8.736508 0.000000 8.118111 2.649517 4.663626 4.069167 6.043090 2.860793 2.843119 5.069035 6.749160 4.353170 2.189664 6.339787 6.914258 4.216778 5.495158 6.697847 3.363662 1.103936 4.933342 4.586353 5.072555 3.475077 7.186055 7.962771 4.950209 5.662694 7.612313 3.618647 0.000000 8.877154 2.638149 5.605795 4.666586 6.994107 3.193261 3.011544 5.425596 7.491432 5.535939 2.168988 6.821342 8.041085 4.307287 6.800690 7.969764 3.170337 1.104016 4.882130 4.419296 5.116471 4.675506 7.532086 9.076520 5.106894 7.040145 8.945186 3.326670 1.758829 0.000000 9.646985 3.975631 6.033053 5.476498 7.472812 4.114150 3.482347 6.526683 8.257135 5.521355 2.167260 7.851009 8.269518 4.631567 6.562164 7.891701 2.619367 1.104251 4.859563 4.028533 6.459096 4.486353 8.700621 9.354075 5.600657 6.517485 8.739781 2.337268 1.795996 1.795481 0.000000 7.930043 5.719335 5.089754 5.077327 6.042427 4.692549 3.457325 6.030604 6.827448 4.767324 3.962146 6.833592 6.561925 2.176597 5.421111 6.294138 3.442786 5.479129 1.095239 2.184208 6.385549 4.396859 7.680894 7.448166 2.505837 5.579051 7.007481 4.345800 6.012900 5.954301 5.932638 0.000000 9.871317 6.169494 6.476404 6.335626 7.706991 5.434827 3.931856 7.463841 8.627696 5.820991 3.460662 8.528523 8.222106 3.431615 6.503886 7.700668 2.177289 4.709432 2.181658 1.096004 7.661955 5.026357 9.427813 9.228132 4.340595 6.339711 8.374509 2.498514 5.502684 5.273961 4.694266 2.521872 0.000000 0.988581 7.008022 4.005775 4.751998 2.568179 6.256232 7.090989 4.419494 1.992864 4.960631 8.402983 3.227776 2.505200 6.860427 4.911268 3.859936 9.311244 9.054866 7.976927 9.139456 5.370320 6.003569 3.540415 1.892109 5.983524 5.930211 4.345494 10.317397 8.498155 9.383636 9.997972 8.081967 10.039862 0.000000 C18H14O2 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 0 248.19139999999987 AuxInfo=1/0/N:18,20,19,15,16,17,14,10,13,8,12,11,7,3,5,4,9,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s1s5;s3;s7;s8s9;s5;s7;s10;s13s15;s11;s11;s14;s17s19;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6174803 0.2305953 0.1964734 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= 11026 NPrTT= 57078 LenC2= 9920 LenP2D= 32567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.61D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.351699119289 -843.451477121954 -0.099778002665 -843.502370159107 -0.050893037153 -841.180446932749 2.321923226358 -843.404012150438 -2.223565217689 -843.623932783803 -0.219920633365 -843.656197403087 -0.032264619284 -843.661905143800 -0.005707740714 -843.662621867083 -0.000716723282 -843.662723834487 -0.000101967405 -843.662726113621 -0.000002279134 -843.662665543619 0.000060570002 -843.662665859025 -0.000000315405 -843.662665806237 0.000000052788 -843.662665995334 -0.000000189096 -843.662666020256 -0.000000024923 -843.662666021643 -0.000000001387 -843.662666021766 -0.000000000123 -843.662666021824 -0.000000000057 -843.662666021807 0.000000000016 -843.662666022 20 8.393889671854e+02 -4.788262813816e+03 1.692955990679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789151. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 7.78D+02 1.51D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.03D+02 2.82D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 7.75D-01 8.52D-02. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.44D-04 1.15D-03. 79 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 8.22D-08 2.44D-05. 14 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 9.87D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.15D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.076 -6.432 214.575 16.726 -0.787 133.035 539.573 -8.987 494.146 68.856 5.907 255.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2958.300S 2018-03-20T10:22:31.000+01:00 -18.80920 -18.74719 -9.98535 -9.98439 -9.93666 -9.93617 -9.92839 -9.92639 -9.92210 -9.91942 -9.91881 -9.91879 -9.91716 -9.91583 -9.91581 -9.91409 -9.91215 -9.91139 -9.90927 -9.88452 -0.98879 -0.94115 -0.80752 -0.78601 -0.76028 -0.71890 -0.70331 -0.69175 -0.68641 -0.67090 -0.62387 -0.59541 -0.57638 -0.57219 -0.55792 -0.53612 -0.51307 -0.50154 -0.47221 -0.46013 -0.45519 -0.42815 -0.42116 -0.41580 -0.40490 -0.39359 -0.38882 -0.38293 -0.37445 -0.37207 -0.36551 -0.36228 -0.35394 -0.33832 -0.33752 -0.33239 -0.32869 -0.31992 -0.31258 -0.31013 -0.30440 -0.30203 -0.28748 -0.25184 -0.23692 -0.23050 -0.22310 -0.20221 -0.19078 -0.09873 -0.07581 -0.05503 -0.04001 -0.03085 0.01082 0.01399 0.03890 0.09334 0.09548 0.09601 0.10318 0.10931 0.11429 0.12810 0.12900 0.13486 0.13754 0.14393 0.14519 0.15507 0.15726 0.17237 0.17608 0.18042 0.18818 0.20008 0.20770 0.21521 0.21864 0.22507 0.23135 0.23845 0.24153 0.24559 0.25852 0.26026 0.26523 0.27138 0.28281 0.28737 0.29367 0.30008 0.31090 0.31864 0.32124 0.32656 0.33365 0.33799 0.34088 0.34720 0.35160 0.35529 0.35936 0.36579 0.37220 0.37521 0.38132 0.38764 0.39163 0.39715 0.40089 0.40162 0.40616 0.41230 0.41878 0.42431 0.42557 0.43263 0.44433 0.44679 0.46375 0.47314 0.47913 0.49055 0.49676 0.51818 0.52438 0.52905 0.54054 0.55082 0.56341 0.57914 0.59249 0.59611 0.60203 0.62098 0.62487 0.63333 0.63889 0.65587 0.67060 0.67139 0.70448 0.71157 0.71645 0.73460 0.75588 0.77470 0.78042 0.81704 0.84334 0.86782 0.87612 0.89137 0.90176 0.91900 0.92892 0.93458 0.95201 0.96385 0.97001 0.97320 0.98711 0.99699 1.01631 1.01950 1.04514 1.08035 1.08170 1.10089 1.11543 1.12814 1.13875 1.15496 1.17563 1.20235 1.20994 1.23068 1.24948 1.26239 1.30997 1.33744 1.37227 1.41946 1.47811 1.49775 1.68269 1.72013 22.25121 22.39928 22.46908 22.53351 22.56083 22.57359 22.58398 22.59123 22.62027 22.64027 22.66193 22.67327 22.68951 22.70107 22.71894 22.76350 22.78433 22.79038 41.50511 41.55844 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 H H H H H H H H H H H H H H -0.404493 -0.214970 0.240448 0.250493 0.283756 -0.041811 0.154470 -0.384964 0.043413 -0.380194 0.311233 -0.391260 -0.376629 -0.342973 -0.257713 -0.276950 -0.404099 -0.798673 -0.251511 -0.230827 0.274394 0.266017 0.257798 0.183774 0.261424 0.234127 0.233472 0.234547 0.234183 0.263718 0.209618 0.232759 0.229260 0.358163 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 O O C C C C C C C C C C C C C C C C C C -0.046330 -0.214970 0.240448 0.250493 0.283756 -0.041811 0.154470 -0.110569 0.043413 -0.114177 0.311233 -0.133462 -0.192855 -0.081549 -0.023585 -0.043478 -0.169552 -0.091154 -0.018753 -0.001567 0.00000 3.25101913e-01 1.73986809e+00 2.50932972e-01 2.76075599e+02 -6.43227999e+00 2.14574968e+02 1.67264037e+01 -7.86892254e-01 1.33034510e+02 -3.6353 -0.0007 -0.0004 0.0002 2.8861 8.6606 34.5497 43.0131 52.1781 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 34.3909 42.9999 52.1676 96.6513 106.4103 151.2049 159.8570 166.6995 201.5869 214.2378 240.2466 285.0919 294.1639 313.4366 360.3838 397.8888 405.1295 419.1524 453.1158 467.0083 472.3703 498.6648 515.0991 531.3076 559.3978 589.3466 627.5175 647.5771 669.7925 705.7878 710.8346 743.6209 759.2169 775.8488 777.9804 788.8326 800.7916 851.7899 856.6318 880.8243 890.4318 947.3773 959.8721 967.5235 989.1416 994.5898 995.9621 1001.5923 1034.0291 1045.3183 1048.6073 1049.1201 1116.4593 1136.3140 1155.0916 1163.7444 1176.6268 1186.0458 1200.2998 1216.0614 1260.9075 1282.8997 1285.8855 1291.3472 1369.5970 1372.4332 1387.8714 1406.2422 1408.7460 1424.3637 1444.6978 1451.4066 1457.4033 1472.3317 1474.7585 1522.2598 1527.2134 1575.9950 1586.8330 1600.4275 1606.4560 1629.3583 2990.6052 3078.5450 3087.5222 3088.8377 3120.4160 3133.7404 3137.6797 3145.7321 3155.0119 3158.2945 3163.9328 3176.1151 3178.2731 3587.6788 6.0176 3.9912 5.2767 5.7821 3.0970 1.7286 1.7901 3.3119 4.8846 4.5816 4.1254 2.0648 2.2951 6.2184 7.1760 3.0749 4.3722 2.6150 3.5601 4.7005 4.1963 4.0252 5.0128 5.1913 5.3417 4.2323 4.3428 4.1470 5.3554 6.1357 3.9840 1.6130 1.5227 4.0229 3.1489 4.0848 2.6749 1.5117 1.8026 1.3687 4.1265 1.3835 1.3940 1.4408 1.3469 1.5403 1.3788 3.8585 3.7937 1.6092 2.2119 2.3087 2.0575 1.5048 1.5406 1.6257 1.0683 1.1048 1.9487 2.3489 2.1141 1.6209 2.2328 2.0637 6.7633 3.8364 2.3514 1.2264 6.7695 1.9293 2.6106 2.7563 1.0931 1.1529 2.6100 4.1345 7.5158 6.3392 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