Gaussian 09 GINC-KIMIK2023 CBGUSER 000200508 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:21,19,20,10,11,7,8,5,6,17,18,16,14,15,9,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s2s9;s1;s13;s13;;s14s16;s15s16;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3205.inp" -scrdir="/scratch/" chk=000200508.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200508 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 12 13 12 5 6 9 7 8 11 7 22 23 8 24 25 26 27 28 29 10 12 30 31 32 33 34 35 36 14 15 17 19 18 20 17 18 21 37 38 39 40 41 42 43 44 45 46 47 1.3936 1.4076 1.1986 1.4962 1.5014 1.4984 1.4999 1.5001 1.4933 1.5431 1.1117 1.1117 1.5402 1.1235 1.1112 1.1123 1.1107 1.1109 1.1123 1.5255 1.5421 1.126 1.0983 1.096 1.1012 1.102 1.0999 1.1019 1.4055 1.4082 1.4022 1.4905 1.3994 1.4903 1.4014 1.4046 1.4951 1.0873 1.0875 1.1001 1.1095 1.097 1.0965 1.0991 1.1049 1.0991 1.1 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 12 5 5 6 7 7 8 3 3 3 7 7 22 3 3 3 8 8 24 4 4 4 5 5 26 4 4 4 6 6 28 3 3 3 10 10 12 9 9 9 31 31 32 4 4 4 34 34 35 1 1 2 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 14 14 14 39 39 40 15 15 15 42 42 43 16 16 16 45 45 46 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 6 9 9 8 11 11 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 10 12 30 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 9 9 14 15 15 17 19 19 18 20 20 18 21 21 16 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 120.2443 110.4449 114.7965 110.0933 109.2072 110.4507 110.4472 109.2846 112.6994 108.5799 109.6365 108.4557 108.087 109.7154 107.6672 112.8055 108.9702 109.76 107.8195 109.4693 112.986 108.321 109.572 109.0337 107.3662 109.2553 108.2971 112.9457 109.1678 109.6959 107.3973 116.4342 102.8877 112.1016 107.9901 108.5438 108.4402 111.0051 111.9187 111.722 107.1473 106.6154 108.1694 108.9159 115.1076 108.9368 108.3414 106.8584 108.3727 123.2761 105.5778 131.1052 117.0164 120.119 122.6874 117.9336 121.2525 120.8137 117.8447 120.7563 121.3959 120.1341 120.4158 119.4492 120.652 119.3323 120.0143 120.7395 119.5866 119.6729 110.7235 111.635 111.996 106.8859 107.7863 107.5796 112.8754 111.4513 109.9892 107.5983 107.404 107.2783 111.4284 110.913 112.8225 107.2317 107.0866 107.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 13 13 12 12 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 30 30 30 3 3 10 10 30 30 1 1 15 15 1 1 14 14 13 13 19 19 13 13 13 17 17 17 13 13 20 20 13 13 13 18 18 18 18 18 21 21 17 17 21 21 17 17 17 18 18 18 1 1 1 1 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 2 9 14 15 7 22 23 7 22 23 8 24 25 8 24 25 10 12 30 10 12 30 5 26 27 5 26 27 6 28 29 6 28 29 34 35 36 34 35 36 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 17 19 17 19 18 20 18 20 16 37 16 37 39 40 41 39 40 41 16 38 16 38 42 43 44 42 43 44 14 37 14 37 15 38 15 38 45 46 47 45 46 47 4.525 -177.5672 110.0182 -74.6901 58.6418 -63.5179 176.7701 -176.181 61.6593 -58.0527 -58.692 -177.1524 64.01 173.5034 55.0429 -63.7947 21.393 139.2702 -104.4254 146.7538 -95.369 20.9354 61.1818 -61.2237 179.9607 -177.168 60.4265 -58.3891 -60.839 -179.6433 61.543 177.5086 58.7044 -60.1094 61.4966 -60.3695 177.7076 -177.5891 60.5448 -61.3781 -59.8132 64.6082 -178.1494 64.1683 -171.4103 -54.1679 -178.0191 -53.5978 63.6447 59.386 177.6472 -64.9239 177.037 -64.7018 52.7271 -65.1021 53.1591 170.588 174.4543 -65.8811 55.5935 59.4096 179.0742 -59.4512 -57.9592 61.7054 -176.82 96.1599 -86.1615 -140.1674 37.5112 -22.7318 154.9468 174.0236 -6.1298 -1.137 178.7095 -174.0349 6.593 0.9806 -178.3915 0.6492 -179.7773 -179.1981 0.3754 -106.1298 12.8275 133.5345 73.7123 -167.3303 -46.6234 -0.3338 -179.9758 179.034 -0.6079 -168.4926 -47.2707 71.5785 12.1579 133.3797 -107.7711 -0.0486 -179.6192 179.6124 0.0418 -0.1138 179.5279 -179.7781 -0.1364 126.1843 -114.4326 5.6799 -54.1524 65.2308 -174.6567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13852 LenP2D= 43112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.35D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00376 0.00424 0.00462 0.00478 0.00523 0.00750 0.00806 0.00829 0.00862 0.00916 0.01282 0.01550 0.01584 0.01641 0.01986 0.02048 0.02061 0.02069 0.02070 0.02136 0.02319 0.02610 0.03414 0.04166 0.04523 0.04578 0.04881 0.05115 0.05317 0.05530 0.05579 0.05623 0.05756 0.06120 0.06123 0.06847 0.07164 0.07213 0.07235 0.07254 0.07288 0.07308 0.07380 0.07574 0.07628 0.08734 0.08767 0.08830 0.08875 0.08985 0.09641 0.12485 0.14657 0.15240 0.15682 0.15944 0.15953 0.15990 0.15996 0.15999 0.16000 0.16001 0.16004 0.16006 0.16015 0.16025 0.16042 0.16086 0.16138 0.16229 0.16593 0.17413 0.18125 0.19336 0.20463 0.20969 0.23451 0.23534 0.24488 0.24721 0.25055 0.25134 0.25439 0.26267 0.27121 0.27215 0.28533 0.29698 0.30220 0.30699 0.31133 0.31189 0.31546 0.32293 0.32390 0.32447 0.32474 0.32513 0.32523 0.32559 0.32688 0.32700 0.32938 0.33017 0.33170 0.33365 0.33465 0.33513 0.33568 0.33578 0.33684 0.33701 0.33702 0.33775 0.33803 0.33848 0.33967 0.34020 0.34086 0.34148 0.34773 0.35116 0.35307 0.35661 0.38933 0.41905 0.42593 0.44335 0.45153 0.45244 0.46295 0.49726 0.54163 0.97923 RFO step: Lambda=-8.09671550D-08. 1 2 0.00128977 0.00000093 0.00000076 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A83 A84 A85 A86 A87 A88 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 D113 D114 D115 2.66265 2.72613 2.35933 2.80355 2.80017 2.81803 2.80183 2.79955 2.78699 2.90568 2.10910 2.08589 2.90853 2.08987 2.11235 2.11850 2.09059 2.09114 2.11801 2.92720 2.90003 2.08653 2.08871 2.08759 2.08410 2.08797 2.11662 2.08824 2.67115 2.67522 2.67932 2.86443 2.67126 2.86515 2.67356 2.68067 2.87177 2.07339 2.07372 2.09177 2.08690 2.08502 2.08451 2.08777 2.09117 2.08978 2.09165 2.08534 2.08835 1.94329 2.02993 2.00223 1.93048 1.96502 1.96271 1.90926 1.95134 1.90553 1.89005 1.91660 1.89084 1.91449 1.90139 1.95506 1.90718 1.89338 1.89178 1.92623 1.94583 1.89612 1.89808 1.91022 1.88674 1.92768 1.89775 1.94676 1.91025 1.89367 1.88710 2.02734 1.85096 1.85655 1.93942 1.91531 1.86574 1.92873 1.92597 1.93933 1.88618 1.88108 1.90111 1.91397 1.97858 1.91434 1.88453 1.88517 1.88474 2.15983 1.91972 2.20299 2.08723 2.04129 2.15180 2.04278 2.12237 2.11802 2.04913 2.10908 2.12495 2.06663 2.11219 2.10436 2.13070 2.06852 2.08397 2.12529 2.07287 2.08502 1.92541 1.95200 1.93569 1.86350 1.88429 1.90030 1.93561 1.94369 1.93920 1.89432 1.88376 1.86460 1.94545 1.94078 1.94576 1.86868 1.88234 1.87730 0.10255 -3.00252 1.26940 -1.95088 1.01862 -1.07484 3.11637 -2.92674 1.26298 -0.82899 -1.01282 -3.09970 1.09074 2.91901 0.83213 -1.26062 -0.84127 1.32277 -2.97833 1.46985 -2.64930 -0.66721 1.01600 -1.09539 3.11041 -3.05487 1.11692 -0.96046 -1.00792 -3.10426 1.09950 3.06168 0.96534 -1.11409 1.00894 -1.09861 3.07649 -3.07927 1.09637 -1.01172 -1.00992 1.12971 -3.09581 1.12076 -3.02280 -0.96513 -3.10087 -0.96125 1.09642 0.99704 3.08585 -1.14177 3.08036 -1.11401 0.94155 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-0.00030 -0.00029 -0.00033 -0.00013 -0.00007 -0.00008 -0.00008 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00017 -0.00020 -0.00020 -0.00017 -0.00012 -0.00009 0.00005 0.00010 0.00013 0.00020 0.00025 0.00022 -0.00006 -0.00001 -0.00004 0.00000 0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00006 -0.00003 -0.00002 0.00031 0.00022 0.00031 0.00028 0.00019 0.00028 0.00034 0.00025 0.00034 -0.00077 -0.00077 -0.00068 -0.00087 -0.00086 -0.00077 -0.00091 -0.00090 -0.00081 -0.00006 -0.00012 0.00006 0.00000 0.00008 0.00001 0.00032 0.00030 0.00016 0.00014 -0.00021 -0.00033 -0.00006 -0.00018 -0.00015 -0.00008 -0.00013 -0.00005 -0.00046 -0.00040 -0.00048 -0.00049 -0.00043 -0.00051 -0.00006 -0.00006 0.00007 0.00006 -0.00116 -0.00121 -0.00122 -0.00129 -0.00134 -0.00135 0.00004 -0.00003 0.00001 -0.00006 0.00007 0.00007 0.00010 0.00010 0.00030 0.00030 0.00027 0.00027 0.00027 0.00024 -0.00010 -0.00006 0.00005 0.00000 -0.00010 0.00000 -0.00013 -0.00013 -0.00001 0.00011 -0.00004 0.00002 0.00009 -0.00001 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0.00004 0.00001 -0.00001 -0.00001 0.00024 -0.00006 0.00015 0.00023 -0.00006 0.00000 0.00004 -0.00018 -0.00012 -0.00009 -0.00005 0.00003 -0.00007 0.00002 0.00010 0.00001 -0.00131 -0.00111 -0.00122 -0.00144 -0.00125 -0.00135 0.00031 0.00025 0.00027 0.00003 -0.00003 -0.00001 -0.00044 -0.00039 -0.00039 -0.00022 -0.00017 -0.00016 -0.00008 -0.00004 -0.00008 -0.00042 -0.00038 -0.00042 -0.00011 -0.00010 -0.00006 -0.00017 -0.00016 -0.00012 -0.00023 -0.00023 -0.00019 0.00036 0.00028 0.00037 0.00027 0.00019 0.00028 0.00041 0.00033 0.00042 -0.00085 -0.00085 -0.00073 -0.00110 -0.00110 -0.00099 -0.00099 -0.00099 -0.00088 -0.00036 -0.00067 0.00000 -0.00032 -0.00014 -0.00045 0.00030 0.00044 0.00021 0.00036 -0.00015 -0.00029 -0.00008 -0.00022 -0.00018 -0.00013 -0.00032 -0.00027 0.00176 0.00174 0.00168 0.00191 0.00189 0.00182 -0.00009 -0.00004 0.00004 0.00009 -0.00137 -0.00144 -0.00146 -0.00150 -0.00158 -0.00160 0.00001 -0.00003 -0.00002 -0.00007 0.00013 0.00007 0.00016 0.00011 0.00025 0.00025 0.00023 0.00022 0.00021 0.00020 2.66255 2.72607 2.35938 2.80355 2.80007 2.81803 2.80170 2.79941 2.78698 2.90578 2.10907 2.08591 2.90863 2.08986 2.11230 2.11847 2.09061 2.09114 2.11803 2.92717 2.90007 2.08654 2.08872 2.08758 2.08406 2.08795 2.11660 2.08824 2.67117 2.67519 2.67931 2.86437 2.67127 2.86513 2.67357 2.68066 2.87177 2.07338 2.07372 2.09176 2.08692 2.08502 2.08451 2.08779 2.09114 2.08978 2.09166 2.08534 2.08824 1.94322 2.02997 2.00217 1.93029 1.96502 1.96261 1.90926 1.95131 1.90562 1.89002 1.91664 1.89078 1.91442 1.90136 1.95503 1.90717 1.89342 1.89188 1.92618 1.94581 1.89611 1.89816 1.91022 1.88674 1.92761 1.89770 1.94674 1.91027 1.89376 1.88712 2.02761 1.85101 1.85635 1.93940 1.91522 1.86570 1.92857 1.92604 1.93940 1.88622 1.88103 1.90112 1.91390 1.97856 1.91431 1.88455 1.88522 1.88480 2.15986 1.91983 2.20286 2.08708 2.04142 2.15182 2.04279 2.12232 2.11806 2.04911 2.10905 2.12501 2.06665 2.11222 2.10431 2.13067 2.06855 2.08396 2.12530 2.07287 2.08501 1.92557 1.95201 1.93567 1.86341 1.88428 1.90025 1.93563 1.94365 1.93921 1.89427 1.88381 1.86459 1.94546 1.94074 1.94580 1.86869 1.88233 1.87729 0.10279 -3.00259 1.26956 -1.95065 1.01857 -1.07484 3.11641 -2.92692 1.26286 -0.82908 -1.01287 -3.09967 1.09068 2.91903 0.83223 -1.26061 -0.84258 1.32165 -2.97955 1.46841 -2.65054 -0.66856 1.01631 -1.09513 3.11068 -3.05485 1.11689 -0.96048 -1.00836 -3.10465 1.09911 3.06146 0.96517 -1.11425 1.00887 -1.09865 3.07641 -3.07969 1.09598 -1.01215 -1.01002 1.12961 -3.09588 1.12060 -3.02296 -0.96526 -3.10110 -0.96147 1.09623 0.99740 3.08613 -1.14141 3.08064 -1.11382 0.94183 -1.14313 0.94560 3.00125 -3.01974 -0.93462 1.17620 1.14558 -3.05249 -0.94167 -0.91403 1.17109 -3.00128 1.69258 -1.41169 -2.37230 0.80662 -0.28294 2.89598 3.05823 -0.08939 0.00047 3.13603 -3.06097 0.08781 -0.00117 -3.13557 0.00420 -3.13678 -3.13138 0.01083 -1.44199 0.62932 2.75425 1.69331 -2.51856 -0.39362 -0.00273 3.14083 3.13160 -0.00802 -3.05368 -0.94216 1.13422 0.09542 2.20694 -1.99987 -0.00792 3.13305 3.13102 -0.01119 0.00715 -3.13643 -3.13181 0.00780 2.22762 -1.97180 0.12309 -0.91669 1.16708 -3.02122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.004136 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.921094e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 12 13 12 5 6 9 7 8 11 7 22 23 8 24 25 26 27 28 29 10 12 30 31 32 33 34 35 36 14 15 17 19 18 20 17 18 21 37 38 39 40 41 42 43 44 45 46 47 1.409 1.4426 1.2485 1.4836 1.4818 1.4912 1.4827 1.4815 1.4748 1.5376 1.1161 1.1038 1.5391 1.1059 1.1178 1.1211 1.1063 1.1066 1.1208 1.549 1.5346 1.1041 1.1053 1.1047 1.1029 1.1049 1.1201 1.105 1.4135 1.4157 1.4178 1.5158 1.4136 1.5162 1.4148 1.4186 1.5197 1.0972 1.0974 1.1069 1.1043 1.1033 1.1031 1.1048 1.1066 1.1059 1.1069 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 A88 12 5 5 6 7 7 8 3 3 3 7 7 22 3 3 3 8 8 24 4 4 4 5 5 26 4 4 4 6 6 28 3 3 3 10 10 12 9 9 9 31 31 32 4 4 4 34 34 35 1 1 2 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 14 14 14 39 39 40 15 15 15 42 42 43 16 16 16 45 45 46 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 6 9 9 8 11 11 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 10 12 30 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 9 9 14 15 15 17 19 19 18 20 20 18 21 21 16 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.6534 111.3424 116.3067 114.7192 110.6085 112.5872 112.4552 109.3926 111.8038 109.179 108.2919 109.8132 108.337 109.6924 108.9414 112.0165 109.2733 108.4827 108.391 110.3648 111.4876 108.6399 108.7522 109.4475 108.1023 110.4482 108.7328 111.541 109.4493 108.4991 108.1229 116.1582 106.0522 106.3727 111.1204 109.7392 106.8988 110.5078 110.3497 111.1154 108.0701 107.7778 108.9255 109.6623 113.3642 109.6836 107.9755 108.0125 107.9878 123.7491 109.9918 126.2221 119.5892 116.9571 123.2891 117.0429 121.6027 121.3533 117.4066 120.8413 121.7508 118.4094 121.0194 120.571 122.0803 118.5172 119.4025 121.7703 118.7668 119.4628 110.318 111.8413 110.9067 106.7709 107.9617 108.8789 110.9022 111.3651 111.1078 108.5365 107.9313 106.8335 111.4659 111.1984 111.484 107.0675 107.8501 107.5612 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 13 13 12 12 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 30 30 30 3 3 10 10 30 30 1 1 15 15 1 1 14 14 13 13 19 19 13 13 13 17 17 17 13 13 20 20 13 13 13 18 18 18 18 18 21 21 17 17 21 21 17 17 17 18 18 1 1 1 1 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 2 9 14 15 7 22 23 7 22 23 8 24 25 8 24 25 10 12 30 10 12 30 5 26 27 5 26 27 6 28 29 6 28 29 34 35 36 34 35 36 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 17 19 17 19 18 20 18 20 16 37 16 37 39 40 41 39 40 41 16 38 16 38 42 43 44 42 43 44 14 37 14 37 15 38 15 38 45 46 47 45 46 5.8757 -172.0319 72.7314 -111.7769 58.3628 -61.5839 178.5547 -167.6896 72.3637 -47.4977 -58.0303 -177.5995 62.495 167.2467 47.6774 -72.2281 -48.2014 75.7889 -170.6458 84.2163 -151.7935 -38.2281 58.2127 -62.7612 178.2135 -175.0312 63.9948 -55.0305 -57.7494 -177.8609 62.9966 175.4214 55.3098 -63.8326 57.8082 -62.9455 176.2698 -176.4292 62.8171 -57.9676 -57.864 64.7275 -177.3771 64.215 -173.1936 -55.2981 -177.6668 -55.0754 62.8201 57.1261 176.8063 -65.4187 176.4918 -63.828 53.9471 -65.5199 54.1603 171.9353 -172.9699 -53.5014 67.4332 65.6999 -174.8316 -53.897 -52.3132 67.1553 -171.9101 96.9984 -80.845 -135.9227 46.2339 -16.2035 165.9532 175.2066 -5.1469 0.0145 179.6611 -175.3722 5.0475 -0.0625 -179.6429 0.251 -179.7166 -179.3965 0.6359 -82.7208 35.9575 157.7111 96.9106 -144.4111 -22.6576 -0.1512 179.9587 179.4251 -0.465 -174.8846 -53.8995 65.0695 5.5535 126.5386 -114.4924 -0.4548 179.5125 179.3952 -0.6375 0.4021 -179.7085 -179.4486 0.4408 127.6186 -112.99 7.0389 -52.5347 66.8567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,19,20,10,11,7,8,5,6,17,18,16,14,15,9,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s2s9;s1;s13;s13;;s14s16;s15s16;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282879 0.000000 3.069410 3.141842 0.000000 5.581955 5.862438 2.902292 0.000000 4.516463 4.204192 1.496247 2.484713 0.000000 3.247220 4.156884 1.501437 2.479191 2.462218 0.000000 5.471715 5.179882 2.478939 1.499879 1.543142 2.893225 0.000000 4.492284 5.145715 2.487286 1.500146 2.902645 1.540155 2.445512 0.000000 2.339709 2.498997 1.498439 4.318268 2.522831 2.458755 3.855578 3.816688 0.000000 3.549452 2.947710 2.570559 5.159840 2.850297 3.785541 4.357085 5.016147 1.525524 0.000000 6.845864 7.059257 4.292715 1.493328 3.817355 3.812701 2.458628 2.458794 5.754660 6.582389 0.000000 1.393559 1.198591 2.377838 5.192245 3.646880 3.194646 4.725487 4.391792 1.542084 2.481611 6.493214 0.000000 1.407649 2.769864 4.294998 6.637772 5.758836 4.382881 6.566333 5.412429 3.691685 4.788107 7.768550 2.428908 0.000000 2.398794 3.714641 4.754620 6.604021 6.227936 4.530873 6.740391 5.229218 4.555266 5.831605 7.534635 3.405965 1.405476 0.000000 2.440017 3.199328 5.380864 7.920548 6.775712 5.649883 7.719118 6.762225 4.508199 5.286014 9.095557 3.176383 1.408153 2.468994 0.000000 4.179054 5.025472 6.944708 9.007805 8.402396 6.899111 9.023803 7.657485 6.453351 7.462283 9.930973 5.086841 2.775353 2.435935 2.437363 0.000000 3.673862 4.754452 6.134689 7.900842 7.595766 5.905484 8.052581 6.498676 5.901660 7.102722 8.731645 4.649335 2.405844 1.402239 2.823446 1.401371 0.000000 3.697740 4.365653 6.621431 9.011450 8.040967 6.786838 8.872622 7.765262 5.862786 6.665507 10.087269 4.482821 2.404604 2.821429 1.399422 1.404612 2.431693 0.000000 2.821494 4.162156 4.208498 5.484459 5.604116 3.662617 5.841393 4.037247 4.459691 5.898736 6.270920 3.667449 2.524009 1.490499 3.832338 3.804440 2.515770 4.311845 0.000000 2.880914 3.152951 5.524814 8.303110 6.764639 6.045599 7.925618 7.327667 4.345718 4.716877 9.598578 3.203270 2.519992 3.827408 1.490324 3.810607 4.313551 2.520401 5.041184 0.000000 5.673661 6.409949 8.407605 10.373020 9.858246 8.326787 10.417401 8.995843 7.944729 8.926460 11.214349 6.558246 4.270376 3.805675 3.797924 1.495062 2.514054 2.504609 5.028918 5.023868 0.000000 4.985728 4.944669 2.181354 2.765103 1.111667 2.783036 2.184047 3.353562 2.845857 2.981941 4.123642 4.239911 6.326059 6.869370 7.306427 9.047571 8.264610 8.622787 6.255902 7.182482 10.526732 0.000000 4.836909 3.994085 2.129491 3.439269 1.111734 3.419125 2.168741 3.887517 2.754792 2.560988 4.619196 3.713386 6.022498 6.622581 6.882963 8.627795 7.944940 8.156301 6.175151 6.716250 10.069594 1.799761 0.000000 2.505783 3.886327 2.130865 3.449736 3.421014 1.123544 3.886349 2.181622 2.637510 4.140695 4.631868 2.885154 3.470863 3.499963 4.798292 5.877702 4.859193 5.847851 2.656360 5.381355 7.287732 3.807217 4.243287 0.000000 3.771273 4.898349 2.186911 2.768234 2.789681 1.111244 3.355024 2.182701 2.782817 3.944060 4.126883 3.823940 4.995923 5.244480 6.186100 7.552369 6.610449 7.366619 4.445261 6.450309 8.986812 2.651468 3.808852 1.805924 0.000000 5.487304 4.906931 2.762473 2.188583 2.183701 3.329206 1.112321 2.748249 4.142364 4.672233 2.761179 4.674541 6.414665 6.495349 7.549656 8.696201 7.725264 8.614120 5.615572 7.846788 10.032555 3.099316 2.457881 4.121214 4.054634 0.000000 6.488878 6.064370 3.437879 2.128537 2.175530 3.890311 1.110716 3.404943 4.682752 4.913656 2.672758 5.663666 7.622301 7.842328 8.732812 10.107298 9.155651 9.914418 6.950747 8.844030 11.504265 2.470869 2.515339 4.935752 4.165393 1.791221 0.000000 5.018127 6.013019 3.446341 2.128572 3.897195 2.174766 3.404815 1.110868 4.624441 5.900113 2.675206 5.175944 5.843320 5.492690 7.227814 7.916957 6.683178 8.146817 4.176871 7.898619 9.195235 4.159080 4.934039 2.535861 2.465733 3.762872 4.236067 0.000000 4.455080 4.874511 2.775522 2.188272 3.343302 2.182629 2.750275 1.112253 4.109444 5.330112 2.758219 4.322820 5.157155 4.808295 6.513348 7.183509 5.986222 7.403222 3.567901 7.212083 8.459216 4.058482 4.131581 2.465243 3.098137 2.584847 3.762757 1.791645 0.000000 2.337117 3.304606 2.186945 4.635380 3.184304 2.504424 4.478755 4.028294 1.125966 2.165081 6.102368 2.178138 3.731685 4.603858 4.532565 6.481689 5.940728 5.883966 4.525063 4.362262 7.970206 3.183804 3.627192 2.532536 2.441283 4.931571 5.288663 4.614818 4.507258 0.000000 3.627167 3.090900 3.504119 6.190563 3.939250 4.586726 5.446808 5.929578 2.175904 1.098273 7.631672 2.722164 4.739150 5.953409 4.958036 7.291568 7.127893 6.329995 6.269093 4.120511 8.719663 3.996204 3.635934 4.751580 4.677686 5.733493 6.008727 6.751070 6.224167 2.493097 0.000000 4.400528 4.017901 2.913414 5.034646 2.729847 3.984986 4.255421 5.146293 2.185535 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0.56983 0.92201 0.92374 0.79627 0.22058 0.16708 0.25274 1.17414 0.81420 0.71996 0.74521 0.90396 0.92012 0.92875 0.17386 0.21840 0.22515 1.17414 0.81426 0.72142 0.73427 0.94288 0.87761 0.93603 0.26152 0.16002 0.23128 1.17416 0.81429 0.72421 0.72516 0.89803 0.92679 0.92600 0.17423 0.24331 0.22659 0.51318 0.29177 0.51392 0.27405 0.51379 0.27225 0.51230 0.27845 0.51122 0.29085 0.51353 0.28082 0.51348 0.28159 0.51162 0.29088 0.50845 0.25165 0.51150 0.25487 0.51462 0.25151 0.50923 0.24873 0.51425 0.26054 0.51569 0.28577 0.51426 0.26045 0.52077 0.23286 0.52042 0.23337 0.50889 0.25336 0.51275 0.25365 0.51221 0.25848 0.51439 0.25662 0.51076 0.25878 0.50564 0.22565 0.51156 0.26110 0.51058 0.25745 0.51450 0.26048 0.6054 -0.5573 1.0087 1.3018 -114.0158 -115.6810 -134.2431 0.7369 -2.3692 4.0965 7.2975 5.6323 -12.9298 0.7369 -2.3692 4.0965 -71.3167 -19.6439 19.6145 -8.0535 -7.6232 -35.9926 -5.8652 -10.9272 12.2822 -2.8295 -8075.6532 -2183.0130 -430.5935 -67.1799 -261.9472 -22.8220 10.2097 -168.5025 15.3252 -1668.7909 -1548.1696 -452.3241 15.1740 -42.4679 -8.2508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:21,19,20,10,11,7,8,5,6,17,18,16,14,15,9,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s2s9;s1;s13;s13;;s14s16;s15s16;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344934 0.000000 3.188729 3.133165 0.000000 5.842224 5.560179 2.881679 0.000000 4.173664 3.253229 1.483573 2.479770 0.000000 4.232466 4.582508 1.481788 2.481293 2.448839 0.000000 5.126853 4.435718 2.465793 1.482662 1.537618 2.885586 0.000000 5.183610 5.487094 2.470151 1.481456 2.888316 1.539129 2.437057 0.000000 2.412248 2.485607 1.491235 4.340540 2.526993 2.503505 3.837737 3.827452 0.000000 3.635687 3.016775 2.580672 5.018194 3.042183 3.342563 4.538506 4.745823 1.549006 0.000000 7.044677 6.803906 4.279602 1.474810 3.810679 3.811228 2.460300 2.457405 5.762408 6.489302 0.000000 1.409014 1.248506 2.417533 5.157114 3.098606 3.729990 4.295710 4.776051 1.534630 2.543151 6.462219 0.000000 1.442606 2.827019 4.398350 6.827679 5.167557 5.511522 5.956402 6.265492 3.773776 4.906741 7.896740 2.465309 0.000000 2.468379 3.278172 4.695704 6.665628 5.227311 5.828794 5.694811 6.259193 4.487903 5.727760 7.535040 3.188896 1.413511 0.000000 2.436557 3.737809 5.597802 8.166763 6.415926 6.660408 7.315960 7.539781 4.722114 5.634299 9.277524 3.460440 1.415664 2.489727 0.000000 4.252477 5.077550 7.045104 9.143548 7.601950 8.168345 8.148218 8.686946 6.556061 7.610408 9.992690 5.148442 2.812551 2.478428 2.474273 0.000000 3.741811 4.428122 6.105287 7.949108 6.558468 7.229139 6.936795 7.581536 5.873759 7.050144 8.710575 4.509742 2.414673 1.417833 2.836261 1.414788 0.000000 3.720895 4.769685 6.806390 9.215211 7.517559 7.898226 8.289203 8.644277 6.048665 6.973769 10.221471 4.700064 2.417550 2.843106 1.413571 1.418550 2.433844 0.000000 2.922619 3.300329 3.958313 5.423489 4.278911 5.039774 4.432961 5.178052 4.233793 5.557943 6.158676 3.220444 2.557576 1.515793 3.877076 3.868492 2.558190 4.358877 0.000000 2.849238 4.169608 5.874209 8.649732 6.817327 6.815740 7.917648 7.924821 4.707287 5.337612 9.886483 3.733478 2.550222 3.870472 1.516174 3.870119 4.352313 2.559805 5.104180 0.000000 5.771920 6.475845 8.520093 10.498206 9.009011 9.642423 9.470846 10.082949 8.067526 9.096642 11.258667 6.641474 4.332196 3.869925 3.862580 1.519674 2.554792 2.552359 5.111010 5.110518 0.000000 4.955098 3.862053 2.162561 2.748119 1.116090 2.749261 2.164985 3.310128 2.927443 2.883027 4.083360 3.762514 6.041592 6.230828 7.200274 8.543353 7.564873 8.361718 5.363964 7.431313 9.963285 0.000000 3.918339 2.481285 2.120219 3.433484 1.103806 3.399870 2.175597 3.879123 2.697436 3.148776 4.625183 2.726390 4.702293 4.696372 5.917438 6.965325 5.947951 6.929946 3.840886 6.414609 8.327189 1.799776 0.000000 4.020783 4.910032 2.117216 3.431345 3.399957 1.105913 3.870229 2.171550 2.663475 3.646409 4.619583 3.854706 5.326360 5.779818 6.360793 7.985596 7.153340 7.618201 5.182331 6.409847 9.461830 3.763236 4.221915 0.000000 5.003711 5.088752 2.164958 2.764842 2.760074 1.117809 3.325581 2.170079 2.902511 3.209795 4.098540 4.322467 6.351328 6.770153 7.426074 9.076020 8.183961 8.720043 6.023581 7.422758 10.568432 2.589274 3.767303 1.803492 0.000000 4.803876 4.331922 2.744420 2.161656 2.174705 3.315450 1.121061 2.741873 4.062871 5.042255 2.783377 4.199058 5.425753 4.950707 6.829869 7.393933 6.110971 7.678972 3.566469 7.611742 8.655304 3.088479 2.470981 4.102720 4.028787 0.000000 5.993389 4.947423 3.422896 2.114401 2.172757 3.878213 1.106295 3.389124 4.675054 5.146475 2.662680 5.042251 6.732889 6.387067 8.079707 8.781088 7.547364 8.992768 5.097001 8.716088 10.043088 2.458279 2.525029 4.913157 4.127302 1.803158 0.000000 6.075069 6.517495 3.425679 2.114759 3.878025 2.174318 3.390329 1.106581 4.656717 5.455349 2.662867 5.738047 7.200151 7.242514 8.426071 9.632126 8.552571 9.551921 6.194069 8.724558 11.025079 4.105627 4.918040 2.526358 2.456363 3.753348 4.212480 0.000000 4.871459 5.459705 2.752084 2.161066 3.324561 2.172509 2.744167 1.120801 4.056143 5.242752 2.779337 4.718425 5.784906 5.627030 7.085522 8.017986 6.874598 8.084783 4.505731 7.623171 9.359254 4.021053 4.124170 2.453586 3.089258 2.571823 3.752797 1.803412 0.000000 2.376084 3.304630 2.090737 4.798942 3.423837 2.561325 4.554908 3.956840 1.104144 2.184912 6.176172 2.135256 3.817937 4.688126 4.624216 6.622318 6.047379 5.997239 4.591734 4.435385 8.140297 3.817556 3.730545 2.243938 3.014593 4.703396 5.498282 4.625558 4.096417 0.000000 3.720309 3.317474 3.512953 6.085475 4.100136 4.230531 5.601167 5.699154 2.195616 1.105297 7.557799 2.845600 4.918323 5.946184 5.374990 7.544278 7.185156 6.728556 6.048645 4.807566 9.007370 3.976318 4.081796 4.315720 4.110494 6.026633 6.219224 6.366203 6.125887 2.483639 0.000000 4.495990 4.049274 2.815360 4.798985 3.251925 3.092971 4.617999 4.507484 2.193153 1.104703 6.257861 3.500911 5.846207 6.632643 6.604829 8.602794 7.994622 7.969502 6.332508 6.251626 10.103498 2.813833 3.663743 3.432090 2.612325 5.293041 5.210567 5.035132 5.194156 2.575858 1.788722 0.000000 4.076046 2.756562 2.927877 5.086207 2.847314 3.906883 4.373637 5.124557 2.201489 1.102856 6.512560 2.760165 5.168023 5.839185 5.935669 7.714635 7.106602 7.181975 5.593113 5.778773 9.152561 2.565873 2.686485 4.431068 3.757357 4.925926 4.771389 5.919658 5.641018 3.103935 1.783913 1.796375 0.000000 7.683286 7.126694 4.877637 2.119543 4.089874 4.596139 2.697452 3.408893 6.327977 6.897220 1.104904 6.960761 8.486233 8.066429 9.876683 10.509357 9.202139 10.788649 6.653845 10.517193 11.740616 4.220159 4.780429 5.511998 4.752894 3.132026 2.423019 3.661594 3.792527 6.880599 7.994294 6.674971 6.753546 0.000000 6.970396 6.904167 4.576417 2.177108 4.237273 4.234260 2.800587 2.796434 6.059128 6.992159 1.120066 6.559822 7.665187 7.143240 9.063354 9.543692 8.218144 9.896100 5.711527 9.808502 10.733491 4.750210 4.915564 4.901091 4.760690 2.658272 3.091912 3.091388 2.652206 6.421669 8.025445 6.893529 7.040720 1.799781 0.000000 7.711379 7.644688 4.879066 2.119923 4.594619 4.092786 3.411550 2.695909 6.322827 6.997605 1.105049 7.186578 8.648530 8.368654 9.999788 10.822317 9.569243 10.991818 7.038936 10.521096 12.109991 4.732921 5.515263 4.780235 4.233402 3.796692 3.661208 2.424169 3.129148 6.603097 8.043640 6.617752 7.129187 1.788032 1.800038 0.000000 4.628528 5.109797 6.622873 8.130622 6.930207 7.719568 7.093599 7.873450 6.596953 7.807579 8.729069 5.280323 3.408898 2.167825 3.933442 2.174769 1.097190 3.429851 2.750289 5.449477 2.758451 7.975600 6.310939 7.719001 8.708015 6.167277 7.618476 8.844981 7.098354 6.836361 8.045639 8.721349 7.792772 9.163782 8.133458 9.621230 0.000000 4.598903 5.630382 7.746306 10.239937 8.490701 8.811821 9.328901 9.630546 6.873153 7.684140 11.278306 5.568226 3.412901 3.940467 2.166889 2.178947 3.429816 1.097363 5.456236 2.759024 2.753944 9.285986 7.897083 8.476007 9.591429 8.751224 10.032707 10.512314 9.092745 6.757858 7.307769 8.680272 7.914387 11.854076 10.970459 12.030272 4.338711 0.000000 3.248656 2.787014 3.793122 5.168263 3.750551 5.041070 3.959046 5.201446 4.112189 5.239620 5.940509 3.071140 3.030574 2.165203 4.328658 4.392169 3.131191 4.851885 1.106918 5.473734 5.597996 4.787434 3.105970 5.395188 5.910371 3.184067 4.447433 6.281455 4.708714 4.718821 5.804548 6.041075 5.066653 6.274439 5.605430 6.908982 3.264947 5.928187 0.000000 2.611736 3.362759 3.147269 4.622554 3.711107 4.059525 3.841741 4.188521 3.588773 5.036344 5.420924 2.923591 2.759912 2.182369 4.148452 4.611139 3.410904 4.878805 1.104339 5.162316 5.937448 4.804189 3.546507 4.140076 5.095480 3.034456 4.680345 5.169777 3.488419 3.829209 5.602152 5.683606 5.228202 6.045871 5.020332 6.213875 3.710901 5.955718 1.774902 0.000000 3.950475 4.357513 4.805909 5.814199 5.032586 5.747302 4.884126 5.624763 5.254203 6.604099 6.307822 4.317447 3.439728 2.169933 4.639125 4.091891 2.689410 4.866368 1.103344 5.971231 5.100861 6.139184 4.644487 5.890384 6.772643 3.869142 5.470906 6.588452 4.817188 5.571747 7.134268 7.329553 6.620660 6.781429 5.684858 7.191975 2.450590 5.944076 1.787706 1.795953 0.000000 3.933534 5.173314 6.975172 9.747809 7.912813 7.890300 9.011403 9.000355 5.789712 6.338100 10.973825 4.821811 3.461230 4.657669 2.170009 4.077453 4.865536 2.661304 6.005488 1.103078 5.068632 8.513769 7.482101 7.439221 8.484159 8.681156 9.799639 9.779271 8.672557 5.480070 5.715327 7.238838 6.765742 11.609948 10.870784 11.603600 5.943864 2.399174 6.405633 6.140952 6.794135 0.000000 2.718335 4.462417 5.551741 8.310229 6.676051 6.290193 7.754295 7.434793 4.391882 5.100615 9.553677 3.728940 2.838173 4.196185 2.177118 4.544533 4.862249 3.326418 5.261345 1.104798 5.834183 7.266043 6.450536 5.741542 6.885370 7.493620 8.640339 8.137522 7.147377 3.879337 4.578521 5.884479 5.732823 10.266930 9.499814 10.091944 5.937835 3.584317 5.733933 5.092157 6.133063 1.792266 0.000000 2.934978 3.673852 5.642836 8.485861 6.456148 6.669558 7.693951 7.880477 4.344663 4.690047 9.795327 3.399621 2.908133 4.241860 2.175265 4.487859 4.854980 3.256895 5.337430 1.106601 5.743971 6.947807 5.994813 6.385607 7.150145 7.514764 8.417185 8.707034 7.719555 4.235623 4.056688 5.647930 5.034358 10.349468 9.825191 10.451583 5.931373 3.474030 5.493153 5.397408 6.303674 1.786890 1.775735 0.000000 6.247563 7.237306 9.130911 11.167818 9.751650 10.163512 10.229218 10.631532 8.623034 9.679644 11.934643 7.263098 4.849700 4.554524 4.189611 2.182276 3.330664 2.832351 5.845926 5.268849 1.105863 10.707918 9.138823 9.872339 11.101944 9.411913 10.871074 11.518967 9.873973 8.565816 9.522007 10.660422 9.835465 12.485982 11.390560 12.731363 3.594245 2.728738 6.453263 6.559102 5.826919 5.053677 5.906693 6.040260 0.000000 6.265637 6.666767 9.019095 11.073382 9.410478 10.229584 9.959117 10.742876 8.476984 9.362744 11.881681 6.992172 4.839045 4.484494 4.246546 2.179679 3.244925 2.922823 5.735701 5.363224 1.106856 10.307511 8.637235 10.107773 11.098255 9.198530 10.458899 11.722902 10.089111 8.630020 9.212748 10.413334 9.327500 12.297174 11.410550 12.773029 3.459410 2.901142 6.049346 6.621428 5.806744 5.223470 6.229043 5.848097 1.779485 0.000000 6.267116 6.878843 8.767360 10.491789 9.163747 9.871227 9.455065 10.149645 8.492713 9.597516 11.122970 7.083959 4.848595 4.078715 4.652372 2.180715 2.662920 3.469012 5.073032 6.010875 1.103515 10.165322 8.485452 9.747055 10.841053 8.558811 9.975556 11.093391 9.363168 8.618431 9.620854 10.581553 9.608624 11.569554 10.513996 11.994992 2.405830 3.820620 5.559701 5.966544 4.832843 6.073119 6.672823 6.628790 1.785724 1.783241 0.000000 0.5878717 0.1506857 0.1310902 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= 257 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13794 LenP2D= 42751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.76D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.656331096971 -921.692140103520 -0.035809006549 -921.928307697133 -0.236167593613 -921.187823949393 0.740483747740 -922.031592583012 -0.843768633619 -922.096464782631 -0.064872199619 -922.099458129943 -0.002993347312 -922.099570919061 -0.000112789118 -922.099595306921 -0.000024387860 -922.099706615869 -0.000111308947 -922.099706664697 -0.000000048828 -922.099706949367 -0.000000284670 -922.099707052384 -0.000000103017 -922.099707086129 -0.000000033745 -922.099707088327 -0.000000002199 -922.099707088451 -0.000000000124 -922.099707088486 -0.000000000035 -922.099707088 17 9.181411725141e+02 -5.643369845220e+03 2.055170793335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38191224e-01 -2.19276662e-01 3.96848951e-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 44 45 46 47 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 1 1 1 1 -0.000683848 -0.006105704 0.015346527 -0.011986599 0.017848765 -0.067096241 0.012507930 0.001942434 0.014947339 -0.004129560 -0.008684590 -0.015104082 -0.002972673 -0.002539598 -0.011284265 -0.009878964 -0.006775458 -0.010771327 0.003996633 0.004438222 0.011239448 0.005063542 0.004681437 0.010932345 -0.008625094 0.003691767 -0.005571426 0.006414631 0.005119658 -0.005294998 0.003817531 0.008206002 0.014464105 0.021405515 -0.004397371 0.065962974 -0.009992343 -0.008348848 -0.002066308 -0.000287793 0.002801482 0.002153923 -0.000173245 0.001030313 0.000353923 -0.005705336 -0.005209865 -0.001249693 -0.001104733 0.002198667 -0.000637180 0.002154168 -0.001156469 -0.000270889 0.015126552 -0.001758014 0.003678765 0.003451031 0.012491782 -0.001199704 -0.010127775 -0.004762140 -0.002579946 0.001343079 -0.001165089 0.002617671 0.000762514 -0.003552396 0.003682954 0.015777569 0.007109749 0.002059686 0.002332174 0.002841167 0.001059269 -0.003187207 -0.002522682 -0.001310742 -0.001952079 -0.000796125 0.001217589 0.000658343 0.002006127 -0.001199687 -0.000140936 0.000623854 -0.004443429 0.002549358 -0.002432033 -0.009149473 -0.004443849 0.000398886 0.002350116 0.004278587 0.000889475 0.002764200 -0.000864402 -0.000663515 -0.002049468 0.001839049 0.001145642 -0.001277235 -0.005185839 -0.002606244 -0.008944452 -0.000953493 -0.002003782 0.001230832 -0.000826687 -0.006134389 -0.000405861 -0.004809296 0.003768626 -0.000416635 0.001750170 -0.002461889 -0.003693775 -0.009172510 -0.006401417 -0.004097924 -0.001827574 -0.004700087 0.002004550 -0.004808496 -0.000197627 0.000152209 0.002957137 0.001825294 0.003248001 0.000721961 0.001434887 -0.000026893 -0.003896000 0.001745691 0.002322113 -0.002666042 0.001243219 -0.003865088 0.001494901 -0.004107817 0.000218181 0.067096241 0.009923673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.121939062489 -922.122339881010 -0.000400818521 -922.122335658273 0.000004222737 -922.122341077887 -0.000005419614 -922.122239358841 0.000101719047 -922.122239763008 -0.000000404168 -922.122239683979 0.000000079029 -922.122239947380 -0.000000263401 -922.122239986719 -0.000000039339 -922.122239988511 -0.000000001792 -922.122239988650 -0.000000000139 -922.122239988691 -0.000000000041 -922.122239989 12 9.174634233735e+02 -5.607344000950e+03 2.037602349664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806518 -18.761340 -13.994385 -13.986446 -10.026546 -9.951714 -9.945163 -9.920458 -9.916165 -9.914078 -9.913680 -9.913405 -9.912220 -9.909743 -9.908510 -9.895303 -9.894985 -9.889251 -9.888591 -9.888538 -9.882325 -1.007899 -0.935875 -0.858245 -0.821918 -0.779687 -0.713252 -0.707540 -0.697819 -0.688134 -0.640402 -0.633660 -0.628611 -0.609708 -0.591373 -0.577619 -0.563036 -0.531023 -0.522467 -0.492473 -0.483632 -0.458769 -0.449327 -0.436684 -0.418813 -0.412630 -0.410158 -0.398388 -0.396494 -0.394279 -0.384247 -0.377992 -0.374475 -0.365705 -0.361043 -0.360187 -0.356591 -0.353841 -0.350818 -0.349814 -0.347856 -0.338114 -0.327867 -0.326567 -0.323811 -0.319625 -0.312475 -0.302053 -0.298960 -0.297159 -0.293233 -0.290311 -0.284908 -0.261034 -0.229419 -0.208996 -0.201194 -0.166900 -0.160955 -0.050810 -0.028969 -0.025344 0.060355 0.070932 0.077257 0.086952 0.091105 0.097904 0.100490 0.105056 0.108369 0.116230 0.118525 0.124243 0.127089 0.131244 0.140342 0.140975 0.142769 0.150083 0.150410 0.153895 0.159365 0.162509 0.165193 0.169106 0.170903 0.174146 0.175808 0.178552 0.179683 0.183722 0.185651 0.191193 0.194480 0.200383 0.206947 0.211664 0.215453 0.218044 0.224714 0.231030 0.241109 0.241432 0.247906 0.249370 0.255235 0.257878 0.264657 0.266494 0.269070 0.281274 0.287211 0.294743 0.297940 0.305197 0.311828 0.317650 0.322321 0.334609 0.345608 0.349802 0.353494 0.355823 0.359811 0.366662 0.381431 0.383019 0.386541 0.388308 0.395604 0.399955 0.410811 0.416049 0.416347 0.426158 0.429808 0.441176 0.443136 0.447150 0.466918 0.471226 0.474211 0.477773 0.484158 0.490292 0.494104 0.501911 0.516758 0.532934 0.547137 0.558841 0.574881 0.582927 0.597440 0.620590 0.642798 0.647631 0.649351 0.667347 0.675279 0.717136 0.740999 0.762845 0.766560 0.774196 0.789228 0.818541 0.831768 0.843894 0.865278 0.871555 0.883805 0.894514 0.907975 0.911830 0.924278 0.933668 0.944608 0.955666 0.976475 0.982824 0.985685 1.003782 1.010652 1.020885 1.030356 1.044645 1.054274 1.064918 1.073370 1.078707 1.089662 1.101432 1.107624 1.111098 1.122365 1.135197 1.142307 1.149143 1.158136 1.166827 1.172596 1.188828 1.204423 1.214692 1.232342 1.244089 1.257165 1.269804 1.294198 1.302261 1.315757 1.369975 1.408396 1.414432 1.514063 1.529546 1.597382 1.751651 1.786794 22.319353 22.419406 22.514653 22.549474 22.574742 22.581854 22.607336 22.608537 22.633272 22.636013 22.643469 22.654366 22.659409 22.686834 22.691841 22.724391 22.814567 31.531330 31.541825 41.558033 41.566423 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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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13235 0.85930 0.94542 0.91044 1.04341 1.20154 1.18682 0.22447 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0.26490 0.50764 0.26037 0.51165 0.26413 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 H H H H -0.296750 -0.213087 -0.118063 -0.063205 -0.364288 -0.358352 -0.390751 -0.372328 -0.143040 -0.730913 -0.613901 0.217558 0.075375 0.380919 0.350558 0.491686 -0.618436 -0.566744 -0.825713 -0.811150 -0.818128 0.202653 0.244415 0.204675 0.190250 0.190939 0.208374 0.205285 0.186211 0.239045 0.225403 0.225713 0.250542 0.223288 0.187878 0.221741 0.238199 0.236900 0.251094 0.251295 0.220396 0.221335 0.241113 0.239382 0.226404 0.231995 0.224227 0.00000 1.07277139e-01 -2.00870932e-01 5.80030732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2727 -0.5106 1.4743 1.5838 -115.8233 -119.1357 -129.2249 -2.2583 2.5215 6.9627 5.5713 2.2590 -7.8303 -2.2583 2.5215 6.9627 -111.3732 -16.5720 31.6621 -10.5348 -25.1864 1.2914 8.9965 -13.2890 7.8641 -10.4914 -8422.8576 -1966.2717 -783.6159 -72.5811 -332.7300 73.3317 -126.0839 -396.2674 -142.2089 -1685.6723 -1528.4307 -470.8348 -12.7774 -117.2083 19.8768 0 -922.12224 8.189E-9 1.765E-5 4.1421359,1.6794749,-5.8216108,-1.6789939,1.874641,5.176601 C01 [X(C17H26N2O2)] 0.1072771 -0.2008709 0.5800307 @ 0.000001734 -0.000012697 -0.000019806 0.000004421 0.000023775 -0.000032732 0.000012809 -0.000015168 0.000048187 -0.000014330 0.000028978 -0.000016181 -0.000004378 0.000020258 0.000011487 0.000001201 0.000053788 -0.000017576 0.000010823 -0.000036875 0.000046274 -0.000000828 -0.000035123 -0.000040887 0.000046282 0.000046471 -0.000039888 -0.000003575 -0.000007017 0.000009386 -0.000002127 -0.000014839 0.000010085 -0.000046641 -0.000068163 0.000048027 0.000017810 0.000058034 0.000007667 0.000018466 -0.000019559 0.000000870 -0.000015830 -0.000001889 -0.000010593 0.000007492 -0.000002293 0.000006392 0.000005526 -0.000005030 -0.000005723 -0.000005881 -0.000014615 0.000022196 -0.000031463 0.000027086 0.000011609 0.000000156 0.000001581 -0.000017259 -0.000001261 0.000002662 0.000012804 -0.000011541 -0.000008816 -0.000003276 -0.000002708 0.000000277 -0.000015857 0.000000040 -0.000007880 -0.000014309 -0.000011754 -0.000003226 -0.000017996 0.000009032 0.000001708 0.000002061 0.000004112 -0.000001841 -0.000008232 0.000006294 0.000001940 -0.000005131 -0.000000849 -0.000008739 -0.000001709 0.000009513 -0.000001013 -0.000001317 -0.000015243 -0.000004557 -0.000013319 -0.000003079 0.000006535 -0.000004349 -0.000001225 0.000011024 0.000009330 -0.000003825 0.000007425 -0.000003956 0.000000761 0.000011014 -0.000001695 0.000002500 0.000007276 -0.000002912 -0.000002753 0.000000299 0.000003550 -0.000001596 -0.000004363 0.000003492 0.000009145 -0.000003237 0.000006063 0.000011986 -0.000004315 -0.000002230 0.000003557 -0.000006331 0.000000463 0.000002026 0.000003969 -0.000002103 -0.000008496 -0.000003456 0.000013205 0.000008516 -0.000010814 0.000012104 -0.000000973 -0.000002966 0.000004918 0.000000577 -0.000002784 0.000001630 -0.000004425 -0.000006495 0.000007236 264.1940999999998 AuxInfo=1/0/N:21,19,20,10,11,7,8,5,6,17,18,16,14,15,9,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s2s9;s1;s13;s13;;s14s16;s15s16;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000200508 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,19,20,10,11,7,8,5,6,17,18,16,14,15,9,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s2s9;s1;s13;s13;;s14s16;s15s16;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19930.inp" -scrdir="/scratch/" chk=000200508-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 000200508 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000280 0.000071 0.111050 0.025299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.257064e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.1559351421 262 608 262 79 79 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,19,20,10,11,7,8,5,6,17,18,16,14,15,9,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s2s9;s1;s13;s13;;s14s16;s15s16;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344934 0.000000 3.188729 3.133166 0.000000 5.842224 5.560179 2.881679 0.000000 4.173664 3.253230 1.483572 2.479769 0.000000 4.232466 4.582508 1.481788 2.481293 2.448839 0.000000 5.126852 4.435718 2.465792 1.482662 1.537617 2.885586 0.000000 5.183611 5.487095 2.470151 1.481456 2.888316 1.539129 2.437057 0.000000 2.412248 2.485607 1.491235 4.340540 2.526993 2.503506 3.837737 3.827452 0.000000 3.635687 3.016775 2.580672 5.018194 3.042184 3.342563 4.538506 4.745823 1.549006 0.000000 7.044677 6.803906 4.279602 1.474810 3.810678 3.811227 2.460300 2.457405 5.762408 6.489302 0.000000 1.409014 1.248506 2.417532 5.157113 3.098606 3.729989 4.295709 4.776050 1.534629 2.543151 6.462219 0.000000 1.442606 2.827018 4.398351 6.827679 5.167557 5.511522 5.956401 6.265492 3.773776 4.906741 7.896739 2.465309 0.000000 2.468379 3.278172 4.695704 6.665627 5.227311 5.828793 5.694810 6.259192 4.487903 5.727760 7.535040 3.188897 1.413511 0.000000 2.436558 3.737809 5.597803 8.166764 6.415927 6.660408 7.315959 7.539781 4.722114 5.634299 9.277524 3.460441 1.415665 2.489727 0.000000 4.252477 5.077550 7.045105 9.143549 7.601951 8.168345 8.148218 8.686946 6.556061 7.610409 9.992690 5.148443 2.812551 2.478429 2.474273 0.000000 3.741811 4.428121 6.105288 7.949108 6.558468 7.229139 6.936795 7.581536 5.873759 7.050144 8.710575 4.509742 2.414673 1.417833 2.836261 1.414788 0.000000 3.720895 4.769685 6.806391 9.215211 7.517560 7.898226 8.289203 8.644278 6.048665 6.973769 10.221471 4.700065 2.417550 2.843106 1.413571 1.418551 2.433844 0.000000 2.922619 3.300328 3.958313 5.423489 4.278911 5.039774 4.432960 5.178052 4.233793 5.557942 6.158676 3.220444 2.557575 1.515793 3.877076 3.868492 2.558191 4.358878 0.000000 2.849238 4.169608 5.874209 8.649732 6.817327 6.815740 7.917648 7.924821 4.707287 5.337613 9.886483 3.733478 2.550223 3.870473 1.516174 3.870120 4.352314 2.559805 5.104180 0.000000 5.771921 6.475845 8.520094 10.498207 9.009012 9.642424 9.470846 10.082949 8.067526 9.096643 11.258667 6.641475 4.332197 3.869926 3.862580 1.519674 2.554793 2.552359 5.111010 5.110519 0.000000 4.955098 3.862054 2.162560 2.748118 1.116089 2.749261 2.164984 3.310128 2.927443 2.883027 4.083359 3.762514 6.041592 6.230828 7.200275 8.543353 7.564873 8.361718 5.363963 7.431314 9.963286 0.000000 3.918339 2.481285 2.120219 3.433484 1.103806 3.399870 2.175598 3.879124 2.697436 3.148776 4.625184 2.726389 4.702292 4.696372 5.917439 6.965325 5.947951 6.929947 3.840886 6.414609 8.327189 1.799777 0.000000 4.020783 4.910032 2.117217 3.431345 3.399957 1.105913 3.870229 2.171550 2.663476 3.646409 4.619583 3.854706 5.326360 5.779818 6.360794 7.985596 7.153340 7.618201 5.182331 6.409848 9.461830 3.763237 4.221915 0.000000 5.003711 5.088753 2.164957 2.764841 2.760073 1.117809 3.325580 2.170079 2.902512 3.209795 4.098539 4.322467 6.351329 6.770153 7.426075 9.076020 8.183961 8.720043 6.023580 7.422759 10.568433 2.589273 3.767303 1.803492 0.000000 4.803876 4.331922 2.744420 2.161656 2.174704 3.315449 1.121060 2.741873 4.062871 5.042255 2.783377 4.199058 5.425753 4.950706 6.829869 7.393933 6.110971 7.678972 3.566469 7.611742 8.655305 3.088479 2.470981 4.102720 4.028787 0.000000 5.993389 4.947423 3.422895 2.114401 2.172756 3.878213 1.106295 3.389124 4.675054 5.146475 2.662679 5.042251 6.732889 6.387066 8.079707 8.781089 7.547364 8.992768 5.097001 8.716088 10.043089 2.458279 2.525029 4.913157 4.127301 1.803158 0.000000 6.075069 6.517495 3.425678 2.114759 3.878025 2.174318 3.390328 1.106581 4.656717 5.455348 2.662867 5.738046 7.200151 7.242513 8.426071 9.632126 8.552571 9.551922 6.194069 8.724559 11.025079 4.105627 4.918040 2.526358 2.456362 3.753348 4.212479 0.000000 4.871459 5.459706 2.752084 2.161067 3.324561 2.172509 2.744167 1.120801 4.056144 5.242752 2.779338 4.718425 5.784906 5.627029 7.085522 8.017986 6.874598 8.084783 4.505731 7.623171 9.359254 4.021053 4.124171 2.453586 3.089258 2.571823 3.752797 1.803413 0.000000 2.376084 3.304630 2.090737 4.798942 3.423837 2.561325 4.554908 3.956841 1.104144 2.184911 6.176171 2.135255 3.817937 4.688126 4.624217 6.622318 6.047379 5.997239 4.591734 4.435385 8.140297 3.817556 3.730545 2.243939 3.014594 4.703396 5.498282 4.625558 4.096417 0.000000 3.720309 3.317475 3.512953 6.085475 4.100137 4.230532 5.601166 5.699155 2.195616 1.105297 7.557798 2.845600 4.918323 5.946185 5.374990 7.544278 7.185156 6.728556 6.048645 4.807566 9.007371 3.976318 4.081796 4.315720 4.110495 6.026633 6.219224 6.366203 6.125888 2.483639 0.000000 4.495990 4.049274 2.815360 4.798985 3.251926 3.092972 4.617999 4.507485 2.193154 1.104703 6.257861 3.500911 5.846207 6.632643 6.604829 8.602794 7.994622 7.969502 6.332507 6.251626 10.103499 2.813833 3.663743 3.432091 2.612325 5.293041 5.210567 5.035132 5.194157 2.575858 1.788722 0.000000 4.076046 2.756562 2.927878 5.086208 2.847315 3.906884 4.373637 5.124558 2.201490 1.102856 6.512561 2.760164 5.168023 5.839185 5.935669 7.714636 7.106602 7.181975 5.593113 5.778773 9.152561 2.565874 2.686485 4.431069 3.757357 4.925926 4.771389 5.919658 5.641019 3.103935 1.783913 1.796375 0.000000 7.683287 7.126694 4.877637 2.119543 4.089874 4.596139 2.697452 3.408893 6.327977 6.897220 1.104904 6.960761 8.486233 8.066429 9.876683 10.509358 9.202139 10.788650 6.653845 10.517194 11.740616 4.220158 4.780430 5.511998 4.752894 3.132026 2.423019 3.661593 3.792527 6.880599 7.994294 6.674971 6.753547 0.000000 6.970396 6.904166 4.576417 2.177108 4.237272 4.234260 2.800587 2.796434 6.059128 6.992158 1.120066 6.559821 7.665187 7.143239 9.063354 9.543692 8.218144 9.896100 5.711527 9.808502 10.733491 4.750209 4.915565 4.901091 4.760690 2.658272 3.091911 3.091388 2.652207 6.421669 8.025445 6.893529 7.040720 1.799781 0.000000 7.711379 7.644688 4.879066 2.119923 4.594619 4.092786 3.411550 2.695909 6.322827 6.997605 1.105050 7.186577 8.648529 8.368653 9.999788 10.822317 9.569243 10.991818 7.038936 10.521096 12.109992 4.732920 5.515264 4.780234 4.233401 3.796692 3.661207 2.424169 3.129148 6.603097 8.043640 6.617752 7.129188 1.788032 1.800038 0.000000 4.628528 5.109797 6.622874 8.130622 6.930208 7.719569 7.093599 7.873450 6.596953 7.807579 8.729069 5.280324 3.408898 2.167826 3.933442 2.174770 1.097191 3.429852 2.750290 5.449478 2.758451 7.975600 6.310940 7.719002 8.708015 6.167277 7.618477 8.844982 7.098354 6.836362 8.045639 8.721349 7.792772 9.163782 8.133458 9.621230 0.000000 4.598903 5.630382 7.746307 10.239938 8.490702 8.811821 9.328901 9.630547 6.873153 7.684141 11.278306 5.568226 3.412902 3.940468 2.166889 2.178948 3.429817 1.097364 5.456236 2.759025 2.753945 9.285986 7.897083 8.476007 9.591430 8.751225 10.032708 10.512315 9.092745 6.757858 7.307769 8.680272 7.914387 11.854077 10.970459 12.030273 4.338712 0.000000 3.248656 2.787014 3.793123 5.168264 3.750552 5.041070 3.959046 5.201446 4.112189 5.239621 5.940509 3.071141 3.030574 2.165203 4.328658 4.392169 3.131191 4.851885 1.106918 5.473734 5.597996 4.787435 3.105970 5.395189 5.910371 3.184067 4.447434 6.281455 4.708714 4.718821 5.804548 6.041076 5.066653 6.274440 5.605430 6.908982 3.264947 5.928187 0.000000 2.611736 3.362758 3.147269 4.622555 3.711107 4.059525 3.841741 4.188521 3.588772 5.036344 5.420924 2.923591 2.759911 2.182368 4.148451 4.611140 3.410904 4.878805 1.104339 5.162316 5.937449 4.804188 3.546507 4.140076 5.095480 3.034456 4.680345 5.169777 3.488419 3.829208 5.602151 5.683606 5.228202 6.045871 5.020332 6.213874 3.710901 5.955718 1.774902 0.000000 3.950475 4.357513 4.805909 5.814199 5.032586 5.747302 4.884126 5.624763 5.254203 6.604099 6.307822 4.317447 3.439728 2.169933 4.639125 4.091892 2.689410 4.866369 1.103344 5.971232 5.100862 6.139184 4.644488 5.890384 6.772643 3.869142 5.470906 6.588452 4.817187 5.571747 7.134268 7.329553 6.620660 6.781429 5.684857 7.191975 2.450591 5.944077 1.787706 1.795953 0.000000 3.933534 5.173314 6.975173 9.747810 7.912813 7.890300 9.011403 9.000355 5.789712 6.338101 10.973825 4.821812 3.461231 4.657670 2.170009 4.077453 4.865536 2.661304 6.005488 1.103078 5.068632 8.513770 7.482101 7.439222 8.484160 8.681156 9.799639 9.779271 8.672557 5.480071 5.715327 7.238839 6.765741 11.609949 10.870784 11.603600 5.943864 2.399174 6.405633 6.140952 6.794136 0.000000 2.718336 4.462417 5.551741 8.310229 6.676051 6.290193 7.754295 7.434793 4.391882 5.100615 9.553677 3.728940 2.838174 4.196186 2.177119 4.544533 4.862250 3.326419 5.261345 1.104798 5.834184 7.266043 6.450536 5.741542 6.885371 7.493620 8.640339 8.137522 7.147377 3.879337 4.578521 5.884479 5.732823 10.266931 9.499814 10.091944 5.937835 3.584317 5.733934 5.092157 6.133063 1.792266 0.000000 2.934978 3.673852 5.642837 8.485861 6.456148 6.669558 7.693951 7.880478 4.344663 4.690048 9.795327 3.399622 2.908133 4.241861 2.175266 4.487859 4.854980 3.256896 5.337430 1.106601 5.743971 6.947808 5.994813 6.385608 7.150146 7.514764 8.417186 8.707034 7.719555 4.235624 4.056688 5.647930 5.034358 10.349469 9.825191 10.451583 5.931373 3.474030 5.493153 5.397408 6.303675 1.786890 1.775736 0.000000 6.247563 7.237306 9.130911 11.167819 9.751650 10.163513 10.229217 10.631532 8.623034 9.679644 11.934643 7.263098 4.849700 4.554525 4.189610 2.182276 3.330664 2.832350 5.845926 5.268850 1.105863 10.707918 9.138823 9.872340 11.101944 9.411913 10.871074 11.518967 9.873973 8.565817 9.522007 10.660422 9.835464 12.485983 11.390559 12.731363 3.594245 2.728738 6.453263 6.559102 5.826919 5.053677 5.906694 6.040260 0.000000 6.265637 6.666766 9.019096 11.073382 9.410478 10.229584 9.959117 10.742876 8.476984 9.362744 11.881681 6.992173 4.839045 4.484495 4.246546 2.179679 3.244925 2.922823 5.735701 5.363224 1.106855 10.307511 8.637234 10.107773 11.098255 9.198530 10.458898 11.722902 10.089110 8.630020 9.212748 10.413334 9.327499 12.297174 11.410550 12.773029 3.459410 2.901142 6.049346 6.621428 5.806744 5.223470 6.229044 5.848096 1.779484 0.000000 6.267116 6.878843 8.767361 10.491790 9.163748 9.871227 9.455064 10.149645 8.492713 9.597517 11.122970 7.083960 4.848596 4.078715 4.652372 2.180715 2.662920 3.469012 5.073032 6.010876 1.103515 10.165322 8.485453 9.747055 10.841053 8.558812 9.975556 11.093391 9.363168 8.618432 9.620854 10.581553 9.608624 11.569555 10.513996 11.994993 2.405830 3.820621 5.559701 5.966545 4.832844 6.073119 6.672823 6.628790 1.785724 1.783241 0.000000 C17H26N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,19,20,10,11,7,8,5,6,17,18,16,14,15,9,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s2s9;s1;s13;s13;;s14s16;s15s16;s14;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5878716 0.1506857 0.1310902 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= 15931 NPrTT= 79920 LenC2= 13794 LenP2D= 42751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.76D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.681935672235 -921.670860520580 0.011075151655 -921.904304829221 -0.233444308642 -921.304127210163 0.600177619058 -922.074160820873 -0.770033610710 -922.117212766980 -0.043051946107 -922.121985537343 -0.004772770364 -922.122123394857 -0.000137857514 -922.122148780604 -0.000025385747 -922.122210697371 -0.000061916767 -922.122211435314 -0.000000737943 -922.122211230403 0.000000204911 -922.122211664355 -0.000000433952 -922.122211708107 -0.000000043752 -922.122211709577 -0.000000001471 -922.122211709957 -0.000000000379 -922.122211709974 -0.000000000018 -922.122211710 17 9.174635738241e+02 -5.607344105154e+03 2.037602384478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631143. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.28D+02 8.58D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 9.24D+01 3.49D+00. 141 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 2.66D-01 5.43D-02. 141 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 6.27D-05 5.64D-04. 71 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 6.10D-09 6.18D-06. 4 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 5.37D-13 4.73D-08. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 5.04D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 641 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.318 -1.452 207.094 -0.013 -8.606 148.458 392.676 -4.688 351.962 -1.346 -27.385 278.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4811.800S Sun Nov 5 04:05:06 2017 -18.80652 -18.76134 -13.99437 -13.98643 -10.02655 -9.95171 -9.94517 -9.92045 -9.91616 -9.91408 -9.91368 -9.91341 -9.91221 -9.90973 -9.90851 -9.89530 -9.89498 -9.88925 -9.88859 -9.88854 -9.88232 -1.00790 -0.93587 -0.85824 -0.82192 -0.77968 -0.71325 -0.70754 -0.69782 -0.68813 -0.64040 -0.63366 -0.62861 -0.60971 -0.59138 -0.57762 -0.56304 -0.53102 -0.52247 -0.49247 -0.48363 -0.45876 -0.44933 -0.43668 -0.41881 -0.41263 -0.41016 -0.39839 -0.39649 -0.39428 -0.38425 -0.37799 -0.37447 -0.36571 -0.36104 -0.36019 -0.35659 -0.35384 -0.35082 -0.34982 -0.34786 -0.33811 -0.32787 -0.32657 -0.32381 -0.31962 -0.31247 -0.30206 -0.29896 -0.29716 -0.29323 -0.29031 -0.28491 -0.26103 -0.22942 -0.20900 -0.20119 -0.16689 -0.16095 -0.05081 -0.02897 -0.02535 0.06035 0.07093 0.07726 0.08695 0.09111 0.09791 0.10048 0.10505 0.10837 0.11623 0.11852 0.12424 0.12709 0.13125 0.14034 0.14097 0.14277 0.15008 0.15041 0.15390 0.15936 0.16251 0.16519 0.16910 0.17090 0.17415 0.17581 0.17855 0.17967 0.18371 0.18564 0.19119 0.19448 0.20038 0.20696 0.21166 0.21545 0.21805 0.22471 0.23103 0.24110 0.24143 0.24792 0.24936 0.25524 0.25788 0.26466 0.26650 0.26907 0.28127 0.28721 0.29474 0.29794 0.30518 0.31181 0.31764 0.32230 0.33460 0.34559 0.34980 0.35349 0.35582 0.35981 0.36666 0.38144 0.38303 0.38656 0.38831 0.39561 0.39993 0.41082 0.41604 0.41636 0.42613 0.42989 0.44117 0.44312 0.44715 0.46691 0.47120 0.47421 0.47776 0.48415 0.49029 0.49411 0.50192 0.51676 0.53292 0.54708 0.55882 0.57489 0.58287 0.59744 0.62059 0.64280 0.64763 0.64936 0.66734 0.67526 0.71709 0.74099 0.76287 0.76656 0.77422 0.78923 0.81856 0.83178 0.84390 0.86527 0.87156 0.88382 0.89451 0.90798 0.91184 0.92428 0.93368 0.94460 0.95566 0.97648 0.98282 0.98569 1.00378 1.01066 1.02088 1.03035 1.04464 1.05429 1.06493 1.07336 1.07870 1.08966 1.10143 1.10763 1.11109 1.12234 1.13518 1.14232 1.14915 1.15814 1.16683 1.17260 1.18883 1.20443 1.21466 1.23234 1.24408 1.25716 1.26980 1.29419 1.30226 1.31575 1.36995 1.40835 1.41445 1.51407 1.52956 1.59742 1.75165 1.78679 22.31935 22.41940 22.51465 22.54948 22.57474 22.58185 22.60733 22.60854 22.63327 22.63601 22.64347 22.65436 22.65941 22.68684 22.69184 22.72439 22.81457 31.53134 31.54184 41.55803 41.56642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 H H H H -0.296658 -0.212968 -0.117866 -0.063076 -0.364139 -0.358536 -0.390896 -0.372295 -0.143347 -0.730917 -0.613927 0.217359 0.075433 0.380678 0.350408 0.491855 -0.618329 -0.566691 -0.825658 -0.811116 -0.818210 0.202638 0.244354 0.204719 0.190297 0.190967 0.208371 0.205293 0.186183 0.239082 0.225415 0.225716 0.250568 0.223272 0.187873 0.221758 0.238188 0.236880 0.251113 0.251315 0.220405 0.221335 0.241103 0.239388 0.226411 0.232005 0.224245 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 -0.296658 -0.212968 -0.117866 -0.063076 0.082852 0.036479 0.008442 0.019181 0.095736 -0.029218 0.018977 0.217359 0.075433 0.380678 0.350408 0.491855 -0.380141 -0.329811 -0.102825 -0.109290 -0.135549 0.00000 -1.68477608e-01 -6.45933914e-02 -5.96657448e-01 2.63318384e+02 -1.45163780e+00 2.07094183e+02 -1.28897742e-02 -8.60568437e+00 1.48458078e+02 -22.7577 -18.9850 -7.3286 -0.0006 -0.0005 0.0005 10.4722 18.1748 23.1448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.5314 11.0468 23.0188 36.9012 57.8527 67.2083 76.8133 113.9208 128.8165 141.0816 145.8675 174.2604 183.3609 190.4813 214.1487 221.4166 225.5529 241.9850 263.3522 266.3432 271.8116 300.6699 314.5142 322.7548 353.1816 361.2187 369.0637 391.4813 461.3292 482.5752 490.8800 514.4160 522.7803 552.1089 563.0646 570.4065 614.2944 668.8971 691.9973 715.3847 745.1702 752.2751 767.7824 832.8883 851.3078 865.5018 891.0894 920.3939 939.2612 944.2251 952.3337 1008.8230 1012.3584 1017.2341 1018.3324 1043.9886 1044.3363 1046.2784 1047.6490 1051.2700 1056.5198 1062.3153 1076.8978 1080.9030 1101.5251 1115.8636 1119.3202 1143.2716 1146.4992 1159.6574 1192.8711 1193.8428 1218.6278 1258.4996 1279.1341 1283.6198 1309.0481 1320.5597 1325.5862 1327.7779 1343.7036 1367.9631 1370.6522 1374.0984 1379.4200 1385.0701 1394.7698 1397.1461 1399.6670 1416.4899 1429.5113 1438.3252 1450.8489 1455.7021 1459.1586 1463.6930 1464.1655 1468.9735 1469.4523 1470.8090 1474.3840 1478.4182 1480.0110 1481.1020 1486.0136 1493.9868 1610.0249 1615.2852 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