Gaussian 09 GINC-KIMIK2077 CBGUSER 000029163 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:19,20,21,10,7,11,18,16,14,12,15,17,5,8,9,13,6,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:43O1ONNC3C3CC3C3CCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s10;s3;s1s6s11;s4s12;s8;s9;s2s15;s16s17;s4;s4;s2;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27116.inp" -scrdir="/scratch/" chk=000029163.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029163 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 13 17 21 6 9 12 14 19 20 6 7 8 13 10 22 23 9 15 16 11 24 25 13 26 27 14 28 29 30 31 17 32 18 33 18 34 35 36 37 38 39 40 41 42 43 1.2284 1.3627 1.426 1.3681 1.3778 1.4487 1.4575 1.4642 1.4642 1.3817 1.4902 1.4235 1.4442 1.5376 1.0965 1.0955 1.3979 1.4096 1.3997 1.5363 1.0958 1.0981 1.5281 1.0954 1.096 1.5259 1.0944 1.0914 1.0974 1.0976 1.3995 1.0832 1.3976 1.0847 1.3931 1.0876 1.0959 1.0948 1.0965 1.0965 1.095 1.096 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 6 6 9 14 14 19 6 6 7 3 3 5 5 5 5 10 10 22 5 5 9 3 3 8 7 7 7 11 11 24 10 10 10 13 13 26 3 3 3 14 14 28 1 1 6 4 4 4 12 12 30 8 8 17 9 9 18 2 2 15 16 16 17 4 4 4 35 35 36 4 4 4 38 38 39 2 2 2 41 41 42 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 9 12 12 19 20 20 7 8 8 5 13 13 10 22 23 22 23 23 9 15 15 8 16 16 11 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 6 11 11 12 30 31 30 31 31 17 32 32 18 33 33 15 18 18 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.0181 110.0921 125.6047 124.3028 110.6327 110.6439 110.2606 122.2078 107.7513 130.0404 107.8975 127.1965 124.9051 110.1813 109.0857 110.6657 109.7237 109.4841 107.6577 106.8732 134.4422 118.6846 107.3839 130.0053 122.6107 112.2748 109.6954 109.0068 109.8819 108.7669 107.0681 112.653 109.3057 110.2457 108.3939 107.8516 108.2768 111.934 105.6983 107.1469 112.3594 114.2354 104.8296 124.0575 121.2562 114.6124 110.1604 110.0519 109.9023 110.6948 110.6356 105.2962 119.2792 116.7626 123.9582 117.6301 122.1966 120.1722 119.5378 119.6898 120.7723 121.0231 119.0621 119.9148 111.1967 114.3138 109.1003 108.8935 106.1483 106.7821 109.0421 114.2897 111.2799 106.724 106.1606 108.9346 111.6102 111.6115 107.1368 112.3329 106.89 106.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 21 21 17 17 17 9 9 12 12 6 6 12 12 6 6 6 9 9 9 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 7 7 8 8 6 6 6 8 8 8 6 6 7 7 3 3 5 5 5 5 5 22 22 22 23 23 23 5 5 15 15 5 5 9 9 3 3 8 8 7 7 7 24 24 24 25 25 25 10 10 26 26 27 27 3 3 3 28 28 28 29 29 29 8 8 32 32 9 9 33 33 2 2 15 15 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 21 21 21 6 6 6 6 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 10 9 9 9 9 15 15 15 15 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 15 18 41 42 43 5 13 5 13 8 16 8 16 14 28 29 14 28 29 12 30 31 12 30 31 35 36 37 35 36 37 38 39 40 38 39 40 3 13 3 13 10 22 23 10 22 23 9 15 9 15 1 11 1 11 11 24 25 11 24 25 11 24 25 3 16 3 16 17 32 17 32 18 33 18 33 13 26 27 13 26 27 13 26 27 1 6 1 6 1 6 4 30 31 4 30 31 4 30 31 2 18 2 18 17 34 17 34 16 34 16 34 -0.1 -179.9989 63.3658 -63.2576 -179.9441 0.4385 -179.9036 -179.308 0.3499 -0.2358 179.7662 179.5147 -0.4832 89.7103 -147.6627 -36.2586 -90.0015 32.6255 144.0296 61.6801 -60.647 -176.1662 -60.8179 176.855 61.3358 51.4095 -72.3925 168.1519 174.131 50.329 -69.1266 -167.3173 73.3586 -50.5469 69.9678 -49.3564 -173.2618 179.7808 0.1131 -0.4617 179.8707 -22.934 97.5733 -144.1615 157.3676 -82.1251 36.1401 0.3178 -179.7124 -179.9501 0.0197 -0.4626 176.4385 179.1403 -3.9585 49.2035 171.6812 -71.3808 -70.9195 51.5582 168.4962 171.1335 -66.3888 50.5492 -0.0537 179.9445 179.9709 -0.031 -179.9519 0.087 0.0152 -179.946 -179.9769 0.393 0.0254 -179.6047 -54.6041 -175.168 65.9255 -176.9761 62.46 -56.4465 66.1187 -54.4452 -173.3517 -152.1387 30.8644 -31.0531 151.95 85.9673 -91.0296 178.913 -59.1399 57.1938 60.1597 -177.8932 -61.5595 -59.0936 62.8536 179.1872 -179.8929 0.0049 0.0652 179.963 -0.0043 -179.9441 179.6337 -0.3062 179.8872 -0.1735 -0.0105 179.9289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12806 LenP2D= 40692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.51D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00417 0.00550 0.00639 0.00711 0.00850 0.00903 0.01253 0.01348 0.01434 0.01482 0.01673 0.01915 0.01942 0.02018 0.02036 0.02081 0.02105 0.02132 0.02140 0.02154 0.02183 0.02380 0.02933 0.03249 0.03976 0.04019 0.04379 0.04459 0.04990 0.05473 0.05571 0.05617 0.06011 0.06926 0.06996 0.07480 0.07524 0.08032 0.08115 0.09049 0.09121 0.09601 0.09722 0.10133 0.10633 0.10682 0.12245 0.12734 0.13126 0.14905 0.15667 0.15993 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16038 0.16133 0.16480 0.19028 0.19522 0.19903 0.20573 0.21647 0.22447 0.23005 0.23753 0.24063 0.24460 0.24816 0.24891 0.25031 0.25085 0.25910 0.27717 0.28233 0.28432 0.28938 0.32588 0.33024 0.33615 0.33912 0.33950 0.33978 0.34047 0.34082 0.34114 0.34134 0.34147 0.34154 0.34186 0.34197 0.34205 0.34224 0.34237 0.34260 0.34303 0.34529 0.34707 0.35107 0.35265 0.35452 0.36021 0.36417 0.37217 0.38423 0.39099 0.39443 0.40533 0.40860 0.42153 0.44716 0.45197 0.45945 0.46088 0.47205 0.48830 0.50319 0.55416 0.87103 RFO step: Lambda=-2.96901696D-08. 1 2 3 0.00149308 0.00000116 0.00000000 0.00000058 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.41294 2.66161 2.76278 2.67112 2.63955 2.78316 2.77766 2.78531 2.77840 2.67737 2.84841 2.70973 2.76044 2.93000 2.10024 2.09227 2.72890 2.69611 2.67925 2.92635 2.09069 2.09282 2.90452 2.08712 2.09924 2.96025 2.08778 2.08022 2.08929 2.09377 2.65547 2.06689 2.64584 2.06827 2.71108 2.06782 2.08521 2.11283 2.09061 2.09028 2.11664 2.08928 2.09417 2.09427 2.07858 2.04323 1.88133 2.20971 2.18948 2.01380 2.01982 1.98902 2.13847 1.86916 2.27555 1.91024 2.20908 2.16355 1.92077 1.92234 1.93238 1.90889 1.92422 1.85415 1.86591 2.32175 2.09550 1.89797 2.26947 2.11573 1.94767 1.92220 1.90402 1.91323 1.90369 1.87132 1.98458 1.94779 1.91261 1.87683 1.87311 1.86354 1.94532 1.88906 1.88937 1.93210 1.90444 1.90261 2.17337 2.11416 1.99541 2.01630 1.89143 1.89666 1.87517 1.89984 1.88012 2.06006 2.09621 2.12691 2.05946 2.12664 2.09708 2.17943 1.98475 2.11900 2.11662 2.11406 2.05250 1.91177 1.99124 1.91116 1.87633 1.89386 1.87692 1.91053 1.99874 1.91384 1.87019 1.88181 1.88498 1.94271 1.94309 1.83843 1.90948 1.91460 1.91438 0.00072 -3.14090 1.06772 -1.06779 3.14159 -0.01485 -3.13007 -3.08116 0.08681 0.01772 -3.13106 3.08513 -0.06365 1.45174 -2.70274 -0.64285 -1.60183 0.52688 2.58677 1.16717 -0.93711 -2.97556 -1.21847 2.96044 0.92198 0.74317 -1.36081 2.81808 -3.14110 1.03811 -1.06619 -2.88583 1.29713 -0.82474 1.00109 -1.09913 3.06218 -3.13846 -0.02241 0.00606 3.12211 -0.39283 1.71312 -2.52454 2.74510 -1.43214 0.61339 0.00475 3.13842 -3.13361 0.00006 -0.05498 3.06269 3.11660 -0.04892 0.86257 2.99165 -1.24214 -1.25146 0.87763 2.92702 2.99911 -1.15499 0.89440 -0.01399 3.13403 3.13429 -0.00087 -3.13280 0.01239 0.00004 -3.13796 -3.13226 0.01291 0.00138 -3.13664 -0.97264 -3.09940 1.12335 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0.00008 0.00008 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 -0.00009 -0.00010 -0.00010 -0.00010 -0.00008 -0.00009 0.00021 0.00012 0.00016 0.00010 0.00002 0.00005 0.00024 0.00015 0.00019 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00005 -0.00007 -0.00004 0.00000 -0.00002 -0.00001 -0.00004 0.00006 0.00010 0.00010 0.00000 -0.00010 0.00005 0.00006 0.00010 0.00010 0.00000 0.00000 -0.00007 -0.00015 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 -0.00003 -0.00005 0.00000 -0.00006 -0.00003 -0.00006 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00007 -0.00002 -0.00003 -0.00003 -0.00001 -0.00007 0.00001 -0.00015 0.00018 -0.00013 -0.00012 -0.00021 -0.00004 0.00001 0.00004 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00007 0.00012 -0.00008 0.00004 -0.00005 -0.00004 0.00002 -0.00003 -0.00004 0.00007 -0.00013 -0.00010 0.00001 0.00004 0.00008 0.00010 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00008 -0.00007 0.00001 -0.00008 -0.00006 0.00003 0.00008 0.00004 -0.00004 -0.00008 0.00000 0.00005 0.00001 0.00007 -0.00004 -0.00004 -0.00002 0.00009 0.00001 0.00000 0.00014 0.00014 -0.00010 -0.00015 -0.00012 0.00002 0.00047 -0.00060 -0.00015 -0.00009 0.00008 0.00051 0.00068 -0.00158 -0.00162 -0.00163 -0.00230 -0.00234 -0.00235 -0.00001 0.00009 0.00002 0.00064 0.00075 0.00067 -0.00008 -0.00007 -0.00002 -0.00068 -0.00067 -0.00062 0.00031 0.00033 0.00029 0.00091 0.00094 0.00090 -0.00002 -0.00046 0.00005 -0.00038 0.00014 0.00013 0.00013 0.00005 0.00004 0.00004 -0.00011 -0.00009 -0.00002 -0.00001 0.00017 0.00003 0.00068 0.00054 0.00003 0.00008 0.00004 0.00003 0.00008 0.00004 0.00004 0.00009 0.00005 0.00012 -0.00003 0.00011 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00013 -0.00015 0.00005 0.00004 0.00010 0.00006 0.00013 0.00009 0.00005 0.00012 0.00006 0.00003 0.00010 -0.00047 -0.00034 -0.00043 -0.00030 -0.00050 -0.00037 0.00055 0.00037 0.00056 0.00061 0.00043 0.00062 0.00065 0.00047 0.00066 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 2.41300 2.66171 2.76288 2.67113 2.63945 2.78322 2.77772 2.78541 2.77850 2.67738 2.84841 2.70966 2.76029 2.92999 2.10024 2.09226 2.72888 2.69613 2.67928 2.92631 2.09068 2.09281 2.90446 2.08711 2.09924 2.96022 2.08773 2.08022 2.08924 2.09375 2.65542 2.06686 2.64580 2.06826 2.71108 2.06781 2.08517 2.11278 2.09059 2.09026 2.11657 2.08926 2.09414 2.09424 2.07857 2.04316 1.88134 2.20957 2.18966 2.01367 2.01970 1.98881 2.13842 1.86917 2.27559 1.91021 2.20910 2.16355 1.92078 1.92235 1.93238 1.90888 1.92422 1.85414 1.86591 2.32173 2.09552 1.89798 2.26948 2.11570 1.94765 1.92218 1.90399 1.91329 1.90370 1.87131 1.98460 1.94781 1.91261 1.87683 1.87313 1.86347 1.94544 1.88898 1.88941 1.93205 1.90441 1.90263 2.17334 2.11412 1.99548 2.01618 1.89132 1.89668 1.87522 1.89992 1.88022 2.06003 2.09619 2.12696 2.05947 2.12663 2.09708 2.17944 1.98472 2.11903 2.11661 2.11414 2.05243 1.91178 1.99116 1.91110 1.87636 1.89394 1.87696 1.91048 1.99867 1.91384 1.87023 1.88182 1.88505 1.94266 1.94305 1.83841 1.90957 1.91461 1.91438 0.00086 -3.14076 1.06762 -1.06794 3.14147 -0.01483 -3.12959 -3.08176 0.08666 0.01763 -3.13098 3.08563 -0.06297 1.45016 -2.70436 -0.64448 -1.60413 0.52454 2.58442 1.16716 -0.93701 -2.97554 -1.21783 2.96118 0.92265 0.74309 -1.36088 2.81806 3.14140 1.03743 -1.06681 -2.88553 1.29746 -0.82445 1.00200 -1.09819 3.06308 -3.13848 -0.02287 0.00611 3.12172 -0.39269 1.71325 -2.52441 2.74514 -1.43210 0.61342 0.00465 3.13833 -3.13363 0.00006 -0.05482 3.06272 3.11728 -0.04837 0.86260 2.99173 -1.24209 -1.25143 0.87770 2.92706 2.99915 -1.15491 0.89446 -0.01387 3.13400 3.13440 -0.00091 -3.13281 0.01238 0.00004 -3.13795 -3.13240 0.01276 0.00143 -3.13660 -0.97254 -3.09934 1.12348 -3.10679 1.04959 -1.01077 1.13232 -0.99449 -3.05484 -2.62121 0.54354 -0.45551 2.70924 1.54378 -1.57466 -3.12321 -1.01031 1.02122 1.05641 -3.11388 -1.08235 -1.03743 1.07546 3.10699 -3.14135 0.00028 -0.00343 3.13820 -0.00111 -3.14061 3.13698 -0.00252 -3.14129 -0.00172 0.00027 3.13984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.006085 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.598720e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 13 17 21 6 9 12 14 19 20 6 7 8 13 10 22 23 9 15 16 11 24 25 13 26 27 14 28 29 30 31 17 32 18 33 18 34 35 36 37 38 39 40 41 42 43 1.2769 1.4085 1.462 1.4135 1.3968 1.4728 1.4699 1.4739 1.4703 1.4168 1.5073 1.4339 1.4608 1.5505 1.1114 1.1072 1.4441 1.4267 1.4178 1.5486 1.1063 1.1075 1.537 1.1045 1.1109 1.5665 1.1048 1.1008 1.1056 1.108 1.4052 1.0937 1.4001 1.0945 1.4346 1.0942 1.1034 1.1181 1.1063 1.1061 1.1201 1.1056 1.1082 1.1082 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 6 6 9 14 14 19 6 6 7 3 3 5 5 5 5 10 10 22 5 5 9 3 3 8 7 7 7 11 11 24 10 10 10 13 13 26 3 3 3 14 14 28 1 1 6 4 4 4 12 12 30 8 8 17 9 9 18 2 2 15 16 16 17 4 4 4 35 35 36 4 4 4 38 38 39 2 2 2 41 41 42 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 9 12 12 19 20 20 7 8 8 5 13 13 10 22 23 22 23 23 9 15 15 8 16 16 11 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 6 11 11 12 30 31 30 31 31 17 32 32 18 33 33 15 18 18 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.0685 107.7924 126.6073 125.4479 115.3825 115.7273 113.9625 122.525 107.0952 130.3795 109.4485 126.571 123.9623 110.0521 110.1422 110.7172 109.3716 110.2494 106.2348 106.9089 133.0264 120.0633 108.7455 130.0308 121.2224 111.5932 110.1337 109.0922 109.6202 109.0737 107.2189 113.708 111.6003 109.5845 107.5344 107.3215 106.7731 111.4588 108.2353 108.2532 110.7014 109.1166 109.0117 124.5247 121.1326 114.3283 115.5258 108.3708 108.6708 107.4395 108.8529 107.7228 118.0326 120.1038 121.8632 117.9982 121.8477 120.1537 124.8722 113.7179 121.4099 121.2735 121.1267 117.5997 109.5364 114.0898 109.5015 107.5059 108.51 107.5398 109.4652 114.5194 109.655 107.1537 107.8195 108.0015 111.3088 111.3311 105.3342 109.4051 109.6984 109.6857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 21 21 17 17 17 9 9 12 12 6 6 12 12 6 6 6 9 9 9 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 7 7 8 8 6 6 6 8 8 8 6 6 7 7 3 3 5 5 5 5 5 22 22 22 23 23 23 5 5 15 15 5 5 9 9 3 3 8 8 7 7 7 24 24 24 25 25 25 10 10 26 26 27 27 3 3 3 28 28 28 29 29 29 8 8 32 32 9 9 33 33 2 2 15 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 21 21 21 6 6 6 6 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 10 9 9 9 9 15 15 15 15 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 15 18 41 42 43 5 13 5 13 8 16 8 16 14 28 29 14 28 29 12 30 31 12 30 31 35 36 37 35 36 37 38 39 40 38 39 40 3 13 3 13 10 22 23 10 22 23 9 15 9 15 1 11 1 11 11 24 25 11 24 25 11 24 25 3 16 3 16 17 32 17 32 18 33 18 33 13 26 27 13 26 27 13 26 27 1 6 1 6 1 6 4 30 31 4 30 31 4 30 31 2 18 2 18 17 34 17 34 16 34 16 0.0413 -179.9603 61.1761 -61.1797 179.9999 -0.8511 -179.3397 -176.5374 4.9739 1.0152 -179.3963 176.7647 -3.6468 83.1785 -154.8555 -36.8328 -91.7778 30.1882 148.2109 66.8738 -53.6923 -170.487 -69.8135 169.6204 52.8257 42.5808 -77.9684 161.4641 180.0282 59.479 -61.0884 -165.3461 74.3202 -47.2542 57.3582 -62.9755 175.45 -179.8205 -1.2839 0.3469 178.8835 -22.5075 98.1547 -144.6455 157.2825 -82.0554 35.1444 0.2723 179.8184 -179.5424 0.0037 -3.1503 175.479 178.568 -2.8027 49.4215 171.4091 -71.1691 -71.7033 50.2843 167.7061 171.8362 -66.1763 51.2456 -0.8017 179.5668 179.5817 -0.0498 -179.4962 0.7099 0.002 -179.7919 -179.4655 0.7395 0.0788 -179.7162 -55.728 -177.5828 64.3633 -178.0111 60.1341 -57.9198 64.8735 -56.9813 -175.0353 -150.1576 31.1618 -26.0741 155.2452 88.4806 -90.2001 -178.9782 -57.9077 58.4794 60.4927 -178.4369 -62.0498 -59.4777 61.5928 177.9799 -179.9871 0.0145 -0.197 179.8046 -0.0622 -179.9418 179.7364 -0.1432 -179.9823 -0.0986 0.0162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:19,20,21,10,7,11,18,16,14,12,15,17,5,8,9,13,6,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:43O1ONNC3C3CC3C3CCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s10;s3;s1s6s11;s4s12;s8;s9;s2s15;s16s17;s4;s4;s2;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.233779 0.000000 2.960101 5.485507 0.000000 4.152127 8.350048 3.735788 0.000000 3.628820 4.986476 2.223204 5.793579 0.000000 2.362547 5.914820 1.368086 4.626667 1.381715 0.000000 4.231621 5.697725 3.648185 7.061683 1.490219 2.514917 0.000000 4.619480 3.668018 2.236815 5.795057 1.423464 2.265987 2.641278 0.000000 4.289054 4.127726 1.377820 4.603530 2.266147 2.250586 3.730394 1.397878 0.000000 3.653360 7.121066 4.150614 7.010830 2.483117 2.818425 1.537577 3.846594 4.651108 0.000000 2.406573 7.856712 3.820248 6.277207 2.883969 2.501788 2.552513 4.285537 4.705689 1.536347 0.000000 2.919810 6.556154 1.448653 2.446605 3.627982 2.505576 4.983175 3.636804 2.499343 5.237247 4.588784 0.000000 1.228352 7.331549 2.519210 4.794219 2.505727 1.444227 3.003378 3.665096 3.652894 2.550228 1.528051 3.084713 0.000000 3.400329 7.155524 2.465464 1.457518 4.415396 3.339146 5.694313 4.425389 3.333454 5.737382 5.192512 1.525932 3.728374 0.000000 6.022381 2.386605 3.562467 6.943718 2.612139 3.662242 3.371857 1.409634 2.415111 4.773254 5.472014 4.881837 5.029086 5.597633 0.000000 5.468120 3.666900 2.517336 4.791142 3.610930 3.620010 5.026790 2.453988 1.399674 6.025685 6.097577 3.096545 4.977732 3.748062 2.829396 0.000000 6.906392 1.362707 4.124623 7.067914 3.815354 4.617396 4.746397 2.423886 2.765041 6.106422 6.696754 5.205412 6.051135 5.848745 1.399480 2.429144 0.000000 6.673139 2.382911 3.723733 6.123377 4.195126 4.598603 5.417630 2.801822 2.393033 6.627190 6.955451 4.479238 6.027822 5.067183 2.427805 1.397558 1.393102 0.000000 3.667445 9.327731 4.216804 1.464215 6.160318 4.838272 7.291070 6.430569 5.341822 7.034862 6.026086 2.883432 4.610332 2.402563 7.705858 5.753983 7.997080 7.140697 0.000000 5.198982 8.195763 4.196141 1.464240 6.396940 5.339609 7.787446 6.122451 4.777726 7.970957 7.271558 2.874658 5.746539 2.402745 7.119576 4.577995 6.985798 5.843440 2.402663 0.000000 8.713885 1.425967 6.212839 9.361216 5.199340 6.351370 5.539411 4.110469 4.946229 6.995396 7.938077 7.444027 7.682795 8.071123 2.700939 4.806917 2.378195 3.666854 10.259642 9.352172 0.000000 4.667263 5.891140 4.158859 7.698105 2.119368 3.072979 1.096519 3.097505 4.196921 2.168982 2.885699 5.468188 3.479098 6.388739 3.673050 5.438413 5.024923 5.757485 7.826507 8.325887 5.641241 0.000000 5.172615 5.340238 4.316368 7.696078 2.138486 3.345072 1.095487 2.869254 4.132176 2.165152 3.487990 5.704542 3.957149 6.273093 3.193498 5.293162 4.574097 5.447707 8.069655 8.406652 4.984157 1.769514 0.000000 4.514771 7.790069 5.214362 8.065542 3.426028 3.871712 2.168069 4.740286 5.660371 1.095778 2.169366 6.300983 3.491461 6.816724 5.505492 7.022205 6.884320 7.531203 8.017202 9.044820 7.489373 2.447463 2.537843 0.000000 3.810336 7.219662 4.258748 6.773269 2.812820 3.056211 2.160980 4.034676 4.752850 1.098132 2.156805 5.275372 2.832625 5.482907 4.941767 6.073363 6.208878 6.682767 6.908325 7.830301 7.133653 3.061891 2.427398 1.764366 0.000000 2.572607 8.843565 4.605600 6.515059 3.875747 3.367470 3.490191 5.263533 5.600785 2.161707 1.095382 5.169728 2.142692 5.555717 6.462110 6.975161 7.676278 7.891969 6.122183 7.648775 8.918600 3.873978 4.299819 2.510692 2.443412 0.000000 2.879876 8.099890 4.247527 6.857027 3.276742 2.990023 2.851361 4.625468 5.080478 2.174130 1.095966 5.002776 2.136081 5.842519 5.748558 6.446649 6.975438 7.267473 6.493355 7.730848 8.138214 2.754196 3.865488 2.486765 3.067595 1.775944 0.000000 3.894562 6.332704 2.038179 2.737566 4.209406 3.284127 5.637638 3.904949 2.596592 6.095443 5.490889 1.094379 4.027211 2.190133 4.970198 2.731010 5.034143 4.103192 3.296523 2.564658 7.358235 6.011519 6.323294 7.146060 6.205006 6.149872 5.780675 0.000000 2.309190 7.369144 2.054730 2.755992 3.937087 2.653873 5.128509 4.237735 3.284963 5.196040 4.258452 1.091368 2.770705 2.210603 5.556922 4.019050 6.014789 5.376160 2.598484 3.283734 8.176964 5.490139 5.995160 6.195017 5.364336 4.757977 4.533581 1.732089 0.000000 2.911893 7.558216 2.733267 2.103661 4.265547 3.166723 5.351075 4.560724 3.738524 5.140472 4.605972 2.171683 3.262046 1.097372 5.796012 4.422411 6.253827 5.672313 2.660216 3.359081 8.326775 6.138463 5.916108 6.186009 4.760551 4.813583 5.390103 3.095785 2.586446 0.000000 4.286990 6.540943 2.717855 2.101980 4.517319 3.712171 5.841994 4.247932 3.142851 6.055588 5.770156 2.171123 4.385309 1.097618 5.228829 3.283069 5.306978 4.471353 3.357675 2.663880 7.515343 6.604740 6.251653 7.145035 5.705349 6.202998 6.474018 2.552223 3.108528 1.744851 0.000000 6.503830 2.691702 4.365991 7.855400 2.894495 4.167916 3.148861 2.129655 3.377531 4.615895 5.547179 5.759610 5.400144 6.466867 1.083176 3.911434 2.196662 3.431370 8.550326 8.124624 2.399047 3.346352 2.704833 5.165432 4.832753 6.527242 5.776367 5.939739 6.348160 6.538413 6.136799 0.000000 5.644468 4.538084 2.866673 4.195015 4.443032 4.162637 5.910426 3.442215 2.180252 6.772297 6.660119 2.907968 5.381730 3.425922 3.913998 1.084682 3.409228 2.157196 5.235314 3.723727 5.774628 6.331804 6.257823 7.809057 6.783807 7.464575 7.017302 2.271691 3.855960 4.301999 2.951504 4.996102 0.000000 7.601990 2.621573 4.642509 6.578923 5.279853 5.621886 6.500954 3.889428 3.380807 7.710742 8.016908 5.193663 7.033693 5.683175 3.410603 2.147735 2.152876 1.087610 7.681499 6.092620 4.038656 6.820428 6.497732 8.616292 7.739869 8.941527 8.322084 4.659475 6.116640 6.391072 5.000096 4.335781 2.471074 0.000000 3.072878 9.575564 4.277471 2.122565 5.947846 4.604948 6.917111 6.433256 5.519631 6.450283 5.402735 3.173067 4.110452 2.608073 7.768802 6.150898 8.228994 7.523022 1.095894 3.365755 10.390310 7.500884 7.699926 7.380317 6.264863 5.341349 5.948829 3.870699 2.786300 2.392877 3.616402 8.518183 5.795544 8.171428 0.000000 3.482527 9.185451 4.029726 2.159295 5.981052 4.648474 7.116081 6.259651 5.173855 6.949811 5.837451 2.688184 4.423112 2.816139 7.544287 5.609397 7.849069 7.003484 1.094801 2.645519 10.110272 7.509788 7.979041 7.908315 6.995111 6.032845 6.129591 2.942308 2.103081 3.212030 3.815628 8.386488 5.108067 7.560069 1.782295 0.000000 4.643090 10.286244 5.291720 2.096894 7.255933 5.933756 8.378486 7.499257 6.370451 8.073667 7.026331 3.924180 5.652839 3.340708 8.750599 6.671745 8.973975 8.044658 1.096502 2.715777 11.266297 8.911811 9.153873 9.035766 7.918289 7.039122 7.478538 4.196508 3.637701 3.593542 4.170365 9.616258 6.049912 8.502327 1.752632 1.759013 0.000000 6.011541 9.194068 5.275475 2.096193 7.472476 6.378991 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0.03158 0.32639 1.17424 0.81373 0.74574 0.39402 0.90879 0.91756 0.81013 -0.07987 -0.11588 0.21922 1.17418 0.81377 0.75114 0.35836 0.95980 0.83269 0.86419 0.00270 -0.00350 0.23133 1.17419 0.81420 0.72240 0.63033 0.90587 0.87582 0.92481 0.16892 0.11192 0.20062 1.17420 0.81365 0.74654 0.45619 0.93583 0.91545 0.81908 -0.10259 -0.12204 0.20926 1.17422 0.81376 0.76016 0.28833 0.84160 0.96068 0.84065 0.00695 -0.09716 0.19814 1.17427 0.81425 0.72378 0.62110 0.85222 0.91450 0.90415 0.05194 0.19404 0.17093 1.17423 0.81414 0.72638 0.63481 0.90656 0.87683 0.91451 0.11957 0.13979 0.19827 1.17420 0.81415 0.73389 0.65193 0.83527 0.91316 0.93495 0.10838 0.14952 0.13430 1.17451 0.81374 0.79055 0.27293 0.87765 0.94056 0.69594 0.08122 0.08685 0.16421 1.17430 0.81413 0.73583 0.61070 0.84790 0.91744 0.88913 0.13499 0.24272 0.10514 1.17422 0.81394 0.73884 0.57164 0.93074 0.92150 0.81712 0.15713 0.20010 0.29762 1.17428 0.81408 0.74646 0.52087 0.93087 0.92645 0.79390 0.06666 0.09987 0.25734 1.17435 0.81394 0.77451 0.26379 0.78567 0.95792 0.83460 -0.05626 -0.07831 0.19196 1.17430 0.81407 0.74757 0.55498 0.91665 0.93983 0.79137 0.03676 0.14619 0.24391 1.17423 0.81431 0.73446 0.69126 0.87526 0.91838 0.91160 0.15339 0.19456 0.18824 1.17424 0.81430 0.73461 0.68656 0.94579 0.84880 0.90860 0.25148 0.12072 0.17834 1.17427 0.81430 0.74865 0.67812 0.86997 0.82895 0.96890 0.17214 0.12630 0.18015 0.51619 0.25699 0.51782 0.25837 0.51870 0.26753 0.51677 0.26280 0.51323 0.24658 0.51308 0.24627 0.52347 0.24422 0.51542 0.19528 0.51806 0.22022 0.51969 0.23946 0.52032 0.22024 0.51959 0.23210 0.51456 0.23269 0.51443 0.22931 0.52062 0.28325 0.51726 0.25747 0.51687 0.24470 0.52063 0.28445 0.51697 0.25316 0.51683 0.26027 0.51683 0.26050 0.51668 0.23244 2.9354 -1.3401 -0.6327 3.2883 -124.5263 -116.1162 -128.2768 -11.8239 5.6080 -4.7370 -1.5532 6.8569 -5.3037 -11.8239 5.6080 -4.7370 136.7495 -22.3864 -3.4490 2.0183 -21.8127 -6.7742 10.1534 -14.4633 -8.9299 17.1910 -5487.0916 -3169.9015 -285.1552 -105.4593 96.6938 79.1417 -0.0431 -2.1449 14.6003 -1663.1228 -1091.8627 -625.9804 -68.5384 12.7272 51.2644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:19,20,21,10,7,11,18,16,14,12,15,17,5,8,9,13,6,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:43O1ONNC3C3CC3C3CCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s10;s3;s1s6s11;s4s12;s8;s9;s2s15;s16s17;s4;s4;s2;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.402681 0.000000 3.028369 5.595327 0.000000 4.198306 8.550690 3.843712 0.000000 3.716907 5.095171 2.310611 5.914198 0.000000 2.424557 6.024951 1.413498 4.713597 1.416806 0.000000 4.320079 5.834658 3.749406 7.162941 1.507316 2.564332 0.000000 4.710284 3.759248 2.309284 5.946639 1.433927 2.293011 2.669951 0.000000 4.364880 4.211967 1.396788 4.751738 2.312145 2.270595 3.796258 1.444073 0.000000 3.720843 7.263544 4.241354 7.051795 2.505726 2.859656 1.550489 3.880477 4.710798 0.000000 2.454010 7.979681 3.878265 6.326797 2.894919 2.519145 2.563059 4.305457 4.741068 1.548558 0.000000 3.001426 6.676619 1.472786 2.568823 3.738001 2.578743 5.106488 3.735905 2.550741 5.344572 4.677033 0.000000 1.276873 7.458347 2.567541 4.857934 2.540379 1.460760 3.043996 3.703037 3.689608 2.583489 1.537007 3.163771 0.000000 3.415108 7.306294 2.512179 1.469872 4.488621 3.371200 5.760404 4.522305 3.417548 5.764996 5.209503 1.566497 3.749027 0.000000 6.127623 2.494313 3.652480 7.126786 2.623650 3.704190 3.385575 1.426721 2.486988 4.798512 5.492298 5.002670 5.077534 5.725465 0.000000 5.574571 3.690950 2.551216 5.006564 3.663123 3.663754 5.096252 2.493609 1.417797 6.096748 6.154340 3.165770 5.042246 3.887846 2.893817 0.000000 7.007152 1.408461 4.188530 7.268610 3.825608 4.649595 4.764406 2.427884 2.810570 6.133985 6.718150 5.305641 6.096360 5.984171 1.405216 2.470633 0.000000 6.773854 2.380652 3.762724 6.330724 4.228023 4.633588 5.467399 2.823627 2.415419 6.680879 6.996409 4.550975 6.081436 5.201201 2.476715 1.400118 1.434643 0.000000 3.856612 9.665940 4.481478 1.473922 6.445079 5.094451 7.555474 6.734787 5.632134 7.224687 6.233713 3.162749 4.836385 2.488037 8.032986 6.085665 8.327070 7.463594 0.000000 5.432183 8.584163 4.518029 1.470265 6.746172 5.648139 8.118649 6.502603 5.148702 8.212692 7.532145 3.194714 6.016267 2.489663 7.531573 5.005048 7.405626 6.256361 2.468679 0.000000 9.007596 1.461999 6.441704 9.644855 5.423935 6.583331 5.795320 4.305575 5.134166 7.261997 8.187881 7.678453 7.934132 8.315619 2.881037 4.914111 2.448526 3.723808 10.698748 9.819449 0.000000 4.772255 6.047471 4.281852 7.858824 2.158923 3.146655 1.111401 3.148583 4.289412 2.186867 2.901709 5.624754 3.533562 6.492906 3.703069 5.534725 5.062359 5.832249 8.162948 8.755522 5.907781 0.000000 5.277398 5.473333 4.429744 7.792804 2.163008 3.405446 1.107184 2.900512 4.206467 2.195036 3.518701 5.834572 4.015696 6.349602 3.196539 5.362719 4.582109 5.494447 8.319900 8.710862 5.230722 1.774575 0.000000 4.577806 7.956502 5.316705 8.106906 3.462050 3.924211 2.192927 4.789837 5.736391 1.106346 2.184627 6.418670 3.526965 6.849147 5.543972 7.108412 6.926457 7.601547 8.203378 9.294400 7.779568 2.465005 2.577459 0.000000 3.870349 7.356376 4.343498 6.758917 2.836597 3.090346 2.180328 4.068211 4.806691 1.107475 2.178393 5.364220 2.866737 5.483464 4.968866 6.137804 6.235403 6.731510 7.021660 7.971684 7.394111 3.089263 2.466696 1.782107 0.000000 2.576121 8.998322 4.669284 6.527384 3.915173 3.396352 3.531372 5.312126 5.654209 2.208413 1.104457 5.247376 2.145947 5.563973 6.514853 7.051823 7.728633 7.958296 6.255469 7.839780 9.204725 3.901388 4.372252 2.547143 2.519398 0.000000 2.940772 8.197647 4.292281 6.955172 3.267762 3.000795 2.841801 4.622386 5.099314 2.187537 1.110872 5.095772 2.147821 5.879801 5.741605 6.485939 6.971156 7.287114 6.772753 8.073865 8.359844 2.738765 3.873399 2.505595 3.095947 1.778199 0.000000 4.014169 6.475361 2.099531 2.861369 4.377822 3.409881 5.825061 4.059438 2.690945 6.257068 5.635718 1.104807 4.154231 2.213163 5.148009 2.819951 5.180755 4.200720 3.581708 2.943525 7.613305 6.250365 6.507541 7.324630 6.330473 6.272042 5.943687 0.000000 2.370284 7.534267 2.096775 2.827622 4.075877 2.749489 5.281770 4.366627 3.363703 5.322013 4.364326 1.100803 2.857820 2.189780 5.709479 4.116707 6.148084 5.480646 2.867171 3.593722 8.463683 5.685555 6.152826 6.331244 5.460755 4.826195 4.660831 1.795753 0.000000 2.821627 7.678260 2.718883 2.099342 4.247906 3.101525 5.319388 4.584714 3.765798 5.071107 4.516137 2.171265 3.174994 1.105606 5.855528 4.523313 6.335712 5.769288 2.687504 3.409393 8.539435 6.128949 5.911456 6.118104 4.685275 4.729998 5.313952 3.097864 2.500136 0.000000 4.300759 6.670185 2.746525 2.104960 4.560329 3.718636 5.877614 4.320312 3.209696 6.053947 5.764641 2.191629 4.389312 1.107977 5.337144 3.417444 5.430961 4.600675 3.415549 2.690976 7.724276 6.681459 6.295093 7.150412 5.673999 6.201583 6.486960 2.551717 3.095546 1.787675 0.000000 6.653562 2.797081 4.499452 8.051702 2.955517 4.259463 3.207854 2.190249 3.479319 4.687562 5.614951 5.917269 5.495746 6.616594 1.093749 3.987543 2.189432 3.477250 8.900121 8.545487 2.590632 3.409263 2.745102 5.247808 4.907498 6.629753 5.813276 6.151298 6.543085 6.620082 6.259112 0.000000 5.763672 4.548074 2.897132 4.453781 4.512240 4.220555 5.996167 3.494907 2.201280 6.860651 6.736533 2.971975 5.463660 3.594028 3.988152 1.094479 3.461384 2.167425 5.585373 4.187238 5.865224 6.444912 6.343117 7.911108 6.864433 7.557107 7.079031 2.322489 3.944159 4.443144 3.124525 5.081898 0.000000 7.732258 2.528432 4.704105 6.844807 5.321879 5.677647 6.551519 3.916715 3.422539 7.771232 8.074478 5.296134 7.111298 5.864101 3.443048 2.177533 2.170292 1.094244 8.048109 6.551290 3.988268 6.893857 6.536548 8.689670 7.795547 9.026032 8.357520 4.778891 6.251098 6.541368 5.180866 4.351719 2.515568 0.000000 3.157295 9.788948 4.416208 2.116076 6.090299 4.726697 7.038215 6.594592 5.676326 6.514915 5.488455 3.333763 4.215877 2.631908 7.949133 6.356880 8.417906 7.717639 1.103443 3.410973 10.705119 7.675693 7.815192 7.437889 6.274244 5.373593 6.093930 4.035431 2.918447 2.361227 3.626257 8.722445 6.031579 8.414432 0.000000 3.797110 9.702253 4.447288 2.183523 6.468888 5.089759 7.597369 6.756146 5.625819 7.346449 6.227162 3.075436 4.816252 2.965745 8.067786 6.072593 8.355053 7.470943 1.118061 2.800328 10.748678 8.067362 8.450150 8.305647 7.310830 6.318244 6.591438 3.336716 2.512507 3.300436 3.957594 8.946340 5.547644 8.051782 1.791608 0.000000 4.850795 10.609263 5.557474 2.117793 7.524065 6.183120 8.618695 7.790451 6.659660 8.227646 7.229941 4.217680 5.880806 3.405052 9.062624 7.014424 9.297894 8.373796 1.106303 2.737387 11.678840 9.248015 9.361603 9.185479 7.967072 7.159852 7.785535 4.525102 3.952502 3.593189 4.185012 9.943133 6.427991 8.885289 1.793486 1.794297 0.000000 6.192782 9.624227 5.584776 2.114019 7.792741 6.655234 9.131892 7.592072 6.249746 9.131204 8.395639 4.231156 6.899083 3.412962 8.620745 6.083178 8.474238 7.301751 2.706981 1.106127 10.874825 9.785662 9.728767 10.197291 8.845611 8.604797 8.954757 4.009817 4.497065 4.183348 3.625272 9.630483 5.231234 7.533503 3.711340 3.114632 2.506831 0.000000 5.497098 8.471929 4.450797 2.187031 6.756589 5.658105 8.169090 6.459454 5.052043 8.371411 7.608546 3.082238 6.071785 2.946802 7.474986 4.832976 7.300048 6.096832 2.832844 1.120075 9.741446 8.681285 8.829455 9.445760 8.275104 7.997438 8.007250 2.533772 3.363549 3.944491 3.263750 8.514196 3.939793 6.356766 3.829874 2.706818 3.207847 1.791342 0.000000 5.954125 7.939344 4.542618 2.116020 6.681763 5.757149 8.092373 6.246115 4.895551 8.321295 7.834024 3.447648 6.344115 2.667820 7.122707 4.534064 6.851555 5.655819 3.413404 1.105600 9.211195 8.780036 8.562738 9.421656 8.017452 8.224522 8.426961 3.103266 4.123257 3.639682 2.393733 8.153825 3.682918 5.846112 4.222922 3.825212 3.714020 1.787275 1.800647 0.000000 8.833103 2.131442 6.422631 9.881669 5.211019 6.430415 5.438798 4.231719 5.194582 6.960716 7.854290 7.723711 7.717472 8.525760 2.865013 5.152796 2.769215 4.095773 10.822599 10.116357 1.108188 5.352311 4.941969 7.394690 7.250895 8.903209 7.890315 7.685744 8.397118 8.714300 8.062556 2.379834 6.146057 4.491327 10.788300 10.782476 11.846564 11.199578 9.957810 9.609322 0.000000 8.829945 2.131757 6.425999 9.566580 5.207739 6.428420 5.430732 4.231867 5.195262 6.804930 7.875266 7.711726 7.719487 8.195000 2.864814 5.153443 2.769604 4.096582 10.625713 9.864238 1.108241 5.681985 4.708157 7.280655 6.818723 8.833202 8.153654 7.785170 8.508148 8.297381 7.575044 2.381282 6.145599 4.491650 10.545071 10.772976 11.596598 10.906011 9.903054 9.247307 1.808968 0.000000 10.080737 2.048859 7.449286 10.529093 6.519919 7.658548 6.882168 5.371541 6.108020 8.345393 9.287140 8.630595 9.022860 9.241625 3.954836 5.727566 3.330066 4.429006 11.633144 10.609398 1.099935 6.967858 6.284256 8.835818 8.459861 10.302903 9.448094 8.489770 9.445953 9.515290 8.593387 3.683856 6.596300 4.449767 11.687248 11.684938 12.589064 11.643272 10.519547 9.940412 1.805455 1.805357 0.000000 0.3938470 0.2055108 0.1393559 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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12685 LenP2D= 40070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.31D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -919.341912367068 -919.472871392480 -0.130959025412 -919.622539210204 -0.149667817724 -918.916674048821 0.705865161382 -919.628931676975 -0.712257628154 -919.706320773156 -0.077389096181 -919.708004208385 -0.001683435229 -919.708216120460 -0.000211912075 -919.708244361138 -0.000028240679 -919.708248531895 -0.000004170756 -919.708021659129 0.000226872766 -919.708028109084 -0.000006449955 -919.708026850924 0.000001258160 -919.708028256073 -0.000001405149 -919.708028299011 -0.000000042937 -919.708028300088 -0.000000001077 -919.708028300412 -0.000000000324 -919.708028300445 -0.000000000033 -919.708028300434 0.000000000011 -919.708028300 19 9.167453675469e+02 -5.549763671691e+03 2.009676299996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. 1.15487785e+00 -5.27227072e-01 -2.48909167e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.064323004 0.015924022 -0.005219542 0.020256438 0.031592983 -0.000549444 -0.020266625 0.024785602 -0.006629307 -0.001965047 0.002564979 0.002356232 0.023432532 -0.017910563 0.004283868 -0.000571762 -0.008954062 0.004441654 -0.000805642 -0.000510555 0.002507104 0.019914475 -0.011836234 0.002111714 -0.017691396 0.012976292 -0.001436905 0.002186077 -0.001105159 -0.001132373 0.004733918 0.001071012 0.008466514 0.015030201 -0.003534170 -0.012315129 0.043598411 -0.021198372 0.000785953 0.001035526 -0.003263002 0.003438568 -0.007479685 -0.013357272 0.000618284 0.003478452 0.005643152 0.000135162 -0.002277591 -0.037716695 0.002676620 -0.014932018 0.024950487 -0.003618105 -0.019515126 0.002164659 0.009965063 -0.010325060 0.014760756 0.009654343 0.019914953 -0.000028037 0.001959419 0.004627883 -0.005458340 -0.006729201 0.007107006 -0.001306022 0.002870735 0.001204242 -0.007009916 0.000105098 -0.000823961 0.001391365 0.005931721 -0.006795753 -0.002175521 -0.001051168 0.000100529 -0.003188954 -0.007864074 -0.000089464 0.009194489 0.000369378 -0.008396429 -0.003581785 0.004022533 -0.003185711 -0.005789820 -0.000480568 0.004866943 0.005257950 0.000901058 0.007381758 -0.001689425 0.000743528 -0.003839782 0.004932924 -0.000681605 0.004147404 0.003654574 0.000114984 0.003098515 -0.004649252 0.001588813 0.002950222 -0.003631885 -0.011933233 -0.005760609 0.004603751 -0.000458637 -0.005792327 0.003932835 -0.000526330 0.003630740 -0.001479595 -0.013069546 0.005609922 0.000396392 0.003171840 -0.002902344 -0.008446775 -0.003717096 -0.003739628 -0.007777344 0.004348666 0.003172816 0.005800528 -0.000156590 0.064323004 0.011551192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.737130011308 -919.737138189578 -0.000008178270 -919.737138055021 0.000000134557 -919.737138231299 -0.000000176278 -919.737138248072 -0.000000016773 -919.737138250404 -0.000000002331 -919.737138250819 -0.000000000415 -919.737138250842 -0.000000000023 -919.737138250849 -0.000000000008 -919.737138251 9 9.151714739264e+02 -5.472899908810e+03 1.972328588606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790732 -18.741381 -14.049849 -13.983702 -9.981147 -9.962613 -9.950754 -9.940759 -9.934905 -9.928717 -9.916211 -9.914435 -9.911773 -9.911330 -9.909188 -9.908835 -9.908802 -9.907381 -9.905112 -9.901768 -9.900732 -0.965833 -0.935029 -0.904400 -0.830091 -0.775009 -0.760487 -0.718229 -0.688530 -0.679057 -0.658408 -0.650649 -0.632516 -0.631002 -0.595648 -0.576193 -0.552975 -0.530368 -0.518751 -0.514050 -0.485040 -0.469341 -0.459158 -0.432784 -0.424596 -0.422887 -0.415110 -0.411808 -0.409204 -0.400792 -0.392599 -0.384813 -0.381257 -0.377892 -0.375354 -0.366722 -0.363772 -0.357165 -0.350553 -0.340892 -0.334634 -0.332195 -0.321964 -0.316117 -0.313625 -0.307405 -0.302777 -0.299789 -0.298306 -0.289940 -0.280892 -0.255752 -0.246414 -0.194611 -0.191539 -0.180015 -0.148474 -0.087366 -0.025511 -0.006042 0.043561 0.045107 0.067260 0.080637 0.082615 0.088208 0.094173 0.103278 0.109803 0.110045 0.113804 0.115553 0.119413 0.124288 0.131770 0.137189 0.142985 0.153049 0.156083 0.163150 0.165494 0.167582 0.170409 0.173901 0.175180 0.181537 0.186555 0.187147 0.189477 0.196932 0.202831 0.205525 0.210258 0.214070 0.217043 0.230232 0.232297 0.236929 0.246095 0.246720 0.255334 0.261365 0.269797 0.278403 0.279707 0.283011 0.289852 0.291771 0.297494 0.300957 0.304785 0.310324 0.313625 0.316392 0.324615 0.331826 0.339857 0.344588 0.354482 0.356500 0.363769 0.370496 0.371771 0.382890 0.385297 0.388681 0.394820 0.399068 0.407659 0.410239 0.413310 0.419854 0.428578 0.430275 0.441416 0.453826 0.461856 0.472286 0.478369 0.489916 0.501849 0.508579 0.523962 0.527441 0.545221 0.558659 0.564506 0.572131 0.578920 0.602633 0.605822 0.622874 0.636190 0.646539 0.656624 0.667835 0.702629 0.711233 0.751219 0.752188 0.780773 0.786253 0.799057 0.818448 0.824595 0.831194 0.844544 0.872768 0.878020 0.890369 0.915643 0.937169 0.943397 0.955414 0.961334 0.973587 0.983213 0.996419 1.005358 1.013414 1.028749 1.035646 1.048594 1.064235 1.077461 1.081831 1.083657 1.098780 1.108071 1.114623 1.119081 1.132120 1.137173 1.147322 1.171246 1.181357 1.187294 1.204517 1.206523 1.222852 1.253601 1.284336 1.292511 1.324758 1.337252 1.363907 1.387725 1.408604 1.450235 1.487358 1.583305 1.759531 1.802763 22.297528 22.479338 22.503850 22.513161 22.552775 22.569206 22.579526 22.585126 22.600232 22.635469 22.642962 22.659110 22.672363 22.690070 22.724222 22.765045 22.837097 31.523180 31.560880 41.563639 41.581419 29.116509 29.117190 22.045111 22.050014 15.955982 15.956857 15.958320 15.952751 15.952481 15.957304 15.958395 15.954679 15.952980 15.951471 15.957235 15.954869 15.958131 15.953562 15.958419 15.956007 15.958005 2.535302 2.505288 1.918319 1.755910 1.594761 1.484185 1.493842 1.665306 1.639731 1.577265 1.660880 1.515494 1.511732 1.569317 1.554305 1.511580 1.562000 1.487862 1.432641 1.387987 1.646483 1.341380 1.212485 1.111932 1.195329 1.359955 1.172093 1.285171 1.314635 1.189441 1.320040 1.167533 1.190172 1.242588 1.355828 1.455730 1.774506 1.506740 1.210154 1.265836 1.083469 1.394563 1.251401 1.322679 1.383361 1.337858 1.374899 1.492857 1.462659 2.033148 1.523929 1.393231 1.932968 1.927919 1.698075 1.714712 1.794273 1.615364 1.728241 1.823393 1.717961 1.313447 1.301941 1.143697 1.207471 1.230056 1.253151 1.176737 1.619999 1.232488 1.456263 1.331164 1.285488 1.286491 1.209864 1.348455 1.395597 1.394930 1.270414 1.133854 1.122912 1.468869 1.517397 1.476505 1.475408 1.479967 1.552914 1.448098 1.279251 1.383592 1.275466 1.311436 1.486396 1.630900 1.281929 1.481050 1.690309 1.304127 1.491498 1.595311 1.576283 1.570288 1.361318 1.599503 1.637427 1.831022 1.505968 1.489230 1.612809 1.498098 1.526927 1.535877 1.497112 1.361638 1.808963 1.648622 1.654570 1.874796 1.837447 2.106855 2.098358 2.165031 2.190043 2.036031 1.970496 1.928574 1.997350 2.281127 2.179323 2.034388 1.973874 1.703485 2.233671 1.993246 1.840423 1.984650 1.825809 2.076743 1.948907 1.782639 2.440952 2.042212 2.769694 1.877595 2.083296 1.973140 2.230441 2.056399 2.250694 2.621988 2.824730 2.034875 2.265145 2.610668 2.037223 2.608459 2.423175 2.428868 2.521062 2.460102 2.740303 2.658449 2.511863 2.452857 2.632410 2.502212 2.882502 2.823231 2.572951 2.769934 2.879003 2.939295 2.928239 2.999801 2.837471 2.956232 2.838761 2.858404 2.827528 2.761063 2.657924 2.498144 2.811617 2.624081 2.828414 2.733902 2.830335 2.747386 2.664412 2.670677 2.718153 2.673896 2.750206 2.778811 2.677797 2.902998 2.829261 2.740616 2.819116 2.883218 2.932976 2.941242 2.836933 2.781754 2.947154 3.198415 2.810216 2.980955 3.863512 4.033662 5.130630 5.378041 57.411847 57.414484 57.398456 57.390748 57.405830 57.406615 57.407170 57.405208 57.396596 57.408916 57.386159 57.386252 57.398562 57.389186 57.401243 57.389630 57.390379 80.072014 80.071209 105.841095 105.841610 9.151714739264D+02 PT6305.300S Wed May 3 10:40:02 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.226843 -0.235577 -0.175474 -0.006708 0.212312 0.015343 -0.529079 0.154420 0.212675 -0.421187 -0.505076 -0.449740 0.101836 -0.472268 -0.622857 -0.330766 0.337826 -0.365627 -0.655687 -0.663450 -0.561756 0.226825 0.223812 0.213767 0.220435 0.240189 0.240647 0.232316 0.289303 0.261717 0.240849 0.259447 0.248303 0.252750 0.256263 0.196130 0.225270 0.238431 0.194919 0.229875 0.222896 0.222666 0.250877 0.00000 -9.96261 -9.95075 -9.94076 -9.93490 -9.92872 -9.91621 -9.91444 -9.91177 -9.91133 -9.90919 -9.90884 -9.90880 -9.90738 -9.90511 -9.90177 -9.90073 -0.96583 -0.93503 -0.90440 -0.83009 -0.77501 -0.76049 -0.71823 -0.68853 -0.67906 -0.65841 -0.65065 -0.63252 -0.63100 -0.59565 -0.57619 -0.55297 -0.53037 -0.51875 -0.51405 -0.48504 -0.46934 -0.45916 -0.43278 -0.42460 -0.42289 -0.41511 -0.41181 -0.40920 -0.40079 -0.39260 -0.38481 -0.38126 -0.37789 -0.37535 -0.36672 -0.36377 -0.35717 -0.35055 -0.34089 -0.33463 -0.33220 -0.32196 -0.31612 -0.31362 -0.30741 -0.30278 -0.29979 -0.29831 -0.28994 -0.28089 -0.25575 -0.24641 -0.19461 -0.19154 -0.18001 -0.14847 -0.08737 -0.02551 -0.00604 0.04356 0.04511 0.06726 0.08064 0.08261 0.08821 0.09417 0.10328 0.10980 0.11004 0.11380 0.11555 0.11941 0.12429 0.13177 0.13719 0.14298 0.15305 0.15608 0.16315 0.16549 0.16758 0.17041 0.17390 0.17518 0.18154 0.18656 0.18715 0.18948 0.19693 0.20283 0.20553 0.21026 0.21407 0.21704 0.23023 0.23230 0.23693 0.24610 0.24672 0.25533 0.26136 0.26980 0.27840 0.27971 0.28301 0.28985 0.29177 0.29749 0.30096 0.30478 0.31032 0.31362 0.31639 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6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13252 0.85916 0.97089 0.88061 1.06253 1.32151 0.98339 0.24232 0.43902 0.37047 1.13233 0.85936 0.94519 0.90351 0.97320 1.14941 1.30563 0.17925 0.34653 0.47331 1.15916 0.83100 0.81925 0.74410 0.97692 0.97086 1.13860 0.07761 0.08260 0.39890 1.15930 0.83109 0.82684 0.68929 0.92102 0.90002 1.21536 0.08356 0.02184 0.40734 1.17431 0.81377 0.74491 0.43511 0.89538 0.90798 0.80116 -0.08042 -0.11861 0.21954 1.17429 0.81384 0.74815 0.40975 0.94054 0.80781 0.85791 -0.02270 -0.01740 0.23434 1.17424 0.81421 0.72058 0.65305 0.89873 0.86605 0.91768 0.16461 0.11469 0.19500 1.17427 0.81374 0.74373 0.49802 0.91792 0.90058 0.81687 -0.11199 -0.13743 0.21231 1.17430 0.81384 0.75732 0.34199 0.82595 0.94491 0.83125 0.00180 -0.10144 0.19933 1.17430 0.81426 0.72296 0.63385 0.84464 0.91133 0.89675 0.05176 0.19501 0.16673 1.17427 0.81415 0.72455 0.65365 0.90630 0.86872 0.90285 0.13248 0.14000 0.17987 1.17429 0.81418 0.73431 0.66077 0.81995 0.89978 0.92404 0.10095 0.16209 0.13239 1.17460 0.81378 0.78749 0.32190 0.85979 0.92501 0.68733 0.06740 0.08475 0.17759 1.17437 0.81419 0.73488 0.61597 0.83182 0.91556 0.87461 0.11826 0.22707 0.11838 1.17425 0.81399 0.73755 0.57734 0.91795 0.91305 0.82006 0.14817 0.17891 0.29201 1.17432 0.81410 0.74669 0.52986 0.92530 0.91750 0.79221 0.07213 0.09474 0.25698 1.17445 0.81398 0.77174 0.32916 0.76414 0.94240 0.82376 -0.04877 -0.08050 0.19748 1.17436 0.81408 0.74939 0.57255 0.90979 0.92660 0.78146 0.03892 0.14388 0.24184 1.17428 0.81438 0.73353 0.69314 0.84652 0.91927 0.91239 0.13520 0.19669 0.19633 1.17429 0.81438 0.73389 0.68700 0.94594 0.81030 0.91987 0.23526 0.09579 0.20511 1.17435 0.81432 0.74801 0.68609 0.83654 0.84500 0.95414 0.15231 0.14228 0.18290 0.50978 0.26790 0.51273 0.26440 0.51403 0.27701 0.51254 0.26883 0.50909 0.24956 0.50686 0.26222 0.51693 0.26725 0.50962 0.21531 0.51444 0.23349 0.51544 0.25873 0.51474 0.23457 0.51511 0.24247 0.51117 0.23848 0.51156 0.23929 0.51104 0.29777 0.51294 0.27057 0.51260 0.26183 0.51081 0.30213 0.51326 0.26283 0.51177 0.26886 0.51177 0.26908 0.51311 0.24227 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.262417 -0.267710 -0.198992 -0.055643 0.206873 0.053471 -0.518833 0.171983 0.210756 -0.411607 -0.496840 -0.422764 0.100368 -0.425106 -0.573284 -0.323827 0.312147 -0.352862 -0.621738 -0.621825 -0.535939 0.222324 0.222863 0.208955 0.218636 0.241346 0.230921 0.215824 0.275065 0.252066 0.225826 0.250688 0.242421 0.250347 0.249149 0.191191 0.216482 0.225570 0.187063 0.223910 0.219368 0.219153 0.244621 0.00000 1.18785245e+00 -3.85837758e-01 -2.90252083e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0192 -0.9807 -0.0738 3.1754 -121.2494 -114.3831 -129.4355 -14.1061 4.7350 -4.6446 0.4399 7.3062 -7.7461 -14.1061 4.7350 -4.6446 133.9195 -16.7732 9.2075 -3.2382 -5.1863 11.1334 7.9289 -9.6302 -1.4805 13.1929 -5723.2434 -3250.8170 -315.8569 -107.7970 81.4635 91.6791 16.5967 -5.6035 23.7611 -1711.8704 -1174.5136 -642.4736 -42.5632 -11.2207 55.0610 0 -919.7371383 4.525E-9 1.618E-5 0.3270711,5.4320006,-5.7590717,-10.4875637,3.5203491,-3.4531543 C01 [X(C17H22N2O2)] 1.1878525 -0.3858378 -0.0290252 @ -0.000009735 0.000000937 -0.000008584 0.000006250 0.000042761 -0.000003432 0.000048645 0.000020496 0.000043101 0.000003984 -0.000015381 0.000021626 0.000024756 0.000019746 -0.000018183 -0.000051832 -0.000011068 0.000000322 0.000002883 0.000000139 -0.000001720 -0.000031611 -0.000002495 -0.000005822 -0.000020601 -0.000047962 -0.000025666 0.000001068 -0.000006708 -0.000006948 -0.000009579 0.000010510 -0.000013054 -0.000013847 -0.000008438 -0.000022433 0.000056860 0.000006570 0.000017133 -0.000009686 0.000000885 0.000015893 0.000035483 0.000025943 0.000002250 0.000014396 0.000019231 0.000009930 -0.000050013 -0.000017941 -0.000003772 -0.000012897 0.000001786 0.000000100 0.000001164 -0.000013194 -0.000014376 0.000007531 -0.000003768 -0.000023783 0.000016655 -0.000052600 0.000006063 -0.000000058 0.000003465 -0.000003084 -0.000000232 0.000001492 -0.000007574 0.000007640 0.000004227 -0.000004056 0.000005340 -0.000003329 -0.000007230 0.000008519 -0.000000203 -0.000005085 0.000004059 -0.000001927 0.000000660 -0.000002327 -0.000001236 0.000012394 0.000000714 0.000005126 -0.000001835 0.000000845 0.000002755 -0.000004142 -0.000005197 -0.000004719 0.000002453 -0.000008718 0.000001674 -0.000004459 -0.000004323 -0.000003628 0.000002922 0.000000915 -0.000000725 0.000003177 -0.000002160 -0.000000746 -0.000000367 -0.000000247 -0.000001171 0.000017116 0.000001257 -0.000006772 0.000006592 -0.000000229 -0.000005457 0.000009432 -0.000008908 -0.000005421 0.000020579 -0.000007036 -0.000001312 0.000005923 -0.000000278 0.000022218 -0.000001900 0.000001291 0.000019167 -0.000007864 -0.000000744 0.000007074 -0.000002301 264.1940999999998 AuxInfo=1/0/N:19,20,21,10,7,11,18,16,14,12,15,17,5,8,9,13,6,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:43O1ONNC3C3CC3C3CCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s10;s3;s1s6s11;s4s12;s8;s9;s2s15;s16s17;s4;s4;s2;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000029163 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:19,20,21,10,7,11,18,16,14,12,15,17,5,8,9,13,6,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:43O1ONNC3C3CC3C3CCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s10;s3;s1s6s11;s4s12;s8;s9;s2s15;s16s17;s4;s4;s2;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3557.inp" -scrdir="/scratch/" chk=000029163-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 000029163 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000241 0.000049 0.092896 0.024848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.262848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1665.6626622759 254 592 254 77 77 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:19,20,21,10,7,11,18,16,14,12,15,17,5,8,9,13,6,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:43O1ONNC3C3CC3C3CCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s10;s3;s1s6s11;s4s12;s8;s9;s2s15;s16s17;s4;s4;s2;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.402681 0.000000 3.028370 5.595327 0.000000 4.198305 8.550690 3.843712 0.000000 3.716908 5.095170 2.310611 5.914198 0.000000 2.424557 6.024951 1.413498 4.713597 1.416806 0.000000 4.320079 5.834658 3.749406 7.162941 1.507315 2.564332 0.000000 4.710284 3.759248 2.309283 5.946638 1.433927 2.293011 2.669951 0.000000 4.364881 4.211967 1.396788 4.751738 2.312146 2.270594 3.796258 1.444073 0.000000 3.720844 7.263544 4.241354 7.051795 2.505726 2.859657 1.550490 3.880477 4.710798 0.000000 2.454010 7.979681 3.878265 6.326796 2.894919 2.519146 2.563059 4.305457 4.741068 1.548559 0.000000 3.001426 6.676619 1.472786 2.568823 3.738001 2.578743 5.106488 3.735905 2.550742 5.344572 4.677033 0.000000 1.276874 7.458347 2.567541 4.857934 2.540379 1.460760 3.043996 3.703037 3.689608 2.583489 1.537006 3.163771 0.000000 3.415108 7.306294 2.512179 1.469873 4.488622 3.371199 5.760404 4.522305 3.417548 5.764997 5.209503 1.566497 3.749027 0.000000 6.127623 2.494313 3.652481 7.126787 2.623650 3.704190 3.385575 1.426721 2.486988 4.798512 5.492298 5.002671 5.077534 5.725466 0.000000 5.574571 3.690950 2.551216 5.006565 3.663124 3.663754 5.096251 2.493609 1.417797 6.096748 6.154340 3.165770 5.042246 3.887845 2.893817 0.000000 7.007152 1.408461 4.188530 7.268610 3.825608 4.649595 4.764406 2.427884 2.810570 6.133985 6.718150 5.305641 6.096360 5.984171 1.405216 2.470633 0.000000 6.773855 2.380651 3.762724 6.330724 4.228023 4.633588 5.467399 2.823627 2.415419 6.680879 6.996410 4.550975 6.081437 5.201201 2.476716 1.400118 1.434643 0.000000 3.856611 9.665940 4.481478 1.473921 6.445080 5.094451 7.555474 6.734787 5.632134 7.224688 6.233713 3.162749 4.836386 2.488037 8.032986 6.085666 8.327070 7.463594 0.000000 5.432182 8.584163 4.518029 1.470265 6.746172 5.648139 8.118649 6.502603 5.148703 8.212692 7.532145 3.194714 6.016267 2.489663 7.531574 5.005049 7.405627 6.256362 2.468678 0.000000 9.007597 1.462000 6.441704 9.644856 5.423935 6.583331 5.795320 4.305575 5.134166 7.261997 8.187881 7.678454 7.934132 8.315619 2.881037 4.914112 2.448526 3.723808 10.698749 9.819450 0.000000 4.772255 6.047472 4.281852 7.858824 2.158923 3.146656 1.111402 3.148583 4.289413 2.186867 2.901710 5.624755 3.533561 6.492906 3.703069 5.534726 5.062359 5.832250 8.162948 8.755523 5.907782 0.000000 5.277398 5.473333 4.429745 7.792804 2.163007 3.405447 1.107183 2.900512 4.206467 2.195036 3.518701 5.834573 4.015696 6.349603 3.196540 5.362720 4.582109 5.494447 8.319900 8.710862 5.230723 1.774575 0.000000 4.577806 7.956502 5.316705 8.106905 3.462050 3.924211 2.192927 4.789837 5.736390 1.106345 2.184627 6.418670 3.526964 6.849147 5.543972 7.108411 6.926457 7.601546 8.203377 9.294399 7.779568 2.465004 2.577458 0.000000 3.870350 7.356376 4.343498 6.758918 2.836597 3.090346 2.180327 4.068211 4.806691 1.107475 2.178393 5.364221 2.866737 5.483465 4.968866 6.137804 6.235403 6.731510 7.021660 7.971684 7.394112 3.089262 2.466696 1.782107 0.000000 2.576121 8.998322 4.669284 6.527384 3.915173 3.396352 3.531373 5.312126 5.654209 2.208414 1.104457 5.247375 2.145946 5.563973 6.514853 7.051823 7.728633 7.958296 6.255469 7.839779 9.204725 3.901388 4.372252 2.547143 2.519399 0.000000 2.940773 8.197647 4.292281 6.955172 3.267762 3.000795 2.841801 4.622386 5.099314 2.187537 1.110873 5.095772 2.147821 5.879802 5.741605 6.485939 6.971155 7.287114 6.772754 8.073865 8.359843 2.738765 3.873399 2.505595 3.095947 1.778200 0.000000 4.014169 6.475360 2.099530 2.861369 4.377822 3.409881 5.825061 4.059437 2.690944 6.257068 5.635718 1.104807 4.154231 2.213163 5.148009 2.819951 5.180755 4.200720 3.581709 2.943526 7.613305 6.250365 6.507541 7.324629 6.330473 6.272042 5.943686 0.000000 2.370284 7.534267 2.096775 2.827621 4.075878 2.749489 5.281770 4.366627 3.363703 5.322013 4.364326 1.100802 2.857820 2.189779 5.709479 4.116708 6.148085 5.480646 2.867171 3.593721 8.463684 5.685555 6.152826 6.331244 5.460756 4.826195 4.660832 1.795753 0.000000 2.821627 7.678260 2.718884 2.099343 4.247906 3.101525 5.319387 4.584714 3.765798 5.071107 4.516136 2.171265 3.174995 1.105607 5.855528 4.523313 6.335712 5.769289 2.687505 3.409393 8.539436 6.128949 5.911456 6.118104 4.685275 4.729998 5.313952 3.097864 2.500136 0.000000 4.300758 6.670185 2.746525 2.104961 4.560329 3.718636 5.877614 4.320312 3.209696 6.053947 5.764641 2.191629 4.389312 1.107977 5.337144 3.417444 5.430961 4.600676 3.415549 2.690977 7.724276 6.681459 6.295092 7.150411 5.674000 6.201583 6.486960 2.551717 3.095546 1.787675 0.000000 6.653562 2.797082 4.499452 8.051702 2.955517 4.259463 3.207854 2.190249 3.479319 4.687562 5.614952 5.917270 5.495746 6.616594 1.093749 3.987544 2.189433 3.477250 8.900122 8.545488 2.590632 3.409263 2.745102 5.247808 4.907498 6.629754 5.813276 6.151298 6.543086 6.620082 6.259112 0.000000 5.763671 4.548074 2.897131 4.453781 4.512241 4.220555 5.996167 3.494907 2.201280 6.860651 6.736533 2.971975 5.463660 3.594028 3.988153 1.094479 3.461384 2.167426 5.585373 4.187238 5.865225 6.444912 6.343117 7.911107 6.864433 7.557107 7.079031 2.322488 3.944158 4.443144 3.124525 5.081899 0.000000 7.732258 2.528432 4.704105 6.844807 5.321879 5.677647 6.551518 3.916715 3.422539 7.771232 8.074478 5.296134 7.111298 5.864101 3.443049 2.177533 2.170292 1.094244 8.048109 6.551290 3.988269 6.893858 6.536548 8.689670 7.795547 9.026032 8.357520 4.778890 6.251097 6.541368 5.180866 4.351719 2.515568 0.000000 3.157294 9.788948 4.416208 2.116076 6.090299 4.726696 7.038214 6.594592 5.676326 6.514915 5.488454 3.333763 4.215877 2.631908 7.949134 6.356880 8.417906 7.717639 1.103444 3.410973 10.705119 7.675693 7.815192 7.437889 6.274244 5.373593 6.093931 4.035431 2.918447 2.361227 3.626257 8.722445 6.031579 8.414432 0.000000 3.797110 9.702253 4.447288 2.183523 6.468888 5.089759 7.597369 6.756146 5.625819 7.346449 6.227162 3.075435 4.816253 2.965745 8.067786 6.072593 8.355053 7.470944 1.118061 2.800327 10.748679 8.067362 8.450150 8.305647 7.310830 6.318244 6.591439 3.336716 2.512506 3.300436 3.957595 8.946340 5.547644 8.051782 1.791609 0.000000 4.850795 10.609263 5.557474 2.117793 7.524066 6.183120 8.618695 7.790451 6.659661 8.227646 7.229940 4.217680 5.880806 3.405053 9.062625 7.014425 9.297894 8.373797 1.106303 2.737387 11.678841 9.248016 9.361604 9.185479 7.967072 7.159851 7.785535 4.525103 3.952502 3.593189 4.185013 9.943133 6.427991 8.885289 1.793486 1.794297 0.000000 6.192781 9.624226 5.584775 2.114018 7.792741 6.655233 9.131892 7.592071 6.249745 9.131204 8.395638 4.231155 6.899083 3.412961 8.620744 6.083177 8.474237 7.301751 2.706981 1.106127 10.874825 9.785661 9.728767 10.197290 8.845610 8.604796 8.954757 4.009817 4.497065 4.183347 3.625271 9.630483 5.231233 7.533502 3.711341 3.114632 2.506831 0.000000 5.497098 8.471928 4.450796 2.187031 6.756590 5.658105 8.169089 6.459453 5.052042 8.371411 7.608545 3.082238 6.071786 2.946801 7.474986 4.832976 7.300048 6.096832 2.832844 1.120075 9.741446 8.681285 8.829455 9.445760 8.275104 7.997437 8.007250 2.533772 3.363549 3.944491 3.263750 8.514196 3.939792 6.356765 3.829874 2.706818 3.207848 1.791343 0.000000 5.954125 7.939344 4.542618 2.116020 6.681763 5.757149 8.092373 6.246115 4.895552 8.321295 7.834024 3.447648 6.344116 2.667820 7.122708 4.534064 6.851555 5.655819 3.413404 1.105601 9.211196 8.780037 8.562738 9.421656 8.017452 8.224522 8.426961 3.103267 4.123257 3.639682 2.393734 8.153825 3.682918 5.846112 4.222923 3.825213 3.714021 1.787275 1.800648 0.000000 8.833103 2.131443 6.422630 9.881669 5.211018 6.430414 5.438797 4.231719 5.194582 6.960715 7.854290 7.723711 7.717471 8.525759 2.865012 5.152795 2.769215 4.095772 10.822598 10.116357 1.108188 5.352311 4.941969 7.394689 7.250895 8.903209 7.890315 7.685743 8.397118 8.714299 8.062555 2.379833 6.146057 4.491328 10.788300 10.782476 11.846564 11.199577 9.957809 9.609322 0.000000 8.829945 2.131757 6.425999 9.566580 5.207739 6.428419 5.430731 4.231867 5.195261 6.804930 7.875266 7.711726 7.719487 8.194999 2.864813 5.153443 2.769603 4.096581 10.625713 9.864238 1.108241 5.681985 4.708157 7.280655 6.818723 8.833202 8.153654 7.785169 8.508148 8.297381 7.575044 2.381282 6.145599 4.491650 10.545071 10.772975 11.596598 10.906010 9.903053 9.247306 1.808968 0.000000 10.080738 2.048859 7.449286 10.529094 6.519918 7.658548 6.882167 5.371541 6.108020 8.345393 9.287140 8.630595 9.022860 9.241625 3.954836 5.727565 3.330066 4.429006 11.633144 10.609398 1.099935 6.967859 6.284256 8.835817 8.459861 10.302903 9.448093 8.489769 9.445953 9.515290 8.593386 3.683856 6.596300 4.449767 11.687248 11.684938 12.589064 11.643272 10.519547 9.940412 1.805455 1.805357 0.000000 C17H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:19,20,21,10,7,11,18,16,14,12,15,17,5,8,9,13,6,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:43O1ONNC3C3CC3C3CCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s7;s10;s3;s1s6s11;s4s12;s8;s9;s2s15;s16s17;s4;s4;s2;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3938471 0.2055108 0.1393559 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= 14535 NPrTT= 73660 LenC2= 12685 LenP2D= 40070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.31D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -919.388897607295 -919.508334168948 -0.119436561652 -919.616757453530 -0.108423284582 -917.123486156429 2.493271297101 -919.407542050577 -2.284055894148 -919.712422913446 -0.304880862868 -919.729781362089 -0.017358448643 -919.736214074773 -0.006432712685 -919.737015410819 -0.000801336045 -919.737083980847 -0.000068570028 -919.737086597084 -0.000002616237 -919.737219507912 -0.000132910828 -919.737219567241 -0.000000059329 -919.737219858297 -0.000000291056 -919.737220032072 -0.000000173775 -919.737220083366 -0.000000051294 -919.737220088928 -0.000000005562 -919.737220089010 -0.000000000082 -919.737220089070 -0.000000000060 -919.737220089082 -0.000000000012 -919.737220089 20 9.151710676663e+02 -5.472899244844e+03 1.972328294813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713496. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 9.27D+02 1.59D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 4.09D+02 4.18D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.30D+00 7.86D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 5.29D-04 1.59D-03. 74 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 4.52D-08 1.41D-05. 8 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 3.08D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.75D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 600 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.128 22.478 247.690 -10.080 4.492 119.207 604.481 82.634 476.380 -32.423 9.557 201.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4229S Wed May 3 10:57:51 2017 -18.79072 -18.74138 -14.04985 -13.98371 -9.98114 -9.96262 -9.95075 -9.94076 -9.93490 -9.92872 -9.91623 -9.91445 -9.91178 -9.91133 -9.90919 -9.90885 -9.90880 -9.90739 -9.90512 -9.90177 -9.90073 -0.96583 -0.93503 -0.90440 -0.83009 -0.77502 -0.76050 -0.71823 -0.68853 -0.67906 -0.65841 -0.65065 -0.63252 -0.63100 -0.59565 -0.57619 -0.55298 -0.53037 -0.51875 -0.51405 -0.48505 -0.46934 -0.45917 -0.43279 -0.42460 -0.42289 -0.41511 -0.41181 -0.40920 -0.40079 -0.39260 -0.38481 -0.38126 -0.37789 -0.37535 -0.36672 -0.36377 -0.35716 -0.35055 -0.34090 -0.33464 -0.33220 -0.32197 -0.31612 -0.31363 -0.30740 -0.30278 -0.29979 -0.29831 -0.28994 -0.28089 -0.25576 -0.24641 -0.19461 -0.19154 -0.18001 -0.14848 -0.08737 -0.02551 -0.00604 0.04356 0.04511 0.06724 0.08064 0.08261 0.08820 0.09416 0.10328 0.10980 0.11004 0.11380 0.11555 0.11941 0.12428 0.13176 0.13717 0.14298 0.15305 0.15608 0.16314 0.16549 0.16758 0.17041 0.17390 0.17518 0.18153 0.18655 0.18714 0.18946 0.19692 0.20282 0.20552 0.21025 0.21406 0.21704 0.23023 0.23229 0.23693 0.24609 0.24672 0.25533 0.26136 0.26979 0.27838 0.27971 0.28301 0.28985 0.29175 0.29749 0.30095 0.30479 0.31032 0.31362 0.31639 0.32461 0.33182 0.33986 0.34457 0.35447 0.35650 0.36377 0.37049 0.37176 0.38283 0.38530 0.38868 0.39480 0.39908 0.40765 0.41025 0.41330 0.41984 0.42857 0.43025 0.44141 0.45380 0.46184 0.47228 0.47837 0.48992 0.50186 0.50857 0.52396 0.52744 0.54521 0.55864 0.56449 0.57214 0.57893 0.60261 0.60582 0.62287 0.63617 0.64653 0.65660 0.66784 0.70262 0.71123 0.75121 0.75218 0.78078 0.78626 0.79906 0.81844 0.82458 0.83119 0.84456 0.87277 0.87801 0.89037 0.91564 0.93717 0.94339 0.95541 0.96133 0.97359 0.98321 0.99642 1.00535 1.01340 1.02874 1.03566 1.04859 1.06423 1.07747 1.08183 1.08367 1.09879 1.10806 1.11462 1.11908 1.13212 1.13717 1.14732 1.17124 1.18136 1.18734 1.20450 1.20652 1.22286 1.25360 1.28435 1.29251 1.32476 1.33727 1.36391 1.38775 1.40860 1.45023 1.48735 1.58331 1.75953 1.80277 22.29752 22.47933 22.50384 22.51316 22.55277 22.56920 22.57952 22.58512 22.60023 22.63547 22.64295 22.65910 22.67236 22.69007 22.72421 22.76504 22.83709 31.52317 31.56088 41.56365 41.58142 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.262434 -0.267738 -0.198976 -0.055489 0.206715 0.053468 -0.518808 0.172089 0.210592 -0.411553 -0.496831 -0.422768 0.100391 -0.425418 -0.573411 -0.323785 0.312316 -0.352872 -0.621704 -0.621919 -0.535920 0.222350 0.222872 0.208955 0.218615 0.241345 0.230916 0.215858 0.275063 0.252124 0.225907 0.250702 0.242442 0.250366 0.249148 0.191194 0.216470 0.225587 0.187093 0.223928 0.219359 0.219146 0.244617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.262434 -0.267738 -0.198976 -0.055489 0.206715 0.053468 -0.073586 0.172089 0.210592 0.016017 -0.024571 0.068153 0.100391 0.052614 -0.322709 -0.081343 0.312316 -0.102506 0.035108 0.014688 0.147203 0.00000 -1.21275909e+00 2.95967558e-01 -4.67181290e-02 3.07127906e+02 2.24780270e+01 2.47690297e+02 -1.00803213e+01 4.49177991e+00 1.19206569e+02 -1.8153 -0.0009 -0.0001 0.0006 7.4983 9.6527 26.1330 31.4651 43.7154 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8364 31.4039 43.2666 58.7491 81.3042 101.7643 105.6903 124.2688 149.9001 152.4244 166.1637 209.4748 217.5904 226.0690 241.1235 249.2046 283.4003 285.3032 317.9206 331.1219 341.1979 393.8194 407.3903 412.4306 431.1331 434.9614 448.1823 469.3255 505.8318 548.8312 572.2847 597.1394 622.9834 627.8615 669.6432 706.0854 726.8105 750.3302 771.8207 807.6595 807.9325 818.3006 841.1805 858.0661 868.9035 896.6171 944.4568 949.8568 979.6664 994.0269 1004.2362 1040.1268 1046.9841 1051.5168 1054.9795 1059.8334 1092.5730 1098.7521 1113.0316 1132.5767 1136.4510 1137.4611 1155.1389 1166.6134 1184.2407 1192.1532 1233.3987 1237.7894 1255.0766 1281.6015 1292.5147 1302.5520 1311.8099 1318.8678 1334.3372 1339.0260 1348.8948 1362.6886 1383.0261 1408.8579 1424.6759 1430.8096 1431.9516 1436.9255 1443.4062 1453.4941 1456.1282 1458.2254 1461.9870 1464.4777 1469.9677 1470.4897 1474.7468 1479.2435 1484.4530 1493.1591 1499.2646 1517.4496 1570.6077 1574.0772 1628.5728 2847.2276 2872.9102 2948.3051 2952.7639 2967.4905 2982.1842 2989.3739 3003.3127 3010.4706 3016.9298 3023.2840 3037.4244 3051.0302 3051.3139 3062.7696 3065.0956 3085.1734 3103.7025 3122.8273 3145.1175 3157.7756 3171.6579 3.7939 3.1224 3.7931 4.8507 3.3143 3.2706 2.8729 3.8879 3.0737 2.7560 3.4649 1.2157 1.9225 1.1082 3.1838 1.4301 2.8153 2.3314 6.0995 3.3789 3.2422 4.4470 3.6483 2.3510 2.7741 3.4622 4.7868 2.8359 4.3688 5.2029 3.9468 4.0543 3.6395 3.6887 4.9725 5.3807 3.2977 3.2395 1.5266 1.5552 3.3436 3.6732 1.6249 1.6712 2.6717 2.4629 1.3293 3.8093 5.6424 3.4114 3.9363 2.0738 1.5947 2.1113 1.9578 2.1791 1.2792 2.4051 1.2633 1.3393 1.2629 1.3843 1.4218 1.9083 1.6445 2.3494 2.2674 1.4638 2.1635 1.6780 2.8686 1.5812 1.3871 1.2837 1.6435 1.4945 1.6465 1.3942 2.1181 4.8764 1.1773 1.8496 1.3193 1.1208 1.6689 1.3179 1.0735 1.2507 1.1535 1.0506 1.2917 1.1093 1.0753 1.5937 1.0589 4.4226 1.0627 5.4923 7.6947 8.1371 7.2688 1.0577 1.0564 1.0658 1.0335 1.0663 1.0604 1.0628 1.0710 1.0752 1.0914 1.0643 1.1035 1.1012 1.0996 1.0958 1.1005 1.0992 1.1024 1.0989 1.0881 1.0911 1.0963 0.0015 0.0018 0.0042 0.0099 0.0129 0.0200 0.0189 0.0354 0.0407 0.0377 0.0564 0.0314 0.0536 0.0334 0.1091 0.0523 0.1332 0.1118 0.3632 0.2183 0.2224 0.4064 0.3568 0.2356 0.3038 0.3859 0.5665 0.3680 0.6586 0.9234 0.7616 0.8518 0.8322 0.8568 1.3137 1.5805 1.0264 1.0746 0.5358 0.5977 1.2859 1.4492 0.6774 0.7250 1.1885 1.1666 0.6986 2.0250 3.1906 1.9860 2.3389 1.3218 1.0299 1.3754 1.2838 1.4421 0.8997 1.7108 0.9221 1.0122 0.9610 1.0552 1.1178 1.5302 1.3588 1.9673 2.0323 1.3214 2.0080 1.6239 2.8235 1.5806 1.4063 1.3155 1.7241 1.5788 1.7651 1.5253 2.3871 5.7028 1.4080 2.2310 1.5938 1.3635 2.0486 1.6404 1.3411 1.5670 1.4526 1.3275 1.6445 1.4133 1.3779 2.0546 1.3749 5.8095 1.4074 7.4513 11.1836 11.8788 11.3587 5.0518 5.1372 5.4584 5.3090 5.5324 5.5566 5.5958 5.6919 5.7410 5.8526 5.7317 5.9986 6.0397 6.0322 6.0562 6.0918 6.1641 6.2566 6.3138 6.3417 6.4102 6.4975 0.2464 0.9051 2.9402 0.1901 0.0944 5.5591 2.8364 0.6223 1.6987 2.0355 0.2669 1.7504 2.2551 0.9352 9.3183 1.5932 4.2740 2.3115 2.8231 0.2909 23.2342 3.9415 4.9322 0.5452 6.6905 2.7039 0.6711 0.8352 13.9729 3.8127 1.5770 2.8012 3.5219 9.3443 1.9846 5.0239 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