Gaussian 09 GINC-KIMIK2132 CBGUSER 000027443 EM64L-G09RevD.01 30-Apr-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 298.2301999999998 0 1 AuxInfo=1/0/N:16,17,19,7,8,24,22,23,20,21,11,14,9,4,13,5,18,6,10,12,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s3;s5s6;s1s6;s5;s2s6;s12;s10s11;s1s13;s7;s8;s15;s13;s18;s18;s20;s21;s22s23;s4;s4;s7;s7;s8;s8;s9;s11;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30237.inp" -scrdir="/scratch/" chk=000027443.chk nprocshared=8 mem=31GB #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 000027443 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R49 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 13 13 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 10 15 12 4 7 8 5 25 26 9 11 9 10 12 16 27 28 17 29 30 31 14 14 32 13 15 19 33 18 34 35 36 37 38 39 20 21 40 41 42 22 43 23 44 24 45 24 46 47 1.3689 1.384 1.2246 1.4639 1.4619 1.462 1.4916 1.0958 1.0986 1.3955 1.3951 1.3975 1.3911 1.471 1.5147 1.098 1.095 1.5148 1.0974 1.0948 1.0871 1.3954 1.3949 1.0868 1.4915 1.3483 1.5015 1.0866 1.4693 1.0955 1.0944 1.0962 1.0956 1.0943 1.096 1.395 1.3951 1.0952 1.0953 1.0933 1.3949 1.0874 1.3948 1.0874 1.3949 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 7 3 3 3 5 5 25 4 4 9 9 9 10 3 3 3 16 16 27 3 3 3 17 17 29 5 5 6 1 1 6 5 5 14 2 2 6 12 12 15 10 10 11 1 1 13 7 7 7 34 34 35 8 8 8 37 37 38 15 15 20 13 13 13 40 40 41 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 7 8 8 5 25 26 25 26 26 9 11 11 10 12 12 16 27 28 27 28 28 17 29 30 29 30 30 6 31 31 6 14 14 14 32 32 6 13 13 15 19 19 11 33 33 13 18 18 34 35 36 35 36 36 37 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 118.5798 110.4071 110.3969 110.5182 112.381 111.5233 110.3545 104.8939 110.5606 106.873 119.9518 119.9013 120.1468 120.2639 120.7997 118.9364 111.4861 111.5317 111.4494 109.12 106.1334 106.8673 111.4954 111.9764 110.7402 109.7807 105.1413 107.4096 119.6142 120.3128 120.0672 122.7191 117.2137 120.0672 120.0557 120.8369 119.1074 121.0481 122.1042 116.8477 117.6112 115.7181 126.6689 119.8522 120.5083 119.6395 125.3037 112.004 122.6919 111.8622 112.6573 109.4926 109.1094 107.1378 106.2862 111.8276 112.5609 109.5975 108.9496 107.2291 106.3979 120.0154 120.0134 119.9712 110.2163 110.1883 113.2989 108.4116 107.2701 107.2799 120.0105 120.8434 119.1462 120.0154 120.8393 119.1453 120.0031 120.0063 119.9906 120.0011 120.0038 119.9951 119.9987 119.998 120.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 15 15 10 10 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 25 25 26 26 4 4 11 11 4 4 9 9 10 10 12 12 9 9 12 12 9 9 10 10 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 6 6 5 5 32 32 2 2 6 6 12 12 19 19 12 12 12 15 15 15 1 1 13 13 15 15 21 21 15 15 20 20 18 18 43 43 18 18 44 44 20 20 45 45 21 21 46 46 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 15 15 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 14 13 18 5 25 26 5 25 26 16 27 28 16 27 28 17 29 30 17 29 30 9 11 9 11 9 11 6 31 6 31 14 32 14 32 5 31 5 31 1 14 1 14 2 13 2 13 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 33 11 33 10 33 10 33 15 19 15 19 1 18 1 18 40 41 42 40 41 42 20 21 20 21 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47 -0.0461 179.9055 0.4071 -179.8183 -60.0002 -177.465 63.9084 177.4978 60.033 -58.5935 179.998 -57.7445 61.6059 -57.5711 64.6864 -175.9632 -60.0006 63.4447 -176.6998 177.5626 -58.9921 60.8634 -44.9951 135.0001 76.3425 -103.6623 -168.7891 11.2061 179.9967 -0.8827 0.0015 179.122 179.9899 0.0628 -0.0149 -179.942 0.0072 -179.1155 -179.9601 0.9171 179.9477 -0.0025 -0.0843 179.9655 -0.1408 179.8749 179.8914 -0.0929 -48.1017 75.2466 -166.711 -171.7378 -48.3894 69.6529 73.4296 -163.222 -45.1797 -47.7395 75.2995 -166.5093 -172.4237 -49.3846 68.8066 72.3171 -164.6439 -46.4526 -179.9638 0.0281 -0.0109 179.9811 0.0196 -179.9724 179.948 -0.044 -179.5816 0.8737 0.4026 -179.1422 -0.5799 179.6684 178.9088 -0.843 59.2889 -60.3158 179.4902 -120.2082 120.1871 -0.0068 -89.7908 90.2275 89.9907 -89.991 -179.9923 0.023 -0.0106 -179.9953 -179.9924 -0.0289 0.0259 179.9894 -0.012 -179.9979 179.9729 -0.013 -0.0185 179.9823 -179.9826 0.0182 0.0194 -179.9941 -179.9947 -0.0082 -0.0041 -179.9906 179.995 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 282 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= 18145 NPrTT= 92379 LenC2= 14802 LenP2D= 45783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.68D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00155 0.00527 0.00659 0.00705 0.00846 0.00939 0.01021 0.01224 0.01545 0.01698 0.01834 0.01905 0.02037 0.02122 0.02140 0.02151 0.02155 0.02156 0.02157 0.02158 0.02158 0.02158 0.02159 0.02164 0.02171 0.02186 0.02189 0.02249 0.02426 0.02998 0.04257 0.04503 0.04761 0.05027 0.05592 0.05599 0.05657 0.05735 0.05778 0.05781 0.06617 0.06973 0.07493 0.09583 0.09815 0.10308 0.12990 0.13148 0.13571 0.15498 0.15869 0.15932 0.15980 0.15997 0.15999 0.16000 0.16000 0.16005 0.16006 0.16012 0.16046 0.16054 0.16108 0.16138 0.16302 0.16447 0.19055 0.19690 0.21999 0.22004 0.22135 0.22626 0.23449 0.23534 0.23789 0.23963 0.24651 0.24850 0.24926 0.25021 0.25047 0.25213 0.25582 0.27413 0.30954 0.31302 0.32021 0.32278 0.32465 0.33291 0.33792 0.33951 0.34053 0.34130 0.34177 0.34186 0.34198 0.34201 0.34228 0.34277 0.34334 0.34389 0.34415 0.34578 0.34875 0.35030 0.35155 0.35172 0.35187 0.35222 0.35263 0.35267 0.35301 0.36237 0.36730 0.38348 0.38545 0.40577 0.41401 0.42216 0.42258 0.42830 0.45369 0.46051 0.46332 0.46420 0.46463 0.46501 0.46552 0.46657 0.48916 0.50170 0.55587 0.88360 RFO step: Lambda=-1.89444869D-07. 1 2 3 0.00202814 0.00000216 0.00000000 0.00000131 0.00000015 0.00000015 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 R49 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 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 D116 2.65215 2.66889 2.41562 2.79508 2.81449 2.80938 2.88683 2.09246 2.11907 2.65895 2.69448 2.68096 2.67702 2.80371 2.91038 2.11720 2.08926 2.91201 2.11783 2.08695 2.06803 2.66670 2.65610 2.07306 2.80431 2.62185 2.85984 2.06700 2.80254 2.08570 2.08852 2.08986 2.08555 2.08888 2.09012 2.68978 2.68677 2.08463 2.09186 2.08239 2.66363 2.06739 2.66623 2.06620 2.67361 2.07021 2.67183 2.07005 2.07031 2.09452 1.95796 1.96799 1.97965 1.97954 1.88050 1.95811 1.88960 1.90149 1.84870 2.11454 2.09415 2.07387 2.06733 2.12556 2.09023 1.97482 1.94013 1.87188 1.92045 1.89114 1.86053 1.97386 1.94334 1.87706 1.91717 1.89155 1.85588 2.11383 2.09483 2.07446 2.12042 2.03769 2.12506 2.11786 2.08312 2.08220 2.12938 2.12336 2.03036 2.10338 2.01998 2.15923 2.06840 2.08609 2.12869 2.12675 1.91415 2.24205 1.92076 1.96139 1.92319 1.88535 1.89575 1.87556 1.92050 1.96025 1.92534 1.88350 1.89799 1.87444 2.08638 2.12435 2.07207 1.89000 1.94776 1.96342 1.85080 1.91652 1.89197 2.10490 2.07904 2.09924 2.10329 2.09282 2.08653 2.09892 2.08921 2.09505 2.10049 2.08685 2.09580 2.08647 2.09857 2.09812 0.00049 3.13680 0.03112 -3.13183 -1.26834 2.92364 0.89544 2.75394 0.66273 -1.36547 2.74036 -1.37159 0.65591 -1.28798 0.88326 2.91076 -1.30232 0.86635 2.89304 2.73114 -1.38338 0.64331 -0.54674 2.63319 1.53928 -1.56398 -2.74104 0.43889 -3.10009 0.05392 0.00360 -3.12558 3.09526 -0.04823 -0.00889 3.13081 0.00272 3.13204 -3.12664 0.00267 3.13193 -0.00412 -0.02164 3.12550 0.01375 -3.14146 -3.11546 0.01252 -1.00804 1.09383 -3.09821 3.09323 -1.08808 1.00306 1.06531 -3.11601 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-0.00107 -0.00179 -0.00145 -0.00161 -0.00169 -0.00135 -0.00152 0.00006 -0.00011 0.00000 -0.00018 0.00015 -0.00002 -0.00032 -0.00030 -0.00015 -0.00013 0.00026 0.00049 0.00009 0.00032 0.00007 0.00005 0.00035 0.00033 0.00022 0.00008 -0.00006 -0.00020 -0.00073 -0.00055 -0.00044 -0.00026 -0.00055 -0.00052 -0.00060 -0.00024 -0.00020 -0.00028 -0.00035 -0.00032 -0.00040 -0.00093 -0.00100 -0.00102 -0.00123 -0.00130 -0.00132 -0.00120 -0.00127 -0.00128 -0.00027 -0.00027 -0.00014 -0.00013 0.00005 0.00005 -0.00018 -0.00019 0.00062 -0.00005 0.00044 -0.00023 -0.00030 -0.00050 0.00043 0.00024 -0.00083 -0.00089 -0.00075 -0.00153 -0.00159 -0.00145 -0.00073 -0.00052 -0.00056 -0.00035 -0.00001 -0.00003 -0.00021 -0.00024 -0.00011 0.00017 0.00010 0.00038 0.00016 0.00012 0.00018 0.00014 0.00007 0.00017 -0.00021 -0.00011 0.00001 -0.00016 0.00006 -0.00012 -0.00013 0.00005 -0.00023 -0.00005 -0.00001 0.00009 0.00004 0.00019 0.00002 0.00016 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00005 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0.00000 -0.00002 0.00041 0.00050 0.00003 0.00059 0.00069 0.00048 0.00051 0.00094 0.00073 0.00075 -0.00147 -0.00180 -0.00165 -0.00164 -0.00198 -0.00182 -0.00251 -0.00234 -0.00245 -0.00245 -0.00228 -0.00240 0.00086 0.00047 0.00085 0.00046 0.00101 0.00062 -0.00060 -0.00057 -0.00022 -0.00018 0.00053 0.00075 0.00016 0.00037 0.00009 0.00005 0.00051 0.00047 0.00021 0.00011 -0.00021 -0.00030 -0.00085 -0.00081 -0.00042 -0.00038 -0.00103 -0.00098 -0.00109 -0.00074 -0.00069 -0.00080 -0.00079 -0.00074 -0.00085 -0.00184 -0.00207 -0.00204 -0.00197 -0.00219 -0.00217 -0.00198 -0.00220 -0.00218 -0.00026 -0.00025 -0.00017 -0.00016 0.00004 0.00002 -0.00018 -0.00019 0.00084 -0.00004 0.00081 -0.00008 -0.00065 -0.00133 0.00031 -0.00037 0.00116 0.00122 0.00119 0.00024 0.00030 0.00027 -0.00103 -0.00075 -0.00042 -0.00013 -0.00001 0.00000 -0.00028 -0.00027 -0.00017 0.00007 0.00012 0.00036 0.00023 0.00017 0.00022 0.00016 0.00009 0.00018 -0.00015 -0.00006 -0.00001 -0.00021 0.00004 -0.00015 -0.00015 0.00005 -0.00023 -0.00004 2.65214 2.66899 2.41566 2.79526 2.81451 2.80954 2.88683 2.09245 2.11906 2.65897 2.69446 2.68097 2.67699 2.80366 2.91033 2.11710 2.08923 2.91200 2.11777 2.08696 2.06802 2.66675 2.65605 2.07305 2.80435 2.62180 2.85981 2.06700 2.80258 2.08572 2.08859 2.08991 2.08556 2.08888 2.09012 2.68978 2.68674 2.08461 2.09190 2.08243 2.66362 2.06739 2.66626 2.06617 2.67363 2.07020 2.67181 2.07005 2.07032 2.09442 1.95811 1.96790 1.97944 1.97946 1.88040 1.95808 1.88987 1.90142 1.84874 2.11450 2.09416 2.07391 2.06730 2.12562 2.09020 1.97458 1.94010 1.87212 1.92035 1.89128 1.86056 1.97383 1.94337 1.87695 1.91730 1.89157 1.85582 2.11383 2.09462 2.07467 2.12052 2.03760 2.12505 2.11780 2.08314 2.08225 2.12941 2.12334 2.03036 2.10340 2.02013 2.15909 2.06845 2.08607 2.12866 2.12675 1.91434 2.24187 1.92103 1.96125 1.92325 1.88531 1.89564 1.87552 1.92060 1.95997 1.92560 1.88341 1.89797 1.87447 2.08659 2.12415 2.07208 1.89002 1.94801 1.96314 1.85062 1.91668 1.89200 2.10492 2.07905 2.09922 2.10329 2.09280 2.08655 2.09890 2.08924 2.09505 2.10047 2.08689 2.09578 2.08649 2.09856 2.09811 0.00089 3.13730 0.03115 -3.13123 -1.26765 2.92412 0.89595 2.75487 0.66345 -1.36472 2.73890 -1.37339 0.65426 -1.28962 0.88128 2.90893 -1.30482 0.86402 2.89059 2.72869 -1.38566 0.64091 -0.54588 2.63366 1.54013 -1.56351 -2.74003 0.43951 -3.10069 0.05335 0.00338 -3.12576 3.09579 -0.04748 -0.00873 3.13118 0.00281 3.13209 -3.12613 0.00315 3.13214 -0.00401 -0.02184 3.12520 0.01291 3.14092 -3.11587 0.01214 -1.00906 1.09286 -3.09930 3.09250 -1.08877 1.00226 1.06452 -3.11675 -1.02572 -0.99908 1.09929 -3.09343 3.10109 -1.08372 1.00674 1.08028 -3.10454 -1.01408 -3.13751 0.00725 -0.00112 -3.13954 0.00758 -3.13726 -3.13233 0.00601 -3.13679 0.03973 0.01834 -3.08834 -0.04051 3.12609 3.06327 -0.05332 0.50623 -1.52444 2.62764 -2.59920 1.65332 -0.47779 -0.59255 2.51946 2.52649 -0.64468 3.13527 -0.00763 0.02237 -3.12052 -3.13011 -0.02400 -0.01786 3.08825 -0.01037 3.13177 3.13254 -0.00851 0.00135 3.13270 -3.10488 0.02646 -0.00647 -3.13974 3.13457 0.00130 0.01097 -3.13895 -3.12033 0.01295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000018 0.009848 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.773578e-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 R49 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 13 13 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 10 15 12 4 7 8 5 25 26 9 11 9 10 12 16 27 28 17 29 30 31 14 14 32 13 15 19 33 18 34 35 36 37 38 39 20 21 40 41 42 22 43 23 44 24 45 24 46 47 1.4035 1.4123 1.2783 1.4791 1.4894 1.4867 1.5276 1.1073 1.1214 1.4071 1.4259 1.4187 1.4166 1.4837 1.5401 1.1204 1.1056 1.541 1.1207 1.1044 1.0944 1.4112 1.4055 1.097 1.484 1.3874 1.5134 1.0938 1.483 1.1037 1.1052 1.1059 1.1036 1.1054 1.106 1.4234 1.4218 1.1031 1.107 1.102 1.4095 1.094 1.4109 1.0934 1.4148 1.0955 1.4139 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 7 3 3 3 5 5 25 4 4 9 9 9 10 3 3 3 16 16 27 3 3 3 17 17 29 5 5 6 1 1 6 5 5 14 2 2 6 12 12 15 10 10 11 1 1 13 7 7 7 34 34 35 8 8 8 37 37 38 15 15 20 13 13 13 40 40 41 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 7 8 8 5 25 26 25 26 26 9 11 11 10 12 12 16 27 28 27 28 28 17 29 30 29 30 30 6 31 31 6 14 14 14 32 32 6 13 13 15 19 19 11 33 33 13 18 18 34 35 36 35 36 36 37 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 120.007 112.1826 112.7574 113.4257 113.4195 107.745 112.1913 108.266 108.9471 105.9224 121.1542 119.9862 118.8239 118.4492 121.7856 119.7615 113.1489 111.1611 107.251 110.0335 108.3546 106.6005 113.0936 111.3452 107.5476 109.8459 108.3776 106.3342 121.1134 120.0249 118.858 121.4913 116.7512 121.7568 121.3443 119.3541 119.3015 122.0042 121.6598 116.3312 120.5146 115.7365 123.7147 118.5104 119.5241 121.9652 121.8539 109.6727 128.4601 110.0512 112.3796 110.1908 108.0223 108.6187 107.4616 110.0368 112.3139 110.3139 107.9164 108.747 107.3978 119.5409 121.7165 118.721 108.2891 111.5983 112.4955 106.0433 109.8088 108.4017 120.6021 119.1205 120.2774 120.5097 119.9096 119.5493 120.2593 119.7032 120.0375 120.3491 119.568 120.0803 119.5457 120.239 120.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 15 15 10 10 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 25 25 26 26 4 4 11 11 4 4 9 9 10 10 12 12 9 9 12 12 9 9 10 10 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 6 6 5 5 32 32 2 2 6 6 12 12 19 19 12 12 12 15 15 15 1 1 13 13 15 15 21 21 15 15 20 20 18 18 43 43 18 18 44 44 20 20 45 45 21 21 46 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 15 15 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 14 13 18 5 25 26 5 25 26 16 27 28 16 27 28 17 29 30 17 29 30 9 11 9 11 9 11 6 31 6 31 14 32 14 32 5 31 5 31 1 14 1 14 2 13 2 13 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 33 11 33 10 33 10 33 15 19 15 19 1 18 1 18 40 41 42 40 41 42 20 21 20 21 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 0.0279 179.7253 1.7831 -179.4405 -72.6706 167.512 51.3048 157.7889 37.9715 -78.2357 157.0113 -78.5862 37.5808 -73.7956 50.607 166.774 -74.6172 49.6383 165.7589 156.4827 -79.2618 36.8588 -31.3259 150.8706 88.1943 -89.6092 -157.0501 25.1465 -177.6222 3.0892 0.2062 -179.0823 177.3453 -2.7635 -0.5092 179.3821 0.1559 179.4526 -179.1434 0.1532 179.4464 -0.2358 -1.2397 179.0781 0.7879 180.0078 -178.5024 0.7175 -57.7563 62.672 -177.5146 177.2293 -62.3424 57.471 61.0377 -178.534 -58.7206 -57.1374 63.1031 -177.1235 177.7923 -61.9672 57.8062 62.0087 -177.7508 -57.9774 -179.7508 0.4302 -0.0543 -179.8733 0.4323 -179.7534 -179.459 0.3553 -179.7728 2.2785 1.0044 -176.9442 -2.2836 179.1878 175.4948 -3.0338 28.9388 -87.4137 150.4844 -148.9366 94.7108 -27.391 -33.8913 144.3972 144.7814 -36.93 179.6379 -0.4373 1.2979 -178.7773 -179.3325 -1.3792 -1.0303 176.923 -0.6073 179.4272 179.4688 -0.4968 0.0723 179.4802 -177.8883 1.5196 -0.37 -179.8822 179.5954 0.0832 0.6367 -179.851 -178.7681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:16,17,19,7,8,24,22,23,20,21,11,14,9,4,13,5,18,6,10,12,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s3;s5s6;s1s6;s5;s2s6;s12;s10s11;s1s13;s7;s8;s15;s13;s18;s18;s20;s21;s22s23;s4;s4;s7;s7;s8;s8;s9;s11;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.070498 0.000000 6.361738 5.135612 0.000000 5.647538 5.177295 1.463897 0.000000 4.156122 4.215157 2.455729 1.491577 0.000000 2.422317 2.349782 4.259293 3.781579 2.414137 0.000000 6.252659 5.381925 1.461861 2.402587 2.889524 4.403551 0.000000 7.783936 6.401337 1.461955 2.402516 3.743623 5.676611 2.402609 0.000000 3.688218 2.822224 2.918630 2.500148 1.395513 1.397538 3.316866 4.303514 0.000000 1.368872 3.583518 5.023972 4.279843 2.788267 1.391121 5.010581 6.431600 2.418256 0.000000 3.642362 5.010745 3.625205 2.499165 1.395107 2.786776 3.751346 4.813878 2.418533 2.414741 0.000000 2.845983 1.224567 5.217304 4.994318 3.768532 1.470992 5.348639 6.595933 2.494432 2.465607 4.257618 0.000000 2.427039 2.380258 6.609961 6.288754 4.936603 2.523929 6.610047 8.020119 3.819373 2.819953 5.094787 1.491530 0.000000 2.359700 4.760122 4.770876 3.781840 2.416924 2.414057 4.739636 6.071690 2.794599 1.395448 1.394934 3.751834 4.213724 0.000000 1.384048 3.555248 6.992923 6.463693 5.000852 2.783271 6.903344 8.432449 4.180477 2.366870 4.781006 2.430390 1.348329 3.627407 0.000000 7.345149 5.886461 2.460393 3.758050 4.287265 5.425538 1.514725 2.861441 4.410903 6.187765 5.220136 6.086789 7.349955 6.100902 7.811475 0.000000 8.283610 6.663097 2.460687 2.884830 4.242399 6.106203 3.756991 1.514823 4.715160 6.930460 5.363345 6.951433 8.406081 6.618158 8.882728 4.245850 0.000000 2.366032 4.845495 8.430546 7.865659 6.385394 4.244283 8.271388 9.874938 5.639102 3.644249 6.002322 3.817213 2.473197 4.720362 1.469255 9.159150 10.338061 0.000000 3.836320 2.811692 7.688994 7.527930 6.265097 3.870941 7.696741 9.051470 5.027805 4.319572 6.552742 2.534292 1.501455 5.714196 2.547612 8.236069 9.382853 3.038782 0.000000 3.210479 5.624552 9.072177 8.626002 7.158784 5.086739 8.700048 10.533482 6.449556 4.460421 6.727056 4.655720 3.336063 5.438403 2.481000 9.473008 11.153778 1.395014 3.669465 0.000000 3.214183 5.617783 9.319348 8.623036 7.156656 5.084207 9.316926 10.728658 6.446016 4.461345 6.727390 4.651764 3.336089 5.440508 2.481034 10.281602 11.038995 1.395083 3.681138 2.415945 0.000000 4.443565 6.918587 10.454533 9.971081 8.494531 6.447029 10.066887 11.915026 7.818986 5.755622 7.981163 5.986876 4.599091 6.646847 3.761167 10.834830 12.526180 2.416242 4.691557 1.394875 2.789607 0.000000 4.446157 6.913168 10.669665 9.968428 8.492651 6.445005 10.604471 12.087848 7.816028 5.756253 7.981314 5.983849 4.599194 6.648431 3.761204 11.548406 12.424031 2.416329 4.700877 2.789726 1.394836 2.415874 0.000000 4.947263 7.479694 11.183261 10.578389 9.088163 7.028204 10.941827 12.631231 8.419206 6.304458 8.539426 6.550457 5.115059 7.175805 4.259359 11.798610 13.110277 2.790104 5.131129 2.416030 2.415872 1.394872 1.394757 0.000000 6.025778 5.325208 2.126196 1.095766 2.065357 4.113456 3.369052 2.676574 2.842437 4.683044 3.046879 5.231065 6.547430 4.257599 6.782743 4.580042 2.530393 8.186599 7.733459 9.082382 8.800992 10.410695 10.166066 10.900057 0.000000 6.108651 6.170487 2.113954 1.098633 2.140750 4.549492 2.691921 2.648826 3.403894 4.776728 2.588407 5.870963 7.070705 3.978099 7.081086 4.090067 3.245530 8.418379 8.385149 9.122557 9.173417 10.432724 10.477109 11.050553 1.762536 0.000000 6.595807 6.298419 2.126246 2.659304 3.241679 5.020724 1.098022 2.715417 4.003674 5.372372 3.763622 6.118105 7.289987 4.832475 7.408954 2.142336 4.125950 8.717954 8.471383 9.096433 9.760037 10.427348 11.010922 11.312656 3.685983 2.479986 0.000000 5.315010 4.664925 2.122932 2.687211 2.558940 3.589189 1.095021 3.367006 2.745275 4.150933 3.301812 4.504404 5.669807 4.031716 5.924329 2.101252 4.575591 7.261452 6.774743 7.634535 8.358428 8.998175 9.619921 9.904294 3.684285 3.101661 1.761382 0.000000 8.178914 7.257344 2.131284 2.710663 4.108029 6.262264 2.676360 1.097400 4.931912 6.827933 4.928654 7.320654 8.687471 6.259293 8.962254 3.226340 2.150379 10.369153 9.809793 10.983657 11.232895 12.345198 12.567370 13.078676 3.092922 2.488251 2.525272 3.705402 0.000000 8.424984 6.658263 2.114099 3.362251 4.560884 6.241591 2.671504 1.094770 4.905735 7.106640 5.689668 6.998289 8.438449 6.873377 8.962143 2.498843 2.087954 10.407477 9.351635 10.995330 11.325671 12.386194 12.680301 13.166766 3.669366 3.671559 3.106892 3.660778 1.766841 0.000000 4.575055 2.539998 2.691277 2.712125 2.158818 2.158034 3.293235 3.956720 1.087063 3.402374 3.405173 2.714686 4.189180 3.881588 4.832249 4.108271 4.251626 6.299843 5.157173 7.105635 7.095610 8.481856 8.473453 9.088268 2.894634 3.766422 4.182899 2.905812 4.778160 4.397915 0.000000 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4.347776 2.820922 1.416615 5.412307 6.511650 2.436049 0.000000 3.681897 5.119078 3.780764 2.558135 1.425858 2.827799 4.167848 5.012104 2.438729 2.420824 0.000000 2.887781 1.278290 5.262223 5.092232 3.827376 1.483660 5.551027 6.524311 2.536026 2.508915 4.311079 0.000000 2.447007 2.414029 6.670924 6.371500 4.980373 2.521234 6.878402 7.970067 3.844267 2.846899 5.126627 1.483976 0.000000 2.396658 4.883979 4.944619 3.859319 2.468527 2.470310 5.220781 6.257631 2.835570 1.411155 1.405546 3.817682 4.255710 0.000000 1.412318 3.659189 7.160240 6.606228 5.105337 2.849804 7.341546 8.518761 4.267394 2.438625 4.858305 2.493588 1.387424 3.701445 0.000000 7.406532 5.374453 2.528560 3.806835 4.284759 5.253046 1.540109 3.162568 4.179653 6.210084 5.433993 5.759048 7.094538 6.306442 7.781050 0.000000 8.172079 6.248026 2.526240 3.152259 4.308348 5.900593 3.824773 1.540971 4.547603 6.832509 5.550769 6.614308 8.059880 6.704566 8.690135 4.313781 0.000000 2.367334 4.992448 8.610925 7.994624 6.475754 4.316009 8.747105 9.979377 5.728038 3.694806 6.047044 3.916114 2.585320 4.752705 1.483038 9.187355 10.148046 0.000000 3.856434 2.825915 7.740555 7.629085 6.324888 3.883619 7.904622 8.970242 5.072237 4.357845 6.599209 2.538274 1.513360 5.767031 2.558531 7.871738 8.976449 3.151990 0.000000 2.764969 6.103960 9.173485 8.456903 6.933801 5.061516 9.178351 10.590459 6.410630 4.138713 6.259025 4.952431 3.768393 4.883608 2.511361 9.721633 10.906796 1.423371 4.429598 0.000000 3.628913 5.497850 9.621495 9.060040 7.569805 5.296523 9.848263 10.930477 6.701560 4.874294 7.248041 4.618531 3.179883 5.995524 2.537292 10.191572 10.950626 1.421777 3.159993 2.447940 0.000000 4.138304 7.378038 10.579434 9.837273 8.316581 6.457200 10.570463 11.994543 7.813169 5.521589 7.579349 6.273450 4.989832 6.185662 3.810039 11.101675 12.294212 2.460783 5.393528 1.409530 2.824491 0.000000 4.757666 6.887465 10.970261 10.359572 8.852953 6.643158 11.157470 12.295888 8.053658 6.091289 8.412758 6.014928 4.563690 7.094277 3.827409 11.516717 12.333258 2.459458 4.414760 2.822343 1.410907 2.444089 0.000000 4.969303 7.721603 11.409934 10.716050 9.189750 7.145314 11.489672 12.789594 8.547141 6.369447 8.565834 6.728547 5.317900 7.183876 4.329909 11.935656 12.958440 2.847108 5.392532 2.449146 2.450623 1.414816 1.413873 0.000000 6.158940 5.655259 2.100503 1.107283 2.149446 4.305253 3.393134 2.536172 3.041289 4.788452 3.050805 5.478964 6.752533 4.302887 6.996255 4.615000 2.692843 8.370508 7.991113 8.911755 9.342335 10.270852 10.645593 11.073279 0.000000 6.198031 6.269420 2.167505 1.121364 2.168774 4.611974 2.695482 2.918244 3.433592 4.830162 2.657342 5.939072 7.126300 4.052047 7.202549 4.208559 3.839150 8.520385 8.450234 8.815907 9.675077 10.165571 10.917813 11.146430 1.778989 0.000000 7.492840 6.565330 2.162908 2.900807 3.793634 5.615067 1.120373 2.705161 4.413124 6.185507 4.628914 6.587237 7.872775 5.783271 8.232406 2.193029 4.216650 9.600167 8.948139 9.920291 10.760715 11.293472 12.038448 12.286680 3.781189 2.707513 0.000000 5.825295 5.058948 2.101704 2.518423 2.640473 3.995623 1.105586 3.402887 2.983056 4.576598 3.480601 4.945471 6.158199 4.382691 6.500948 2.160237 4.616317 7.857745 7.255787 8.198840 9.022349 9.577207 10.291211 10.545383 3.593954 2.688233 1.784748 0.000000 8.397078 7.207041 2.163105 2.681545 4.184476 6.332957 2.934154 1.120706 4.925196 6.994149 5.173551 7.338596 8.741741 6.520870 9.158916 3.851586 2.191612 10.587499 9.835610 11.093566 11.603912 12.484210 12.939435 13.350497 2.679824 2.706738 2.733128 3.797660 0.000000 8.556064 6.557346 2.102329 3.387307 4.605040 6.257911 2.547567 1.104364 4.876749 7.198497 5.851989 6.964951 8.428970 7.046119 9.081557 2.702442 2.160390 10.552763 9.314911 11.182148 11.490599 12.591460 12.866740 13.378802 3.607104 3.782566 2.696571 3.616971 1.780945 0.000000 4.623598 2.604578 2.608248 2.769095 2.172188 2.170022 3.233217 3.784907 1.094354 3.425051 3.435955 2.745132 4.208754 3.929847 4.916850 3.625118 3.963923 6.399786 5.197404 7.207103 7.250034 8.602754 8.639522 9.246054 3.171476 3.790224 4.289759 3.034342 4.647904 4.261422 0.000000 4.559463 6.196829 4.104108 2.752241 2.184046 3.924786 4.457101 5.164251 3.430925 3.415960 1.097015 5.408011 6.190813 2.165234 5.825054 5.874343 5.792205 6.917928 7.674983 6.982918 8.147268 8.239706 9.244796 9.294188 3.167645 2.415179 4.663144 3.856176 5.085313 6.049164 4.341649 0.000000 2.599448 5.827068 5.914943 4.747482 3.469419 3.452068 6.127559 7.194152 3.929182 2.170034 2.190841 4.678579 4.848823 1.093807 4.010150 7.263569 7.666059 4.765814 6.341432 4.612362 6.041314 5.788096 6.977348 6.877872 5.149997 4.760775 6.580253 5.250637 7.354265 8.006031 5.023386 2.521668 0.000000 6.878842 4.402700 2.775873 3.986173 4.168311 4.647956 2.180759 3.571447 3.705194 5.758414 5.390484 4.926664 6.267458 6.091702 7.085403 1.103706 4.414932 8.497948 6.929746 9.146813 9.411959 10.521025 10.754050 11.261656 4.728598 4.617385 3.108653 2.502044 4.453481 3.224783 2.995217 6.015575 7.103775 0.000000 8.367799 6.065020 2.849383 4.281630 5.019035 6.117267 2.211231 2.932445 4.953041 7.136505 6.242292 6.578900 7.966370 7.209360 8.720161 1.105198 4.003965 10.150971 8.682375 10.743333 11.104619 12.130736 12.453217 12.928744 4.914258 4.681491 2.579019 3.101819 3.621459 2.132458 4.270541 6.617479 8.183829 1.787294 0.000000 7.748498 5.930742 3.475559 4.606443 4.958529 5.791446 2.184192 4.141651 4.875456 6.639844 5.942011 6.256419 7.477634 6.723591 8.111886 1.105909 5.382800 9.449252 8.211122 9.876592 10.499889 11.220695 11.774474 12.107485 5.516387 4.838177 2.515187 2.490009 4.681629 3.628928 4.444150 6.340703 7.606469 1.794602 1.782698 0.000000 7.934538 5.518337 2.769021 3.560770 4.416001 5.565766 3.994020 2.181274 4.302895 6.661194 5.762810 6.052748 7.507923 6.763969 8.281026 4.181013 1.103627 9.745655 8.285631 10.611242 10.455675 11.993039 11.856296 12.570122 3.213129 4.442923 4.616333 4.722179 3.107825 2.508778 3.518829 6.194261 7.788779 4.022576 3.890091 5.283215 0.000000 7.779325 6.280324 2.849812 2.927174 4.000452 5.664457 4.298414 2.211321 4.374392 6.458146 5.099302 6.487712 7.866084 6.238331 8.377928 5.043671 1.105386 9.795301 8.872121 10.536665 10.585161 11.898447 11.941048 12.552042 2.124951 3.610336 4.690312 4.910440 2.573834 3.101084 3.989485 5.287111 7.141518 5.095491 4.905534 6.102906 1.786182 0.000000 9.270564 7.253954 3.474161 4.130713 5.375380 7.003414 4.629656 2.186622 5.653355 7.930982 6.573554 7.682749 9.130989 7.764394 9.783683 4.997327 1.106043 11.239738 10.003386 12.008426 12.018130 13.393528 13.402399 14.046819 3.619869 4.666963 4.853002 5.523789 2.517332 2.487677 5.044875 6.725968 8.700879 5.193086 4.476126 6.024262 1.796091 1.782228 0.000000 4.531620 2.416617 7.434434 7.533834 6.352323 4.033249 7.511246 8.618414 5.018826 4.777993 6.824473 2.589022 2.134233 6.167891 3.378588 7.280490 8.659377 4.133847 1.103137 5.318660 4.233763 6.320530 5.443655 6.378224 7.950021 8.393886 8.579625 6.939737 9.546003 8.842349 4.940754 7.913742 6.859957 6.282734 8.044590 7.586581 7.900246 8.687630 9.653703 0.000000 4.414431 3.177392 8.177871 8.041573 6.785036 4.392500 8.511164 9.311009 5.517200 4.904886 7.101360 3.049998 2.179205 6.297467 3.134877 8.491061 9.135048 3.599999 1.106967 4.987078 3.248093 5.842678 4.455641 5.629029 8.264180 8.927545 9.579048 7.945237 10.199883 9.693062 5.575667 8.175384 6.873580 7.518161 9.223519 8.932648 8.395085 8.971721 10.124802 1.765571 0.000000 4.135701 3.841744 8.617424 8.467578 7.104521 4.657488 8.667832 9.901984 5.924550 4.894903 7.231704 3.441703 2.186477 6.266410 2.756702 8.630155 9.989258 2.848402 1.101952 3.990773 2.692671 4.760219 3.744456 4.663045 8.889340 9.217588 9.675550 7.938532 10.737600 10.234283 6.136463 8.275275 6.699833 7.716860 9.492205 8.864320 9.325544 9.884361 11.029838 1.804191 1.791596 0.000000 2.465096 6.128625 8.620694 7.862523 6.366289 4.761401 8.536299 10.059675 6.008011 3.689645 5.578783 4.924943 3.986627 4.218660 2.707731 9.164187 10.499955 2.176799 4.894130 1.094014 3.437317 2.176832 3.916301 3.441758 8.392004 8.112867 9.198167 7.514325 10.489389 10.654607 6.881588 6.222309 3.854974 8.690269 10.211917 9.267930 10.291205 10.144412 11.601559 5.661926 5.574849 4.578902 0.000000 3.990650 5.031536 9.460855 8.984651 7.551776 5.208613 9.788132 10.697830 6.559825 5.045228 7.409190 4.331327 2.963054 6.269205 2.764627 10.049945 10.590766 2.183403 2.652999 3.441907 1.093388 3.917310 2.169737 3.436946 9.191380 9.703435 10.760027 9.051404 11.437629 11.236803 6.976572 8.367766 6.470473 9.200988 10.896433 10.435262 10.016717 10.240480 11.629229 3.731175 2.411272 2.399537 4.344501 0.000000 4.787783 8.251302 11.119503 10.328772 8.831454 7.157944 11.030326 12.551221 8.458200 6.111394 7.973810 7.113891 5.908089 6.588036 4.682161 11.618128 12.940851 3.450217 6.386123 2.171910 3.919993 1.095508 3.438467 2.180261 10.805839 10.550924 11.674967 9.997319 12.972065 13.154025 9.303811 8.526572 6.048426 11.112718 12.673315 11.670237 12.705556 12.539200 14.040631 7.264375 6.897152 5.738164 2.503972 5.012759 0.000000 5.717732 7.459981 11.772163 11.197247 9.711755 7.452861 12.014423 13.057455 8.848426 7.005571 9.339016 6.705040 5.260473 8.050003 4.706475 12.316891 13.003809 3.447982 4.872615 3.917658 2.171618 3.438756 1.095424 2.179802 11.428672 11.809123 12.930862 11.188221 13.739958 13.618414 9.363025 10.191741 7.969552 11.504129 13.218872 12.605365 12.472828 12.607008 14.052592 5.871736 4.710091 4.196620 5.011556 2.490808 4.346837 0.000000 6.030383 8.791244 12.493016 11.779652 10.253885 8.237471 12.557409 13.875269 9.636558 7.433382 9.584986 7.817208 6.395669 8.191981 5.425454 13.004182 14.044218 3.942666 6.383823 3.442125 3.443288 2.182466 2.181344 1.095561 12.131647 12.184087 13.338295 11.599860 14.422875 14.468553 10.341459 10.273568 7.816996 12.334771 14.004713 13.150947 13.659708 13.623364 15.131385 7.352721 6.572722 5.594054 4.347807 4.340511 2.514924 2.514257 0.000000 0.6064897 0.0970057 0.0902714 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= 267 268 268 268 268 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 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= 18145 NPrTT= 92379 LenC2= 14724 LenP2D= 45392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 267 267 267 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1017.37625628261 -1017.51003323788 -0.133776955273 -1017.49815978945 0.011873448429 -1016.73839935356 0.759760435886 -1016.73841465331 -0.000015299749 -1014.09263184423 2.645782809081 -1016.35005498262 -2.257423138391 -1017.66324138828 -1.313186405657 -1017.58532520306 0.077916185219 -1017.75702049562 -0.171695292561 -1017.83894044307 -0.081919947449 -1017.84451618526 -0.005575742188 -1017.84526133995 -0.000745154693 -1017.84534273188 -0.000081391930 -1017.84535102528 -0.000008293401 -1017.84535237615 -0.000001350864 -1017.84535245155 -0.000000075405 -1017.84535245723 -0.000000005679 -1017.84535245928 -0.000000002055 -1017.84535245940 -0.000000000111 -1017.84535245936 0.000000000033 -1017.84535246 21 1.014325846894e+03 -6.256625471564e+03 2.280786840785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290205. IVT= 268036 IEndB= 268036 NGot= 4160749568 MDV= 3318279172 LenX= 3318279172 LenY= 3318196935 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25660020e-01 -1.22644694e+00 3.43838417e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015046085 -0.007955284 0.002159565 -0.029774433 0.066140080 -0.011495792 0.002637656 0.003650226 -0.002725181 0.002373749 0.001518583 -0.008063422 -0.007381407 0.006395261 0.003339500 0.007371782 0.014472080 -0.001280262 0.004699155 0.011444187 0.008513259 -0.004469941 0.015318692 -0.010761001 -0.003871265 -0.002375798 -0.003789820 -0.016257296 -0.015494946 0.000548298 0.010417124 -0.008201868 0.001576479 0.029454852 -0.041241979 0.008020502 -0.028739155 0.015851575 -0.004025955 0.002571822 -0.016530325 0.001353884 0.022364132 -0.004067151 0.003074856 -0.004024825 0.004649702 0.013430997 -0.009524086 -0.002689419 -0.011017879 -0.007934233 -0.003421659 -0.000241981 0.007249915 -0.005180282 0.000587246 -0.000941898 0.001150925 0.013063015 0.001268829 -0.001925549 -0.012829130 0.004531346 0.000475053 0.010017262 0.006236383 -0.001806732 -0.008960899 0.012830201 -0.002183617 0.001571240 -0.008903278 0.003637679 -0.005012276 -0.003269763 -0.014067811 0.002543522 -0.003843300 -0.014207895 0.004719625 0.006866319 -0.002434748 -0.005892523 -0.006190964 -0.012964232 0.005914309 0.002193948 0.002906545 0.007836337 -0.000915954 0.004920859 0.001307258 -0.004193662 -0.004359571 0.000802415 0.005460825 -0.003113443 0.001004583 0.000936893 0.004086778 -0.004230307 -0.006486924 0.001171506 0.000152042 0.002447546 0.000205200 0.006436075 0.004521707 0.003769784 -0.000431011 0.001776069 -0.004156304 -0.005397019 -0.006810277 0.001141940 -0.001232482 -0.004778495 0.005013779 0.001776366 -0.003973757 0.004553747 -0.003789962 0.005950001 -0.003582376 0.001042259 -0.005080938 0.001168338 0.003103262 -0.004369996 0.000256134 -0.004187447 0.002462150 0.000260763 0.005951062 0.003518302 -0.001135266 -0.005242670 0.006549054 -0.001063162 0.000761801 0.066140080 0.010331545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1017.87348612179 -1017.87369127515 -0.000205153354 -1017.87369126650 0.000000008648 -1017.87374743797 -0.000056171478 -1017.87374676290 0.000000675071 -1017.87374776344 -0.000001000535 -1017.87374802726 -0.000000263817 -1017.87374811943 -0.000000092176 -1017.87374812236 -0.000000002924 -1017.87374812266 -0.000000000304 -1017.87374812272 -0.000000000055 -1017.87374812269 0.000000000022 -1017.87374812 12 1.012674081503e+03 -6.198091971269e+03 2.252564826157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290205. IVT= 268036 IEndB= 268036 NGot= 4160749568 MDV= 3318279172 LenX= 3318279172 LenY= 3318196935 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V V V V V V V V V V -18.832584 -18.729288 -13.985654 -9.988905 -9.980906 -9.973571 -9.933664 -9.925478 -9.923833 -9.921457 -9.919781 -9.919452 -9.919232 -9.919008 -9.918829 -9.917978 -9.917678 -9.917345 -9.916173 -9.913592 -9.905235 -9.888184 -9.879896 -9.876488 -1.016528 -0.922558 -0.836506 -0.798480 -0.787186 -0.748182 -0.718456 -0.696284 -0.690104 -0.685615 -0.682400 -0.658625 -0.634569 -0.612400 -0.588740 -0.567762 -0.557239 -0.554763 -0.546886 -0.534800 -0.504825 -0.499424 -0.481398 -0.453726 -0.445029 -0.427899 -0.427580 -0.420913 -0.418840 -0.403167 -0.400177 -0.395022 -0.391176 -0.387128 -0.384274 -0.379331 -0.370455 -0.365435 -0.355435 -0.352023 -0.343762 -0.342215 -0.337259 -0.330124 -0.328846 -0.324915 -0.322260 -0.314722 -0.312031 -0.310614 -0.305374 -0.304310 -0.293922 -0.292015 -0.283272 -0.256637 -0.237827 -0.233538 -0.221513 -0.201863 -0.189486 -0.160862 -0.094597 -0.062012 -0.048192 -0.039540 -0.021376 0.036249 0.054407 0.082284 0.085544 0.087752 0.092440 0.096513 0.103202 0.107431 0.114195 0.119015 0.122121 0.124226 0.126451 0.130676 0.132214 0.139682 0.145498 0.149795 0.152685 0.153756 0.158192 0.167337 0.168037 0.175401 0.176703 0.179399 0.184326 0.189421 0.190287 0.194142 0.196788 0.205152 0.209412 0.210482 0.213218 0.216132 0.225727 0.231845 0.237297 0.240537 0.242623 0.251349 0.261442 0.263863 0.270546 0.274867 0.279159 0.282387 0.283643 0.288536 0.296803 0.300316 0.306011 0.309196 0.312833 0.316439 0.325631 0.328310 0.333556 0.337057 0.341741 0.346987 0.348259 0.354553 0.357797 0.360901 0.365295 0.370813 0.377436 0.383904 0.385704 0.389810 0.394790 0.397417 0.401222 0.406085 0.409139 0.414037 0.419553 0.423865 0.429618 0.436011 0.444673 0.448822 0.459734 0.466510 0.476144 0.479955 0.482998 0.490919 0.501264 0.508242 0.518668 0.518963 0.539827 0.550977 0.557632 0.570763 0.575773 0.590697 0.597758 0.610007 0.613242 0.626186 0.632392 0.642587 0.655895 0.665820 0.682242 0.691935 0.703167 0.727908 0.744388 0.768223 0.776104 0.802781 0.821903 0.843583 0.858002 0.867575 0.872541 0.890453 0.893558 0.897211 0.910851 0.917120 0.928972 0.933523 0.949671 0.952885 0.970999 0.972977 0.984635 0.993102 1.005788 1.035770 1.045895 1.056048 1.061052 1.062733 1.067602 1.082638 1.089148 1.093360 1.104543 1.109960 1.119849 1.128266 1.129129 1.152584 1.157055 1.173167 1.183934 1.187704 1.203487 1.219528 1.234293 1.265635 1.285939 1.305307 1.338695 1.364236 1.372562 1.411018 1.425566 1.481831 1.488321 1.529757 1.695651 1.759885 22.269969 22.407375 22.481438 22.513923 22.531389 22.543074 22.558322 22.563632 22.590304 22.608998 22.633577 22.637456 22.650222 22.661556 22.669639 22.675894 22.698354 22.737509 22.755593 22.768285 22.798101 31.545921 41.527328 41.578222 29.114856 29.117553 22.049514 15.954966 15.954016 15.954752 15.953650 15.957013 15.953725 15.951352 15.954299 15.954255 15.955888 15.954227 15.954833 15.955665 15.954909 15.955271 15.959046 15.959093 15.952641 15.955600 15.957110 15.957069 2.548808 2.584163 1.704324 1.536370 1.561365 1.686894 1.663101 1.614451 1.594220 1.622997 1.394640 1.569482 1.582344 1.497148 1.626582 1.570275 1.424639 1.460036 1.589559 1.619328 1.387220 1.525645 1.214038 1.363778 1.390535 1.251622 1.369142 1.213497 1.276625 1.316939 1.272793 1.187520 1.320894 1.322279 1.196147 1.029736 1.249369 1.202513 1.303366 1.653410 1.815969 1.347113 1.124683 1.388126 1.361375 1.380074 1.247983 1.356296 1.318999 1.350192 1.345960 1.245996 1.521410 1.602241 1.239283 1.274435 1.145576 1.344175 1.301274 1.744441 2.356819 1.685522 1.759121 1.501393 1.391096 1.577713 1.702149 1.784209 2.296232 1.226106 1.169615 1.087152 1.481143 1.230896 1.240730 1.582347 1.413574 1.569294 1.142456 1.363856 1.243570 1.068895 1.195265 1.359851 1.276268 1.509237 1.321125 1.221434 1.284473 1.195165 1.214118 1.261075 1.440706 1.298358 1.408028 1.033742 1.129802 1.261868 1.783900 1.332995 1.407142 1.106251 1.174181 1.298071 1.402534 1.369868 1.320150 1.451992 1.218731 1.296652 1.486527 1.395731 1.630182 1.387884 1.290171 1.677728 1.637462 1.573520 1.495868 1.534666 1.739585 1.553421 1.423284 1.469150 1.795042 1.590830 1.456639 1.692193 1.885322 1.621885 1.963924 1.638482 1.705473 1.725382 2.148968 1.537643 1.776483 1.902200 2.023473 1.903162 1.980507 2.131121 2.133540 1.859611 1.971356 1.836179 2.208028 2.012383 2.115918 2.023327 1.691263 1.932511 2.074170 1.873012 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6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85935 0.94557 0.90704 1.04579 1.15027 1.24776 0.21881 0.32149 0.45071 1.13253 0.85917 0.97321 0.86784 1.26107 1.11062 0.99370 0.39677 0.28520 0.36595 1.15940 0.83090 0.82858 0.76453 0.97886 1.07561 0.95329 0.15789 0.26606 0.10885 1.17430 0.81410 0.72667 0.69703 0.86422 0.84310 0.93926 0.09723 0.13843 0.21141 1.17440 0.81392 0.75507 0.41407 0.90365 0.91360 0.76470 -0.12209 -0.27345 0.19789 1.17429 0.81376 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0.85741 -0.11672 0.03437 -0.02622 1.17417 0.81430 0.72105 0.74348 0.93413 0.87900 0.92484 0.22180 0.18540 0.22592 1.17439 0.81399 0.75346 0.56115 0.93401 0.83370 0.83959 0.07360 0.17899 0.20199 1.17439 0.81398 0.75355 0.56150 0.91901 0.84269 0.84843 0.03673 0.21800 0.20698 1.17441 0.81413 0.75455 0.53244 0.91533 0.84397 0.84671 -0.00840 0.19128 0.16636 1.17441 0.81413 0.75432 0.52858 0.92305 0.83631 0.84750 0.06233 0.14462 0.15520 1.17443 0.81414 0.75668 0.53943 0.94002 0.82694 0.83089 0.14037 0.11652 0.09683 0.51301 0.26200 0.51171 0.28949 0.51255 0.30191 0.51630 0.26127 0.51296 0.30615 0.51768 0.27825 0.50471 0.18104 0.51522 0.24213 0.51145 0.23001 0.50843 0.25062 0.51259 0.28253 0.50946 0.28215 0.50846 0.25703 0.51287 0.27977 0.50939 0.28239 0.50384 0.22194 0.50753 0.25907 0.50993 0.25243 0.51378 0.22985 0.51706 0.22552 0.51564 0.25399 0.51561 0.25264 0.51548 0.25137 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.279095 -0.246063 -0.123970 -0.505743 0.458230 0.186822 -0.318345 -0.307278 -0.501742 0.175538 -0.434731 0.035007 0.124377 -0.364148 0.139499 -0.681959 -0.676163 0.300661 -0.824084 -0.364864 -0.375267 -0.230781 -0.240437 -0.236242 0.224997 0.198800 0.185537 0.222427 0.180890 0.204073 0.314254 0.242651 0.258538 0.240944 0.204871 0.208389 0.234515 0.207358 0.208218 0.274213 0.233399 0.237644 0.256370 0.257419 0.230366 0.231753 0.233152 0.00000 3.95246704e-01 -1.31254377e+00 3.94063266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0046 -3.3362 1.0016 3.6252 -109.5076 -143.7809 -141.4780 7.5917 -2.7315 -3.2569 22.0812 -12.1920 -9.8892 7.5917 -2.7315 -3.2569 123.8280 -39.7176 -21.6815 31.1424 -11.1081 -12.1122 25.6283 1.8495 5.7539 -29.7710 -12108.2301 -1750.5325 -859.0910 -92.0807 114.9012 47.8839 83.7154 132.5790 94.1904 -2540.7134 -2399.9987 -433.7231 -97.1835 55.2263 -7.7671 0 -1017.8737481 3.244E-9 2.741E-5 16.4168545,-9.0644708,-7.3523837,5.6442599,-2.0307732,-2.4214472 C01 [X(C21H23N1O2)] 0.3952467 -1.3125438 0.3940633 @ -0.000060253 -0.000074179 0.000011125 -0.000005460 0.000019263 -0.000017114 0.000040208 0.000100509 -0.000009507 0.000049714 -0.000110014 -0.000029907 0.000010257 -0.000037040 0.000023220 -0.000009279 -0.000004863 -0.000027283 0.000002999 -0.000012179 0.000052007 -0.000061448 -0.000060407 -0.000019110 0.000036540 0.000044162 0.000003863 0.000038346 0.000056374 -0.000018279 -0.000001360 0.000000339 0.000029169 -0.000015918 -0.000059879 -0.000009957 0.000027188 0.000006777 0.000085449 -0.000026029 0.000003353 0.000013811 0.000015341 0.000078755 -0.000003364 0.000029350 -0.000051428 -0.000052756 -0.000031076 0.000015058 0.000028389 0.000004962 -0.000027739 -0.000015554 -0.000013667 -0.000010747 -0.000010127 0.000030293 0.000019265 -0.000000889 -0.000036579 0.000007225 -0.000013383 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AuxInfo=1/0/N:16,17,19,7,8,24,22,23,20,21,11,14,9,4,13,5,18,6,10,12,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s3;s5s6;s1s6;s5;s2s6;s12;s10s11;s1s13;s7;s8;s15;s13;s18;s18;s20;s21;s22s23;s4;s4;s7;s7;s8;s8;s9;s11;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000027443 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:16,17,19,7,8,24,22,23,20,21,11,14,9,4,13,5,18,6,10,12,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s3;s5s6;s1s6;s5;s2s6;s12;s10s11;s1s13;s7;s8;s15;s13;s18;s18;s20;s21;s22s23;s4;s4;s7;s7;s8;s8;s9;s11;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19608.inp" -scrdir="/scratch/" chk=000027443-Freq.chk nprocshared=8 mem=21GB #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 000027443 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000243 0.000060 0.080801 0.025163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.260479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1914.9792974932 286 668 286 86 86 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 0 298.2301999999998 AuxInfo=1/0/N:16,17,19,7,8,24,22,23,20,21,11,14,9,4,13,5,18,6,10,12,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s3;s5s6;s1s6;s5;s2s6;s12;s10s11;s1s13;s7;s8;s15;s13;s18;s18;s20;s21;s22s23;s4;s4;s7;s7;s8;s8;s9;s11;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.165968 0.000000 6.520192 5.151056 0.000000 5.749992 5.310222 1.479091 0.000000 4.223660 4.316563 2.513471 1.527642 0.000000 2.460408 2.417756 4.328036 3.865887 2.460801 0.000000 6.715804 5.462687 1.489364 2.463610 3.119353 4.678249 0.000000 7.896782 6.264734 1.486661 2.469631 3.805992 5.669133 2.487750 0.000000 3.735984 2.911020 2.930043 2.556862 1.407058 1.418704 3.467789 4.252625 0.000000 1.403459 3.681978 5.142499 4.347776 2.820922 1.416616 5.412307 6.511650 2.436049 0.000000 3.681897 5.119078 3.780763 2.558135 1.425857 2.827799 4.167848 5.012104 2.438729 2.420824 0.000000 2.887781 1.278290 5.262223 5.092232 3.827377 1.483660 5.551027 6.524312 2.536025 2.508915 4.311079 0.000000 2.447007 2.414029 6.670924 6.371499 4.980373 2.521234 6.878402 7.970067 3.844266 2.846899 5.126627 1.483976 0.000000 2.396659 4.883979 4.944618 3.859318 2.468527 2.470311 5.220781 6.257631 2.835570 1.411155 1.405546 3.817683 4.255710 0.000000 1.412318 3.659189 7.160240 6.606228 5.105337 2.849804 7.341546 8.518762 4.267394 2.438625 4.858305 2.493588 1.387424 3.701445 0.000000 7.406532 5.374453 2.528561 3.806835 4.284760 5.253046 1.540110 3.162567 4.179653 6.210084 5.433993 5.759048 7.094538 6.306442 7.781050 0.000000 8.172079 6.248026 2.526240 3.152259 4.308347 5.900593 3.824773 1.540971 4.547603 6.832509 5.550768 6.614308 8.059879 6.704565 8.690135 4.313780 0.000000 2.367334 4.992448 8.610924 7.994624 6.475754 4.316009 8.747105 9.979377 5.728037 3.694806 6.047044 3.916114 2.585320 4.752705 1.483038 9.187355 10.148045 0.000000 3.856434 2.825915 7.740554 7.629084 6.324888 3.883618 7.904622 8.970242 5.072237 4.357845 6.599209 2.538273 1.513360 5.767031 2.558531 7.871738 8.976448 3.151990 0.000000 2.764969 6.103961 9.173484 8.456903 6.933802 5.061516 9.178351 10.590459 6.410629 4.138713 6.259025 4.952432 3.768392 4.883608 2.511361 9.721633 10.906795 1.423371 4.429598 0.000000 3.628913 5.497851 9.621494 9.060040 7.569806 5.296523 9.848263 10.930477 6.701560 4.874294 7.248041 4.618531 3.179883 5.995524 2.537292 10.191573 10.950626 1.421777 3.159993 2.447940 0.000000 4.138303 7.378038 10.579433 9.837273 8.316581 6.457200 10.570463 11.994543 7.813168 5.521589 7.579349 6.273450 4.989832 6.185662 3.810039 11.101675 12.294211 2.460783 5.393528 1.409530 2.824491 0.000000 4.757666 6.887465 10.970261 10.359573 8.852953 6.643159 11.157470 12.295888 8.053657 6.091289 8.412758 6.014928 4.563690 7.094277 3.827409 11.516717 12.333258 2.459458 4.414760 2.822343 1.410907 2.444089 0.000000 4.969304 7.721604 11.409934 10.716050 9.189751 7.145315 11.489672 12.789594 8.547141 6.369447 8.565835 6.728547 5.317900 7.183877 4.329909 11.935657 12.958440 2.847108 5.392533 2.449147 2.450623 1.414816 1.413873 0.000000 6.158940 5.655259 2.100502 1.107283 2.149445 4.305252 3.393134 2.536172 3.041289 4.788452 3.050804 5.478964 6.752533 4.302887 6.996255 4.615000 2.692843 8.370508 7.991113 8.911755 9.342335 10.270851 10.645593 11.073279 0.000000 6.198031 6.269420 2.167504 1.121364 2.168773 4.611974 2.695482 2.918244 3.433592 4.830162 2.657342 5.939072 7.126300 4.052047 7.202549 4.208559 3.839149 8.520385 8.450234 8.815907 9.675077 10.165570 10.917813 11.146430 1.778988 0.000000 7.492841 6.565331 2.162909 2.900808 3.793634 5.615068 1.120373 2.705161 4.413125 6.185507 4.628914 6.587238 7.872775 5.783271 8.232406 2.193029 4.216650 9.600168 8.948139 9.920291 10.760716 11.293472 12.038448 12.286680 3.781189 2.707514 0.000000 5.825294 5.058947 2.101705 2.518423 2.640472 3.995622 1.105587 3.402887 2.983056 4.576597 3.480601 4.945471 6.158199 4.382691 6.500947 2.160238 4.616316 7.857745 7.255787 8.198839 9.022349 9.577207 10.291211 10.545382 3.593954 2.688233 1.784749 0.000000 8.397078 7.207040 2.163105 2.681545 4.184476 6.332957 2.934153 1.120706 4.925197 6.994149 5.173550 7.338596 8.741741 6.520870 9.158916 3.851586 2.191612 10.587499 9.835609 11.093565 11.603912 12.484210 12.939435 13.350497 2.679824 2.706737 2.733128 3.797660 0.000000 8.556064 6.557345 2.102330 3.387307 4.605040 6.257911 2.547567 1.104364 4.876749 7.198497 5.851989 6.964951 8.428971 7.046119 9.081557 2.702442 2.160390 10.552763 9.314911 11.182148 11.490599 12.591459 12.866740 13.378802 3.607104 3.782566 2.696571 3.616971 1.780944 0.000000 4.623599 2.604578 2.608247 2.769095 2.172188 2.170021 3.233217 3.784908 1.094354 3.425051 3.435954 2.745132 4.208754 3.929847 4.916851 3.625118 3.963923 6.399786 5.197404 7.207103 7.250034 8.602753 8.639522 9.246054 3.171476 3.790223 4.289760 3.034341 4.647903 4.261422 0.000000 4.559464 6.196829 4.104107 2.752240 2.184046 3.924786 4.457101 5.164250 3.430925 3.415960 1.097015 5.408011 6.190813 2.165234 5.825054 5.874343 5.792204 6.917928 7.674983 6.982918 8.147268 8.239707 9.244796 9.294189 3.167645 2.415178 4.663144 3.856175 5.085313 6.049163 4.341649 0.000000 2.599448 5.827068 5.914942 4.747481 3.469419 3.452068 6.127559 7.194152 3.929182 2.170034 2.190841 4.678579 4.848823 1.093807 4.010150 7.263569 7.666058 4.765815 6.341432 4.612363 6.041315 5.788096 6.977348 6.877872 5.149996 4.760774 6.580253 5.250636 7.354265 8.006031 5.023385 2.521668 0.000000 6.878843 4.402700 2.775873 3.986173 4.168312 4.647956 2.180759 3.571447 3.705195 5.758414 5.390485 4.926665 6.267458 6.091702 7.085403 1.103706 4.414931 8.497948 6.929746 9.146813 9.411960 10.521025 10.754051 11.261656 4.728598 4.617386 3.108653 2.502045 4.453481 3.224783 2.995217 6.015575 7.103775 0.000000 8.367799 6.065020 2.849384 4.281631 5.019035 6.117267 2.211231 2.932446 4.953042 7.136505 6.242292 6.578900 7.966370 7.209360 8.720161 1.105198 4.003965 10.150971 8.682375 10.743333 11.104619 12.130735 12.453217 12.928745 4.914258 4.681491 2.579020 3.101820 3.621459 2.132459 4.270541 6.617479 8.183829 1.787294 0.000000 7.748498 5.930742 3.475560 4.606443 4.958529 5.791446 2.184192 4.141651 4.875456 6.639844 5.942011 6.256419 7.477634 6.723591 8.111886 1.105909 5.382799 9.449252 8.211122 9.876592 10.499889 11.220694 11.774474 12.107485 5.516387 4.838177 2.515187 2.490009 4.681629 3.628928 4.444150 6.340703 7.606469 1.794603 1.782697 0.000000 7.934538 5.518336 2.769021 3.560770 4.416001 5.565766 3.994019 2.181274 4.302895 6.661194 5.762810 6.052747 7.507922 6.763969 8.281025 4.181013 1.103628 9.745655 8.285630 10.611242 10.455675 11.993038 11.856295 12.570122 3.213129 4.442923 4.616333 4.722178 3.107825 2.508777 3.518829 6.194261 7.788779 4.022576 3.890091 5.283215 0.000000 7.779326 6.280324 2.849812 2.927175 4.000453 5.664457 4.298414 2.211322 4.374392 6.458146 5.099302 6.487712 7.866084 6.238331 8.377928 5.043671 1.105386 9.795301 8.872120 10.536666 10.585161 11.898447 11.941049 12.552042 2.124952 3.610336 4.690312 4.910440 2.573835 3.101084 3.989485 5.287111 7.141518 5.095491 4.905535 6.102906 1.786182 0.000000 9.270564 7.253954 3.474161 4.130713 5.375379 7.003414 4.629656 2.186622 5.653356 7.930982 6.573554 7.682749 9.130989 7.764394 9.783683 4.997327 1.106044 11.239738 10.003385 12.008426 12.018130 13.393528 13.402399 14.046819 3.619869 4.666963 4.853002 5.523789 2.517332 2.487677 5.044875 6.725967 8.700879 5.193086 4.476127 6.024262 1.796091 1.782228 0.000000 4.531620 2.416617 7.434434 7.533834 6.352323 4.033248 7.511246 8.618414 5.018826 4.777993 6.824473 2.589022 2.134234 6.167891 3.378588 7.280490 8.659377 4.133847 1.103137 5.318659 4.233763 6.320529 5.443655 6.378225 7.950021 8.393885 8.579625 6.939736 9.546003 8.842350 4.940754 7.913742 6.859957 6.282734 8.044590 7.586581 7.900245 8.687631 9.653703 0.000000 4.414431 3.177392 8.177871 8.041574 6.785036 4.392500 8.511164 9.311010 5.517199 4.904886 7.101360 3.049998 2.179206 6.297467 3.134877 8.491061 9.135048 3.599998 1.106966 4.987078 3.248093 5.842677 4.455641 5.629029 8.264181 8.927545 9.579049 7.945237 10.199883 9.693063 5.575668 8.175384 6.873580 7.518162 9.223520 8.932648 8.395085 8.971721 10.124803 1.765572 0.000000 4.135701 3.841744 8.617424 8.467578 7.104521 4.657488 8.667833 9.901984 5.924550 4.894903 7.231704 3.441703 2.186477 6.266410 2.756701 8.630156 9.989258 2.848402 1.101953 3.990773 2.692671 4.760218 3.744456 4.663045 8.889340 9.217588 9.675551 7.938531 10.737600 10.234283 6.136464 8.275275 6.699833 7.716860 9.492205 8.864321 9.325544 9.884362 11.029838 1.804191 1.791596 0.000000 2.465097 6.128625 8.620694 7.862523 6.366290 4.761402 8.536299 10.059676 6.008011 3.689645 5.578783 4.924944 3.986627 4.218661 2.707731 9.164188 10.499954 2.176800 4.894131 1.094014 3.437318 2.176832 3.916302 3.441758 8.392004 8.112866 9.198167 7.514325 10.489389 10.654607 6.881588 6.222309 3.854974 8.690270 10.211917 9.267930 10.291205 10.144413 11.601559 5.661927 5.574850 4.578902 0.000000 3.990651 5.031536 9.460854 8.984651 7.551777 5.208613 9.788132 10.697831 6.559825 5.045228 7.409190 4.331327 2.963054 6.269206 2.764627 10.049945 10.590766 2.183403 2.652999 3.441907 1.093388 3.917310 2.169737 3.436946 9.191380 9.703435 10.760027 9.051404 11.437629 11.236804 6.976572 8.367766 6.470473 9.200989 10.896433 10.435262 10.016717 10.240481 11.629230 3.731175 2.411272 2.399536 4.344502 0.000000 4.787782 8.251302 11.119503 10.328772 8.831455 7.157944 11.030326 12.551221 8.458200 6.111393 7.973810 7.113891 5.908089 6.588036 4.682161 11.618129 12.940850 3.450217 6.386123 2.171910 3.919993 1.095508 3.438466 2.180261 10.805839 10.550924 11.674967 9.997318 12.972065 13.154025 9.303811 8.526573 6.048426 11.112718 12.673315 11.670237 12.705556 12.539200 14.040631 7.264374 6.897151 5.738164 2.503972 5.012759 0.000000 5.717731 7.459981 11.772162 11.197247 9.711754 7.452861 12.014422 13.057455 8.848425 7.005571 9.339016 6.705040 5.260473 8.050003 4.706474 12.316891 13.003808 3.447981 4.872615 3.917658 2.171618 3.438756 1.095423 2.179802 11.428671 11.809122 12.930862 11.188220 13.739958 13.618414 9.363024 10.191741 7.969552 11.504128 13.218871 12.605364 12.472827 12.607007 14.052591 5.871735 4.710090 4.196619 5.011556 2.490808 4.346836 0.000000 6.030384 8.791245 12.493016 11.779652 10.253886 8.237472 12.557409 13.875269 9.636558 7.433382 9.584987 7.817208 6.395669 8.191982 5.425455 13.004182 14.044218 3.942666 6.383824 3.442125 3.443288 2.182467 2.181344 1.095561 12.131647 12.184086 13.338295 11.599860 14.422875 14.468553 10.341459 10.273569 7.816996 12.334771 14.004714 13.150947 13.659708 13.623364 15.131385 7.352721 6.572722 5.594054 4.347808 4.340511 2.514925 2.514256 0.000000 C21H23NO2 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 0 298.2301999999998 AuxInfo=1/0/N:16,17,19,7,8,24,22,23,20,21,11,14,9,4,13,5,18,6,10,12,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3CCC3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s3;s5s6;s1s6;s5;s2s6;s12;s10s11;s1s13;s7;s8;s15;s13;s18;s18;s20;s21;s22s23;s4;s4;s7;s7;s8;s8;s9;s11;s14;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6064897 0.0970057 0.0902714 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= 18145 NPrTT= 92379 LenC2= 14724 LenP2D= 45392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 268 268 268 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1017.42858575207 -1017.45223143545 -0.023645683387 -1017.24789316531 0.204338270145 -1017.53072045028 -0.282827284968 -1017.78924814069 -0.258527690416 -1017.84435367737 -0.055105536676 -1017.86944523232 -0.025091554952 -1017.87304476363 -0.003599531311 -1017.87371508955 -0.000670325921 -1017.87376230833 -0.000047218779 -1017.87376777089 -0.000005462558 -1017.87370975332 0.000058017575 -1017.87370871779 0.000001035528 -1017.87371020217 -0.000001484383 -1017.87371030821 -0.000000106040 -1017.87371038769 -0.000000079476 -1017.87371039105 -0.000000003366 -1017.87371039119 -0.000000000137 -1017.87371039128 -0.000000000090 -1017.87371039125 0.000000000029 -1017.87371039 20 1.012674147568e+03 -6.198092259096e+03 2.252565103644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290681. IVT= 268512 IEndB= 268512 NGot= 2818572288 MDV= 1976101416 LenX= 1976101416 LenY= 1976019179 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= 41041 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= 2818571528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036084. 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= 41041 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= 1.72D-14 1.00D-09 XBig12= 7.73D+02 1.48D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.22D+02 2.26D+00. 141 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 6.26D-01 6.65D-02. 141 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 3.68D-04 1.20D-03. 86 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.88D-08 1.75D-05. 10 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 4.90D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.91D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 662 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.217 -5.738 241.689 6.842 -13.200 148.859 625.552 -61.696 560.531 11.096 -44.714 242.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3743.300S 2017-04-30T04:18:53.000+02:00 -18.83258 -18.72928 -13.98567 -9.98890 -9.98090 -9.97356 -9.93367 -9.92548 -9.92382 -9.92145 -9.91978 -9.91944 -9.91924 -9.91900 -9.91882 -9.91798 -9.91768 -9.91735 -9.91618 -9.91359 -9.90523 -9.88818 -9.87990 -9.87649 -1.01653 -0.92255 -0.83651 -0.79848 -0.78718 -0.74818 -0.71845 -0.69628 -0.69010 -0.68562 -0.68240 -0.65862 -0.63457 -0.61240 -0.58874 -0.56776 -0.55724 -0.55476 -0.54688 -0.53480 -0.50483 -0.49942 -0.48140 -0.45372 -0.44503 -0.42790 -0.42758 -0.42091 -0.41884 -0.40317 -0.40018 -0.39502 -0.39117 -0.38712 -0.38428 -0.37933 -0.37045 -0.36543 -0.35543 -0.35202 -0.34376 -0.34221 -0.33726 -0.33012 -0.32885 -0.32491 -0.32226 -0.31472 -0.31203 -0.31061 -0.30537 -0.30431 -0.29392 -0.29201 -0.28328 -0.25663 -0.23782 -0.23353 -0.22151 -0.20186 -0.18948 -0.16087 -0.09459 -0.06201 -0.04819 -0.03953 -0.02137 0.03626 0.05441 0.08227 0.08554 0.08775 0.09244 0.09651 0.10320 0.10743 0.11419 0.11902 0.12212 0.12423 0.12644 0.13066 0.13221 0.13968 0.14550 0.14979 0.15269 0.15376 0.15819 0.16735 0.16805 0.17541 0.17670 0.17941 0.18432 0.18942 0.19029 0.19413 0.19679 0.20515 0.20943 0.21050 0.21322 0.21614 0.22572 0.23184 0.23731 0.24053 0.24262 0.25136 0.26144 0.26386 0.27051 0.27490 0.27914 0.28237 0.28360 0.28854 0.29683 0.30034 0.30602 0.30919 0.31285 0.31645 0.32564 0.32831 0.33357 0.33707 0.34173 0.34700 0.34827 0.35455 0.35780 0.36091 0.36527 0.37077 0.37740 0.38386 0.38574 0.38982 0.39479 0.39741 0.40122 0.40610 0.40913 0.41404 0.41955 0.42387 0.42962 0.43600 0.44468 0.44882 0.45972 0.46649 0.47615 0.47996 0.48298 0.49091 0.50125 0.50826 0.51867 0.51892 0.53981 0.55102 0.55762 0.57079 0.57578 0.59069 0.59777 0.61002 0.61323 0.62619 0.63238 0.64256 0.65594 0.66586 0.68221 0.69195 0.70315 0.72794 0.74438 0.76821 0.77611 0.80279 0.82190 0.84359 0.85802 0.86758 0.87255 0.89044 0.89356 0.89721 0.91085 0.91712 0.92898 0.93354 0.94966 0.95286 0.97100 0.97297 0.98462 0.99311 1.00583 1.03581 1.04596 1.05608 1.06106 1.06274 1.06762 1.08268 1.08914 1.09339 1.10454 1.10995 1.11984 1.12828 1.12913 1.15256 1.15705 1.17318 1.18396 1.18769 1.20351 1.21953 1.23430 1.26563 1.28597 1.30530 1.33874 1.36423 1.37257 1.41100 1.42560 1.48182 1.48832 1.52977 1.69566 1.75988 22.26997 22.40738 22.48145 22.51392 22.53140 22.54307 22.55832 22.56363 22.59031 22.60900 22.63358 22.63746 22.65022 22.66155 22.66964 22.67590 22.69836 22.73752 22.75560 22.76828 22.79811 31.54591 41.52733 41.57823 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.279139 -0.246122 -0.123911 -0.505936 0.458416 0.186961 -0.318411 -0.307301 -0.501780 0.175549 -0.434865 0.035026 0.124597 -0.364221 0.139568 -0.681795 -0.676167 0.300323 -0.824182 -0.364713 -0.375232 -0.230857 -0.240421 -0.236220 0.225053 0.198802 0.185524 0.222430 0.180909 0.204047 0.314282 0.242635 0.258521 0.240922 0.204819 0.208366 0.234523 0.207381 0.208227 0.274207 0.233402 0.237667 0.256375 0.257463 0.230389 0.231738 0.233150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.279139 -0.246122 -0.123911 -0.082082 0.458416 0.186961 0.089543 0.077656 -0.187498 0.175549 -0.192230 0.035026 0.124597 -0.105699 0.139568 -0.027688 -0.026036 0.300323 -0.078906 -0.108338 -0.117769 -0.000468 -0.008682 -0.003071 0.00000 3.85556790e-01 -1.36812997e+00 1.18214122e-01 3.86217144e+02 -5.73846347e+00 2.41689476e+02 6.84162452e+00 -1.32004020e+01 1.48859357e+02 -5.2159 -4.0266 -0.0008 0.0003 0.0005 5.4040 16.1701 26.2978 39.5774 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 16.1296 26.2597 39.5190 45.9030 55.8946 74.0039 80.5996 85.3628 101.9780 130.3440 167.8590 176.8391 188.3240 190.2853 212.4113 238.0827 263.6205 265.6727 286.9855 295.2693 324.0122 339.4865 346.8053 363.0000 367.8870 406.6143 416.4981 440.2211 443.6134 476.0947 490.4775 506.9891 540.9540 569.5291 612.7628 620.7772 638.3001 656.6175 682.7501 698.8157 702.6689 750.7281 767.0950 781.6973 785.8379 797.5969 801.8943 808.6138 826.9268 856.1052 890.7731 904.5998 934.8873 948.2207 978.3979 982.6598 987.7785 991.1212 993.3287 1000.7708 1008.7380 1015.6039 1034.8900 1042.4779 1065.4107 1074.9499 1075.9979 1086.6268 1103.7612 1111.2351 1119.7927 1140.3432 1165.4796 1175.4571 1189.5600 1195.2095 1205.5159 1228.5325 1230.3250 1251.2046 1269.0906 1286.0790 1290.1570 1317.6256 1341.5758 1360.2699 1364.1402 1372.8885 1380.4420 1389.1470 1390.0302 1398.4114 1406.9355 1429.1138 1435.7865 1454.5708 1456.7515 1465.0008 1467.1160 1469.7710 1474.2568 1475.9025 1479.1200 1482.1264 1485.8066 1490.6937 1545.6838 1572.6331 1583.9984 1605.0000 1614.0592 1625.8503 2831.8492 2845.3643 2859.0196 2981.7699 2983.0318 2983.9315 3007.4666 3029.1516 3042.4359 3063.7885 3073.5413 3075.9571 3092.6440 3093.9235 3106.0835 3123.0758 3129.7787 3140.7827 3156.4823 3162.2253 3167.7380 3168.2403 3176.0074 4.5383 3.5654 3.6256 3.7525 4.2498 4.0116 1.9521 4.0498 2.3418 3.7251 4.0551 2.9318 1.5567 1.3250 1.5069 3.0224 3.0305 2.9987 2.0956 3.0115 4.3166 3.0607 3.9266 3.6790 4.0594 2.8423 4.1014 3.7532 3.2352 3.6874 3.3821 6.6430 3.9514 5.7789 6.4083 5.0773 5.9180 6.3681 6.5850 4.1340 1.7896 2.6575 3.0044 2.3306 4.9906 1.1854 1.2364 4.7578 1.4634 1.2463 3.4725 2.0534 1.4211 1.4196 1.4610 1.4109 4.1549 4.2188 2.2548 1.3363 1.7059 2.3785 1.8469 1.5094 2.4891 2.1017 1.9191 2.1549 2.2193 2.0127 2.1160 1.7796 1.8480 1.0541 1.7847 1.2154 2.3381 3.5345 2.5843 1.6550 1.2694 1.4349 1.2658 1.5268 2.6319 1.7800 1.3668 1.4924 7.2792 1.2320 1.2329 1.2463 5.6188 3.2747 2.4300 1.0941 1.1989 1.0517 2.0022 1.0570 1.1182 1.2404 1.0804 2.0027 1.0622 1.0760 8.5667 6.4001 6.1715 7.4905 6.1885 7.3010 1.0723 1.0724 1.0712 1.0399 1.0361 1.0361 1.0838 1.0877 1.0872 1.0924 1.0985 1.0972 1.1003 1.1002 1.1005 1.0897 1.0852 1.0893 1.0941 1.0913 1.0952 1.0956 1.0991 0.0007 0.0014 0.0033 0.0047 0.0078 0.0129 0.0075 0.0174 0.0143 0.0373 0.0673 0.0540 0.0325 0.0283 0.0401 0.1009 0.1241 0.1247 0.1017 0.1547 0.2670 0.2078 0.2783 0.2856 0.3237 0.2769 0.4192 0.4285 0.3751 0.4924 0.4794 1.0060 0.6813 1.1044 1.4177 1.1528 1.4206 1.6176 1.8085 1.1894 0.5206 0.8824 1.0416 0.8391 1.8158 0.4443 0.4684 1.8329 0.5896 0.5382 1.6234 0.9900 0.7318 0.7520 0.8240 0.8027 2.3885 2.4417 1.3108 0.7886 1.0228 1.4454 1.1654 0.9664 1.6647 1.4309 1.3091 1.4992 1.5930 1.4644 1.5633 1.3634 1.4789 0.8581 1.4879 1.0230 2.0020 3.1431 2.3048 1.5265 1.2046 1.3983 1.2413 1.5617 2.7909 1.9406 1.4986 1.6573 8.1728 1.4008 1.4036 1.4360 6.5530 3.9406 2.9515 1.3639 1.4991 1.3299 2.5392 1.3453 1.4319 1.5920 1.3927 2.5920 1.3815 1.4087 12.0589 9.3259 9.1233 11.3687 9.4990 11.3708 5.0665 5.1154 5.1587 5.4476 5.4320 5.4352 5.7757 5.8803 5.9292 6.0417 6.1139 6.1166 6.2005 6.2053 6.2554 6.2622 6.2630 6.3309 6.4227 6.4295 6.4748 6.4792 6.5319 0.4150 0.2239 0.3080 0.3864 0.1555 3.0588 0.2833 0.9965 0.3665 0.7489 0.5445 0.0582 1.0743 0.5328 0.1367 0.6989 4.0478 0.4076 0.7407 0.4086 0.3483 0.8583 13.1603 3.3116 2.9467 0.2633 0.5927 3.0386 4.8426 9.4365 1.7561 1.1135 11.5286 3.1165 0.4235 6.7499 10.1612 8.9027 8.7367 0.8471 55.3161 6.0453 37.4878 17.5870 6.7678 4.2740 9.9267 7.9521 46.0540 1.7399 3.8146 1.8847 3.7357 2.2997 4.9850 3.9188 5.7326 8.6284 16.2569 0.6558 15.4449 22.6908 0.9292 7.1269 24.5895 34.0791 37.2529 3.1757 19.6368 32.3070 57.8419 12.0214 15.6140 0.3892 30.5476 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