Gaussian 09 GINC-KIMIK2024 CBGUSER 000149451 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2228999999998 0 1 AuxInfo=1/0/N:24,21,18,17,19,22,23,13,7,15,11,12,9,14,8,10,20,6,5,4,16,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:42OOOC3C3CCC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5s7;s4;s9;s5;s10;s10s11;s12;s8;s2s14;s9;s11;s14s17;s3s16;s15s18;s12;s20s22;s15;s6;s7;s7;s13;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17147.inp" -scrdir="/scratch/" chk=000149451.chk nprocshared=4 mem=7GB #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 000149451 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 24 24 6 37 16 41 20 42 5 6 9 8 11 7 25 8 26 27 15 10 17 12 13 13 18 14 22 28 16 19 21 24 20 29 19 30 21 31 32 23 33 34 23 35 36 38 39 40 1.4224 0.9724 1.428 0.9723 1.4254 0.9724 1.3702 1.5127 1.4011 1.3713 1.3888 1.5537 1.0953 1.4997 1.0945 1.0955 1.3846 1.432 1.4024 1.4302 1.4317 1.4084 1.4083 1.4149 1.4774 1.0874 1.5136 1.3971 1.4028 1.4894 1.5356 1.0972 1.3897 1.0877 1.4073 1.0871 1.0873 1.4963 1.0965 1.0876 1.3397 1.0825 1.0865 1.0949 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 20 5 5 6 4 4 8 1 1 1 4 4 7 6 6 6 8 8 26 5 5 7 4 4 10 9 9 12 5 5 13 10 10 14 10 10 11 12 12 16 8 8 21 2 2 2 14 14 20 9 9 19 11 11 21 14 14 17 3 3 3 16 16 23 15 15 18 12 12 23 20 20 22 15 15 15 38 38 39 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 37 41 42 6 9 9 8 11 11 4 7 25 7 25 25 8 26 27 26 27 27 7 15 15 10 17 17 12 13 13 13 18 18 14 22 22 11 28 28 16 19 19 21 24 24 14 20 29 20 29 29 19 30 30 21 31 31 17 32 32 16 23 33 23 33 33 18 34 34 23 35 35 22 36 36 38 39 40 39 40 40 107.374 107.5118 107.5311 110.111 119.8205 130.0496 111.1664 124.4984 124.335 111.5034 109.228 109.398 103.9587 111.5963 111.0496 103.0186 112.4798 110.2206 111.6787 109.3555 109.8877 111.3588 119.4723 129.1355 119.3838 120.6839 119.9323 118.2856 117.8388 123.8734 116.1271 116.4055 127.4673 120.2577 122.3816 117.3597 122.3252 120.6773 116.9971 121.3059 119.972 118.6708 118.6699 121.2755 120.054 106.985 109.3828 107.9078 113.4952 109.2497 109.6473 121.03 121.0294 117.94 120.1314 120.4527 119.4158 120.5189 120.4063 119.0738 110.2001 107.6642 107.5969 112.7604 109.9762 108.4778 120.9839 120.4134 118.602 121.6444 119.8884 118.4468 123.0516 117.7751 119.1721 110.3704 110.3788 111.8411 109.1173 107.5006 107.5236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 37 37 37 41 41 41 42 42 42 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 11 11 4 4 8 8 1 1 1 4 4 4 25 25 25 6 6 26 26 27 27 5 5 7 7 4 4 17 17 4 4 10 10 9 9 13 13 9 9 12 12 5 5 18 18 5 5 13 13 10 10 22 22 10 10 14 14 12 12 12 19 19 19 12 12 16 16 8 8 24 24 8 8 8 21 21 21 2 2 2 14 14 14 29 29 29 9 9 30 30 11 11 31 31 3 3 16 16 33 33 12 12 35 35 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 6 6 6 16 16 16 20 20 20 5 5 5 5 6 6 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 10 10 10 10 17 17 17 17 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 14 14 14 14 22 22 22 22 16 16 16 16 16 16 19 19 19 19 21 21 21 21 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 23 4 7 25 14 20 29 16 23 33 8 11 8 11 1 7 25 1 7 25 10 17 10 17 7 15 7 15 13 18 13 18 8 26 27 8 26 27 8 26 27 5 15 5 15 5 15 21 24 21 24 12 13 12 13 19 30 19 30 14 22 14 22 11 28 11 28 10 28 10 28 21 31 21 31 16 19 16 19 23 35 23 35 2 20 29 2 20 29 17 32 17 32 18 34 18 34 38 39 40 38 39 40 3 23 33 3 23 33 3 23 33 14 32 14 32 15 34 15 34 22 36 22 36 22 36 20 36 20 36 177.0695 62.7388 -59.0037 -175.2608 61.416 -57.8107 60.6033 -176.0433 -59.3029 -2.0483 177.8248 179.3786 -0.7483 -112.3713 5.188 124.9529 66.0115 -176.4292 -56.6643 0.1694 -179.8691 -178.0801 1.8814 -2.2344 179.679 177.8923 -0.1943 0.5687 -179.4146 -179.5746 0.4421 113.1304 -7.2674 -130.2749 -5.9949 -126.3927 110.5998 -126.1302 113.472 -9.5355 5.2853 -176.8624 126.231 -55.9167 -111.9229 65.9294 -0.2296 179.4984 -177.932 1.796 179.9923 0.5059 0.0305 -179.456 -179.8445 0.4272 0.1168 -179.6115 -0.4536 179.1613 178.9994 -1.3857 -0.6852 179.0772 179.8595 -0.3781 0.17 -179.6006 -179.8488 0.3805 -0.2697 179.8538 179.7491 -0.1273 178.095 0.7365 -1.5389 -178.8973 165.6289 -12.7021 -14.7456 166.9234 -93.8205 26.921 149.6143 83.5714 -155.6871 -32.9937 -0.5901 179.0396 -178.0178 1.6119 0.3857 -179.923 -179.3457 0.3456 60.3852 -60.3192 -179.9843 -119.8905 119.405 -0.26 -156.3163 83.3528 -37.8594 84.3032 -36.0277 -157.24 -38.1705 -158.5014 80.2863 0.1634 -179.4711 179.8999 0.2654 -0.1297 -179.8265 179.748 0.0513 -98.7122 81.6924 23.0635 -156.532 145.124 -34.4714 2.9906 -177.4193 -178.6552 0.9349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13897 LenP2D= 44358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.14D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00078 0.00292 0.00509 0.01133 0.01238 0.01313 0.01341 0.01394 0.01461 0.01545 0.01626 0.01659 0.01753 0.01774 0.01783 0.01837 0.01869 0.01896 0.01987 0.02000 0.02027 0.02098 0.02106 0.02126 0.02132 0.02143 0.02188 0.02308 0.03714 0.04112 0.04303 0.04664 0.05372 0.05462 0.05908 0.06001 0.06344 0.06935 0.07118 0.07717 0.08088 0.08204 0.09244 0.13485 0.13548 0.14025 0.14964 0.15283 0.15710 0.15861 0.15987 0.15993 0.16006 0.16016 0.16044 0.16136 0.16170 0.16317 0.16550 0.17792 0.19480 0.21430 0.21988 0.22564 0.22636 0.23173 0.23675 0.24111 0.24569 0.24698 0.24881 0.25017 0.25408 0.25720 0.27045 0.29784 0.30180 0.31198 0.31727 0.32553 0.32872 0.33458 0.33850 0.34025 0.34119 0.34169 0.34190 0.34263 0.34346 0.34997 0.35085 0.35112 0.35151 0.35177 0.35201 0.35384 0.35682 0.36162 0.37411 0.38608 0.39449 0.40391 0.40916 0.41328 0.41792 0.42127 0.43077 0.44273 0.44488 0.45177 0.45841 0.46378 0.46653 0.47887 0.49097 0.52650 0.52876 0.52981 0.54702 RFO step: Lambda=-1.67298930D-08. 1 2 0.00063209 0.00000091 0.00000093 0.00000029 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 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 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.79781 1.87421 2.80950 1.87806 2.80685 1.87777 2.65457 2.87812 2.67905 2.70732 2.70982 2.98446 2.10223 2.88750 2.09290 2.09010 2.63199 2.78000 2.71432 2.75650 2.69493 2.67614 2.72579 2.66002 2.78349 2.06782 2.86362 2.70165 2.74715 2.86713 2.93422 2.10682 2.62584 2.06653 2.63661 2.07180 2.07151 2.84531 2.10795 2.07473 2.57505 2.06763 2.06896 2.09212 2.08456 2.09160 1.89342 1.89532 1.89627 1.90455 2.09656 2.28109 1.97233 2.14955 2.16130 1.91493 1.97565 1.89490 1.82626 1.92766 1.92398 1.83463 1.89478 1.95295 1.93656 1.96356 1.88094 1.88238 2.08892 2.31182 2.06257 2.13319 2.08742 2.06293 2.09048 2.12977 2.04386 2.02010 2.21919 2.09101 2.12462 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0.00002 0.00001 0.00005 0.00029 0.00039 0.00045 0.00030 0.00040 0.00047 0.00037 0.00047 0.00053 -0.00025 -0.00007 -0.00030 -0.00012 -0.00035 -0.00017 0.00012 0.00015 -0.00008 -0.00005 0.00005 0.00010 -0.00005 0.00000 -0.00003 -0.00007 0.00007 0.00003 -0.00001 0.00015 -0.00006 0.00010 -0.00014 0.00005 -0.00009 0.00010 0.00010 -0.00009 0.00006 -0.00013 -0.00004 -0.00006 0.00000 -0.00002 0.00005 0.00005 -0.00010 -0.00010 -0.00009 -0.00006 0.00006 0.00010 0.00002 0.00004 0.00000 0.00002 0.00004 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00012 -0.00002 -0.00015 -0.00004 -0.00063 -0.00029 -0.00068 -0.00060 -0.00026 -0.00065 0.00012 0.00007 0.00011 0.00010 0.00006 0.00010 0.00014 0.00009 0.00014 -0.00003 -0.00003 0.00001 0.00001 0.00008 -0.00003 0.00010 -0.00001 -0.00014 -0.00014 -0.00009 -0.00009 -0.00014 -0.00014 0.00004 0.00004 0.00000 0.00000 -0.00006 -0.00001 -0.00006 0.00000 -0.00004 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00004 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0.00001 0.00006 -0.00012 -0.00006 -0.00005 -0.00007 -0.00004 0.00009 0.00007 0.00011 -0.00001 0.00008 -0.00017 -0.00008 0.00006 -0.00011 0.00001 -0.00016 0.00004 0.00007 0.00010 0.00013 0.00007 0.00014 0.00022 0.00010 0.00017 0.00025 0.00013 0.00020 0.00028 -0.00010 0.00010 -0.00010 0.00011 -0.00016 0.00004 0.00013 0.00018 -0.00010 -0.00004 0.00007 0.00011 -0.00001 0.00002 -0.00006 -0.00007 0.00004 0.00002 -0.00002 0.00011 -0.00005 0.00008 -0.00013 0.00003 -0.00010 0.00007 0.00005 -0.00011 0.00002 -0.00014 -0.00007 -0.00007 -0.00004 -0.00004 0.00004 0.00003 -0.00009 -0.00009 -0.00007 -0.00004 0.00005 0.00009 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00008 0.00000 -0.00013 -0.00005 0.00293 0.00321 0.00274 0.00298 0.00326 0.00280 0.00014 0.00010 0.00013 0.00013 0.00008 0.00011 0.00015 0.00011 0.00014 -0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00004 -0.00003 -0.00016 -0.00015 -0.00011 -0.00010 -0.00016 -0.00015 0.00005 0.00004 0.00001 0.00000 2.79775 1.87420 2.80944 1.87806 2.80681 1.87777 2.65453 2.87814 2.67907 2.70733 2.70982 2.98447 2.10223 2.88747 2.09292 2.09008 2.63195 2.77999 2.71430 2.75642 2.69496 2.67611 2.72584 2.66005 2.78348 2.06783 2.86363 2.70163 2.74720 2.86708 2.93425 2.10683 2.62586 2.06653 2.63657 2.07180 2.07151 2.84531 2.10796 2.07474 2.57505 2.06764 2.06896 2.09216 2.08454 2.09163 1.89341 1.89535 1.89629 1.90457 2.09653 2.28108 1.97232 2.14958 2.16128 1.91492 1.97566 1.89492 1.82622 1.92763 1.92404 1.83465 1.89481 1.95294 1.93648 1.96368 1.88087 1.88238 2.08895 2.31180 2.06257 2.13319 2.08741 2.06295 2.09048 2.12975 2.04386 2.02010 2.21919 2.09103 2.12460 2.06753 2.12324 2.09702 2.06292 2.10384 2.11014 2.06808 2.04467 2.15247 2.08602 1.84176 1.93132 1.90406 2.00413 1.90356 1.87744 2.10124 2.06518 2.11628 2.09603 2.09025 2.09689 2.11341 2.07028 2.09946 1.94944 1.85278 1.90510 1.97178 1.87270 1.91156 2.15533 2.05042 2.07744 2.14572 2.07390 2.06344 2.11889 2.05001 2.11295 1.94021 1.95179 1.94250 1.87869 1.86494 1.88192 -3.04180 1.20877 -0.93367 -3.03746 1.06785 -0.99437 1.12782 -2.99907 -0.94016 0.04543 -3.09226 -3.13928 0.00621 -2.20757 -0.08284 1.98738 0.98322 3.10795 -1.10502 -0.01445 3.12376 3.07340 -0.07158 0.01457 -3.13733 -3.13096 0.00033 0.00202 3.13505 -3.13524 -0.00221 2.17232 0.09919 -1.97440 0.08799 -1.98514 2.22446 -1.98467 2.22539 0.15180 -0.06501 3.08871 1.97993 -1.14953 -2.19452 0.95920 0.00367 -3.13039 3.13197 -0.00209 -3.12451 0.01500 0.02037 -3.12331 3.12729 -0.04741 -0.01773 3.09076 -0.00789 3.14094 3.13583 0.00148 -0.00713 3.13041 3.13229 -0.01335 -0.00138 -3.13900 -3.13329 0.01227 -0.00009 -3.13794 3.13194 -0.00592 3.08239 -0.00750 -0.06620 3.12708 2.96140 -0.16282 -0.17305 2.98592 -1.67782 0.45385 2.56194 1.41330 -2.73821 -0.63012 0.01076 -3.13935 -3.08017 0.05290 -0.00612 3.13850 3.12824 -0.01033 2.05688 -0.04349 -2.14958 -1.07701 3.10580 0.99971 -2.71171 1.48406 -0.62451 1.48904 -0.59837 -2.70694 -0.63332 -2.72073 1.45388 0.00218 -3.13075 -3.10532 0.04493 0.00431 -3.14036 -3.14104 -0.00252 -1.73926 1.34726 0.40297 -2.79370 2.48930 -0.70737 -0.01567 -3.10021 3.10864 0.02411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.006100 0.000632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.891218e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 24 24 6 37 16 41 20 42 5 6 9 8 11 7 25 8 26 27 15 10 17 12 13 13 18 14 22 28 16 19 21 24 20 29 19 30 21 31 32 23 33 34 23 35 36 38 39 40 1.4805 0.9918 1.4867 0.9938 1.4853 0.9937 1.4047 1.523 1.4177 1.4327 1.434 1.5793 1.1125 1.528 1.1075 1.106 1.3928 1.4711 1.4364 1.4587 1.4261 1.4162 1.4424 1.4076 1.473 1.0942 1.5154 1.4297 1.4537 1.5172 1.5527 1.1149 1.3895 1.0936 1.3952 1.0964 1.0962 1.5057 1.1155 1.0979 1.3627 1.0941 1.0948 1.1071 1.1031 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 16 20 5 5 6 4 4 8 1 1 1 4 4 7 6 6 6 8 8 26 5 5 7 4 4 10 9 9 12 5 5 13 10 10 14 10 10 11 12 12 16 8 8 21 2 2 2 14 14 20 9 9 19 11 11 21 14 14 17 3 3 3 16 16 23 15 15 18 12 12 23 20 20 22 15 15 15 38 38 39 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 37 41 42 6 9 9 8 11 11 4 7 25 7 25 25 8 26 27 26 27 27 7 15 15 10 17 17 12 13 13 13 18 18 14 22 22 11 28 28 16 19 19 21 24 24 14 20 29 20 29 29 19 30 30 21 31 31 17 32 32 16 23 33 23 33 33 18 34 34 23 35 35 22 36 36 38 39 40 39 40 40 108.4852 108.5939 108.6485 109.1225 120.1238 130.6966 113.006 123.1603 123.8333 109.7174 113.1966 108.57 104.6367 110.447 110.2357 105.1168 108.5629 111.8958 110.9566 112.504 107.77 107.8526 119.6865 132.4576 118.1765 122.2228 119.6004 118.1974 119.7757 122.0269 117.1046 115.7431 127.1501 119.8063 121.7317 118.4608 121.6535 120.1515 118.1946 120.5411 120.9029 118.4916 117.1507 123.3201 119.5279 105.5252 110.6551 109.0935 114.8279 109.0663 107.571 120.3922 118.3259 121.2541 120.0939 119.7641 120.1416 121.0893 118.6184 120.2905 111.6936 106.1551 109.1544 112.9744 107.3001 109.525 123.4917 117.4815 119.0265 122.9408 118.8268 118.2252 121.4017 117.4574 121.0641 111.1783 111.8241 111.2891 107.6497 106.8589 107.8124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 37 37 37 41 41 41 42 42 42 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 11 11 4 4 8 8 1 1 1 4 4 4 25 25 25 6 6 26 26 27 27 5 5 7 7 4 4 17 17 4 4 10 10 9 9 13 13 9 9 12 12 5 5 18 18 5 5 13 13 10 10 22 22 10 10 14 14 12 12 12 19 19 19 12 12 16 16 8 8 24 24 8 8 8 21 21 21 2 2 2 14 14 14 29 29 29 9 9 30 30 11 11 31 31 3 3 16 16 33 33 12 12 35 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 6 6 6 16 16 16 20 20 20 5 5 5 5 6 6 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 10 10 10 10 17 17 17 17 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 14 14 14 14 22 22 22 22 16 16 16 16 16 16 19 19 19 19 21 21 21 21 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 4 7 25 14 20 29 16 23 33 8 11 8 11 1 7 25 1 7 25 10 17 10 17 7 15 7 15 13 18 13 18 8 26 27 8 26 27 8 26 27 5 15 5 15 5 15 21 24 21 24 12 13 12 13 19 30 19 30 14 22 14 22 11 28 11 28 10 28 10 28 21 31 21 31 16 19 16 19 23 35 23 35 2 20 29 2 20 29 17 32 17 32 18 34 18 34 38 39 40 38 39 40 3 23 33 3 23 33 3 23 33 14 32 14 32 15 34 15 34 22 36 22 36 22 36 20 36 20 -174.304 69.233 -53.5145 -174.0136 61.2045 -56.9531 64.6217 -171.834 -53.8667 2.6023 -177.1769 -179.861 0.3597 -126.4818 -4.7425 113.8705 56.3288 178.068 -63.319 -0.8274 178.9737 176.1023 -4.0966 0.8312 -179.7491 -179.3913 0.0284 0.1133 179.621 -179.642 -0.1343 124.4606 5.6753 -113.1371 5.0357 -113.7496 127.4379 -113.7205 127.4942 8.6818 -3.7192 176.9642 113.4471 -65.8695 -125.7275 54.956 0.2027 -179.3688 179.4539 -0.1176 -179.0258 0.8531 1.1678 -178.9533 179.1836 -2.7123 -1.0181 177.0861 -0.4511 179.9562 179.6728 0.0801 -0.4014 179.3574 179.4728 -0.7685 -0.082 -179.8452 -179.5256 0.7111 -0.0012 -179.7871 179.449 -0.3368 176.6061 -0.4319 -3.788 179.174 169.6799 -9.3267 -9.9181 171.0753 -96.1318 26.0027 146.7893 80.9765 -156.889 -36.1024 0.6173 -179.87 -176.4801 3.0326 -0.3466 179.8227 179.2419 -0.5888 117.6831 -2.6757 -123.3193 -61.8787 177.7625 57.1188 -155.3777 85.0251 -35.7893 85.3088 -34.2885 -155.1029 -36.2955 -155.8928 83.2929 0.1265 -179.3781 -177.9213 2.5741 0.2442 -179.9276 -179.9708 -0.1425 -99.6433 77.2006 23.0951 -160.061 142.6356 -40.5205 -0.9008 -177.6312 178.1114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:24,21,18,17,19,22,23,13,7,15,11,12,9,14,8,10,20,6,5,4,16,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:42OOOC3C3CCC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5s7;s4;s9;s5;s10;s10s11;s12;s8;s2s14;s9;s11;s14s17;s3s16;s15s18;s12;s20s22;s15;s6;s7;s7;s13;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.678596 0.000000 8.001083 3.628128 0.000000 2.426676 6.271533 6.893954 0.000000 3.313485 7.073154 7.470151 1.370244 0.000000 1.422374 7.289016 8.049446 1.512691 2.364570 0.000000 2.427511 8.582464 9.249096 2.415818 2.372325 1.553721 0.000000 3.324181 8.348953 8.786898 2.261665 1.371342 2.390215 1.499748 0.000000 3.219525 4.917044 5.587025 1.401098 2.397929 2.641743 3.798768 3.575816 0.000000 4.504555 4.488021 4.841833 2.445910 2.785734 3.905638 4.792890 4.149295 1.431975 0.000000 4.557940 6.879298 7.025628 2.441731 1.388816 3.707190 3.709768 2.440866 2.854515 2.487860 0.000000 5.545046 3.264069 3.583652 3.738472 4.215206 5.095878 6.140628 5.575853 2.457065 1.430242 3.813746 0.000000 5.014641 5.652102 5.724239 2.788390 2.373797 4.280550 4.717207 3.672458 2.452546 1.431669 1.408351 2.525431 0.000000 5.587266 2.364969 3.204888 4.223136 5.050144 5.320540 6.606504 6.339219 2.822057 2.467191 4.954151 1.414925 3.802913 0.000000 4.594395 9.389143 9.674821 3.557420 2.380350 3.756309 2.605302 1.384596 4.766777 5.063168 2.836510 6.481808 4.237780 7.414821 0.000000 6.991908 1.427997 2.429314 5.735594 6.539322 6.795887 8.111870 7.843407 4.334674 3.864066 6.334609 2.553185 5.078268 1.513633 8.889495 0.000000 3.335958 4.346995 5.328067 2.436203 3.683046 3.090694 4.542416 4.695087 1.402376 2.453828 4.256841 2.809819 3.741438 2.419688 5.985837 3.791827 0.000000 5.557444 8.119967 8.113286 3.675069 2.377379 4.708884 4.275111 2.791614 4.256468 3.821296 1.408344 5.049118 2.525862 6.279427 2.445640 7.600000 5.657607 0.000000 4.627812 3.123835 4.254664 3.710744 4.828371 4.480231 5.919271 5.962937 2.430454 2.833708 5.120298 2.434932 4.263938 1.397071 7.192866 2.504398 1.389685 6.521446 0.000000 7.946510 2.419245 1.425431 6.542039 7.115226 7.761606 8.955090 8.470404 5.176314 4.344410 6.636466 2.931600 5.269392 2.549989 9.364393 1.535600 4.941671 7.750390 3.801362 0.000000 5.564391 9.280178 9.365660 4.094917 2.732575 4.720294 3.841241 2.397654 5.028610 4.920020 2.440058 6.251013 3.779151 7.380013 1.402824 8.774221 6.380747 1.407330 7.423396 9.037140 0.000000 6.913311 3.481195 3.261970 4.992618 5.186426 6.431015 7.327573 6.552783 3.834504 2.547884 4.428412 1.477425 3.020159 2.471079 7.250668 2.880681 4.285664 5.406739 3.762495 2.494020 6.749551 0.000000 7.901227 3.160363 2.359051 6.164773 6.465970 7.544454 8.543657 7.835701 4.910477 3.756174 5.743358 2.460555 4.336759 2.849538 8.562170 2.524840 5.084874 6.701698 4.243158 1.496290 8.055183 1.339672 0.000000 5.281547 10.775454 11.108418 4.763505 3.756159 4.567078 3.106595 2.505361 6.074640 6.506583 4.325860 7.933021 5.726675 8.803353 1.489445 10.295203 7.190090 3.805781 8.468245 10.822829 2.505834 8.737160 10.047677 0.000000 2.063386 7.131896 8.351051 2.169662 3.145098 1.095258 2.199108 3.187833 2.987377 4.324470 4.427552 5.375290 4.871153 5.412508 4.513104 6.819798 3.094620 5.466814 4.429526 7.940446 5.493856 6.759822 7.826609 5.227526 0.000000 2.467510 9.415362 9.818294 3.225191 3.158813 2.216419 1.094529 2.158702 4.571293 5.579318 4.432926 6.912843 5.481938 7.342649 2.946305 8.840619 5.230271 4.861779 6.605653 9.656810 4.257699 8.101666 9.286846 3.078020 2.913302 0.000000 3.226363 8.948945 9.973920 3.090514 3.043945 2.188804 1.095526 2.130376 4.406211 5.400540 4.306079 6.721919 5.321581 7.155294 2.967483 8.638001 5.070785 4.774628 6.432581 9.556899 4.231474 7.901859 9.136023 3.193670 2.332005 1.792756 0.000000 6.069889 5.805889 5.618039 3.875334 3.350797 5.363056 5.721040 4.560633 3.449093 2.195621 2.134558 2.795047 1.087420 4.198784 4.897281 5.253553 4.640057 2.762711 4.937454 5.145520 4.154619 2.714280 3.976070 6.372028 5.948476 6.460591 6.301981 0.000000 7.074453 2.050965 2.535352 6.175225 7.113054 7.069557 8.478814 8.362300 4.802473 4.577460 7.054924 3.392621 5.872185 2.142402 9.484956 1.097167 4.000554 8.365238 2.631704 2.166750 9.477967 3.866748 3.433903 10.846999 7.059048 9.127811 9.035678 6.138544 0.000000 2.822263 5.106903 6.201888 2.691919 4.055980 2.764771 4.311165 4.810103 2.173084 3.448386 4.901520 3.897017 4.623360 3.389762 6.174838 4.632672 1.087688 6.256911 2.128556 5.881909 6.786152 5.372038 6.137142 7.220190 2.548962 4.904384 4.769284 5.592102 4.662278 0.000000 6.552843 8.312698 8.125839 4.594366 3.376037 5.735302 5.361509 3.878477 4.959508 4.242256 2.171893 5.272324 2.821817 6.609034 3.422657 7.804701 6.352286 1.087095 7.055174 7.755442 2.159898 5.328577 6.561746 4.664952 6.472840 5.935402 5.840862 2.619104 8.639991 7.059805 0.000000 5.097852 3.179340 4.526343 4.575196 5.784024 5.103581 6.615038 6.835327 3.406673 3.920847 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AuxInfo=1/0/N:24,21,18,17,19,22,23,13,7,15,11,12,9,14,8,10,20,6,5,4,16,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:42OOOC3C3CCC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5s7;s4;s9;s5;s10;s10s11;s12;s8;s2s14;s9;s11;s14s17;s3s16;s15s18;s12;s20s22;s15;s6;s7;s7;s13;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.554219 0.000000 8.218037 3.771966 0.000000 2.456246 6.285906 7.081431 0.000000 3.473834 7.104081 7.645653 1.404737 0.000000 1.480535 7.303287 8.306503 1.523036 2.386346 0.000000 2.555031 8.649295 9.468015 2.455494 2.393637 1.579306 0.000000 3.585824 8.446427 9.034004 2.366193 1.432654 2.467315 1.527999 0.000000 3.181380 4.926722 5.755243 1.417691 2.445826 2.673070 3.856934 3.693028 0.000000 4.555142 4.508484 4.965923 2.478629 2.818576 3.955589 4.854146 4.246912 1.471112 0.000000 4.760142 6.876500 7.126725 2.496638 1.433974 3.766685 3.779700 2.529122 2.900718 2.481711 0.000000 5.587985 3.286680 3.667405 3.799301 4.276823 5.180026 6.236087 5.703528 2.513924 1.458678 3.824158 0.000000 5.165173 5.648861 5.802915 2.848823 2.431507 4.347870 4.796565 3.779168 2.506316 1.426095 1.416151 2.523457 0.000000 5.561516 2.390132 3.314008 4.271776 5.104818 5.405680 6.704166 6.469559 2.854485 2.479994 4.961637 1.407621 3.795024 0.000000 4.911608 9.468524 9.887608 3.660819 2.443116 3.847622 2.673554 1.392791 4.879247 5.145089 2.920906 6.587793 4.331170 7.524359 0.000000 6.962826 1.486726 2.514385 5.784696 6.592232 6.883127 8.212010 7.971534 4.367586 3.876757 6.334042 2.538814 5.061698 1.515363 8.993105 0.000000 3.215386 4.341986 5.488462 2.498909 3.774784 3.178378 4.655794 4.863278 1.436358 2.512919 4.336629 2.870189 3.811620 2.454856 6.148832 3.819758 0.000000 5.837586 8.138395 8.220007 3.758862 2.435907 4.793183 4.359383 2.860231 4.336141 3.847303 1.442427 5.082311 2.559935 6.312492 2.509680 7.619380 5.772344 0.000000 4.525960 3.130772 4.395350 3.759308 4.897753 4.565907 6.025195 6.111845 2.452227 2.867214 5.161575 2.468276 4.292977 1.429651 7.330109 2.531233 1.389535 6.595128 0.000000 8.024039 2.499977 1.485320 6.636024 7.204774 7.897835 9.087133 8.628735 5.258251 4.394815 6.662023 2.948595 5.279274 2.585196 9.492454 1.552722 5.017788 7.786573 3.865291 0.000000 5.875307 9.286392 9.478181 4.166306 2.766140 4.799874 3.923519 2.429221 5.094488 4.934014 2.458759 6.277608 3.799978 7.410904 1.453731 8.792306 6.492404 1.395232 7.495698 9.071741 0.000000 6.971908 3.561484 3.294749 5.038359 5.223850 6.496738 7.398340 6.646340 3.882654 2.560742 4.406067 1.472959 2.989973 2.475310 7.317104 2.880912 4.341955 5.395729 3.800741 2.502383 6.729619 0.000000 8.008407 3.259437 2.391180 6.257160 6.546804 7.666199 8.662436 7.974708 5.001557 3.811254 5.757190 2.491846 4.341966 2.893594 8.667545 2.550108 5.178389 6.717790 4.320137 1.505674 8.065421 1.362657 0.000000 5.688232 10.907538 11.364162 4.926963 3.864034 4.739148 3.260721 2.561919 6.242927 6.631915 4.436463 8.082544 5.848118 8.968822 1.517222 10.453626 7.420939 3.872712 8.672219 10.993864 2.566978 8.834295 10.184280 0.000000 2.116263 7.163552 8.662144 2.177376 3.097310 1.112452 2.224212 3.175845 3.046140 4.362030 4.398627 5.465858 4.875194 5.549289 4.493003 6.959072 3.284511 5.436417 4.611463 8.104750 5.449930 6.813936 7.944677 5.299146 0.000000 2.536955 9.347860 9.856599 3.144401 3.104346 2.198736 1.107516 2.184469 4.482026 5.499716 4.425677 6.856284 5.448485 7.279730 3.075859 8.781113 5.182286 4.915266 6.547523 9.628063 4.372533 8.023739 9.254439 3.378051 2.982072 0.000000 3.260810 9.213549 10.350263 3.272872 3.200888 2.240608 1.106033 2.202678 4.630833 5.643471 4.523447 7.005691 5.572793 7.436659 3.042222 8.923517 5.341170 4.972384 6.708282 9.867829 4.377130 8.168152 9.441737 3.270129 2.381769 1.788184 0.000000 6.238912 5.782900 5.636640 3.943016 3.422212 5.438849 5.813581 4.677218 3.502272 2.190605 2.160355 2.764623 1.094243 4.162530 5.004635 5.200233 4.699238 2.810380 4.947829 5.108006 4.188945 2.645633 3.931631 6.497088 5.949596 6.445692 6.567768 0.000000 7.051990 2.130188 2.572028 6.243858 7.185002 7.194933 8.603488 8.515673 4.846444 4.599028 7.070732 3.383918 5.866424 2.154772 9.613860 1.114880 4.035567 8.402147 2.666666 2.167740 9.519349 3.857351 3.446240 11.037973 7.275321 9.078889 9.335974 6.091500 0.000000 2.568805 5.140947 6.380523 2.721957 4.119087 2.831210 4.400862 4.950279 2.179355 3.494960 4.965149 3.963214 4.681297 3.453154 6.315626 4.699308 1.093560 6.355964 2.168747 5.983607 6.884800 5.434857 6.245239 7.439518 2.808381 4.832069 5.000413 5.644260 4.742265 0.000000 6.835816 8.316441 8.190862 4.679645 3.441260 5.823750 5.454565 3.956175 5.037147 4.261636 2.202884 5.287232 2.847426 6.621975 3.495547 7.798732 6.457619 1.096352 7.114242 7.759737 2.164456 5.296135 6.545558 4.731374 6.442255 5.994370 6.054953 2.657637 8.647661 7.152452 0.000000 4.997153 3.156272 4.626257 4.655296 5.882618 5.234881 6.766931 7.021326 3.449715 3.963134 6.235890 3.446577 5.389032 2.178719 8.289642 2.703620 2.160789 7.673875 1.096195 4.170896 8.535494 4.653668 4.937014 9.580645 5.166865 7.235355 7.394958 6.024570 2.439535 2.510199 8.209163 0.000000 9.001061 2.543335 2.130198 7.605967 8.182001 8.845352 10.061402 9.608331 6.218514 5.363705 7.613502 3.905480 6.217046 3.469437 10.462203 2.164571 5.905848 8.705218 4.677673 1.115481 10.009874 3.331965 2.152678 11.967863 8.968193 10.645527 10.794853 5.977534 2.632945 6.837926 8.624484 4.829316 0.000000 6.900947 10.236920 10.329325 5.263316 3.863986 5.841395 4.838376 3.411418 6.176468 5.929293 3.450239 7.219652 4.704239 8.408721 2.189009 9.751905 7.582310 2.153739 8.559228 9.937523 1.097902 7.536639 8.846313 2.730187 6.470968 5.200965 5.182298 4.918801 10.509619 7.982441 2.478501 9.608830 10.854177 0.000000 7.317749 4.515523 4.187553 5.178579 5.067374 6.689424 7.382308 6.433833 4.243730 2.787678 4.007853 2.218310 2.658579 3.453976 6.911407 3.964028 4.990072 4.761165 4.677192 3.486799 6.141592 1.094145 2.112874 8.417098 7.058252 8.030819 8.131617 1.959072 4.951421 6.069049 4.487478 5.609007 4.213283 6.846199 0.000000 9.009297 4.087787 2.870497 7.171866 7.320580 8.621179 9.529236 8.729194 5.980705 4.696789 6.382791 3.488440 4.990081 3.987839 9.300854 3.527746 6.249459 7.175931 5.414915 2.232919 8.558866 2.143629 1.094844 10.812428 8.924173 10.122443 10.308547 4.371660 4.360614 7.323337 6.843008 6.014242 2.485244 9.245733 2.445304 0.000000 0.991787 8.282227 9.102591 3.309826 4.250405 2.026511 2.804621 4.109923 4.089577 5.496728 5.606867 6.512758 6.095048 6.405497 5.377923 7.766510 3.992833 6.603921 5.272661 8.899106 6.490600 7.917341 8.939590 5.934357 2.331635 2.636140 3.240209 7.177966 7.797993 3.175394 7.639027 5.614188 9.848339 7.473011 8.273548 9.954523 0.000000 6.220883 11.576624 11.709440 5.585346 4.486649 5.452994 3.989514 3.275842 6.861703 7.176353 4.923691 8.608531 6.321163 9.535714 2.177455 11.010761 8.056812 4.215545 9.284630 11.457614 2.893249 9.292134 10.619558 1.107102 6.140817 3.851039 4.149875 6.892111 11.569201 8.093793 4.958719 10.204249 12.463963 2.807020 8.837683 11.202620 6.480574 0.000000 5.247791 11.080220 11.689173 4.928434 4.122866 4.400742 2.828793 2.696500 6.322513 6.941021 4.987770 8.398581 6.356099 9.142204 2.182471 10.649812 7.352650 4.687820 8.674958 11.323141 3.496698 9.295833 10.635848 1.103101 4.883517 2.808176 2.623771 7.126847 11.157306 7.209623 5.636833 9.502560 12.303407 3.805905 8.989718 11.343714 5.322894 1.784113 0.000000 6.565448 11.366915 12.012761 5.624840 4.514273 5.482444 4.048546 3.307785 6.899152 7.198319 4.932652 8.626674 6.330907 9.563571 2.178634 11.022479 8.105683 4.199885 9.327171 11.542967 2.862390 9.298387 10.658814 1.106825 5.889766 4.325311 3.843648 6.892981 11.676272 8.161979 4.930860 10.251425 12.470431 2.743885 8.804711 11.238226 6.788432 1.778058 1.785740 0.000000 8.456669 0.993827 3.878047 7.266716 8.089108 8.263869 9.629610 9.436940 5.897728 5.457034 7.828847 4.169954 6.567768 3.261193 10.453177 2.034773 5.251223 9.068295 3.975664 2.684869 10.242525 4.248018 3.658572 11.897205 8.108017 10.313414 10.191514 6.625432 2.369901 5.999289 9.196351 3.821342 2.324340 11.178398 5.194607 4.317721 9.165013 12.558270 12.073375 12.352936 0.000000 8.558887 3.902209 0.993675 7.645884 8.334186 8.768437 10.015464 9.703101 6.296221 5.676931 7.929430 4.379640 6.632231 3.744143 10.630588 2.730161 5.819572 9.080825 4.623734 2.034073 10.305870 4.179679 3.257434 12.089720 9.075451 10.373117 10.885542 6.547693 2.396223 6.610780 9.107610 4.620440 2.351938 11.189493 5.126382 3.721935 9.391757 12.449181 12.351424 12.767774 3.829197 0.000000 0.5402265 0.1322552 0.1121242 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= 266 266 267 267 267 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13818 LenP2D= 43945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.22D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 266 266 266 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.92537502675 -1035.06758827451 -0.142213247756 -1035.29323237776 -0.225644103251 -1035.30558858690 -0.012356209141 -1035.30865338319 -0.003064796294 -1035.31645822658 -0.007804843392 -1035.31654006009 -0.000081833503 -1035.31657028445 -0.000030224368 -1035.31657197132 -0.000001686861 -1035.31633641688 0.000235554433 -1035.31633679073 -0.000000373849 -1035.31633674738 0.000000043348 -1035.31633707794 -0.000000330555 -1035.31633709604 -0.000000018098 -1035.31633709844 -0.000000002408 -1035.31633709861 -0.000000000169 -1035.31633709863 -0.000000000016 -1035.31633709864 -0.000000000007 -1035.31633710 18 1.032009762631e+03 -6.340337487806e+03 2.310216549931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59557198e-01 7.56051176e-01 -4.67553567e-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 8 8 8 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 -0.022178129 0.006561577 0.029003404 0.009266795 0.003760774 -0.031100238 0.006307529 -0.010673900 0.032012536 -0.017688740 0.021708687 0.003139086 -0.006381817 0.011020099 0.000188453 0.007407930 -0.009167261 -0.014787886 -0.003330646 -0.006638031 -0.011228331 0.049437555 -0.004695959 0.000375541 0.011583595 0.013010352 -0.000190218 0.012248599 -0.022838435 0.000313000 -0.024873686 -0.015859687 -0.000054038 -0.020757424 -0.004908516 -0.003546704 -0.012703407 -0.004266897 -0.000614321 -0.004483062 -0.019551796 0.002427586 0.012355001 0.014594595 0.000092077 0.011899028 -0.010024185 0.007224222 -0.018514752 0.021678453 -0.002328059 0.019933781 -0.017039370 0.000711791 0.012648838 0.015647999 0.001049963 0.007998210 -0.002823665 -0.007673381 -0.027980138 -0.023987583 0.000244413 0.019636426 0.012839327 0.000624335 -0.017098133 -0.008108572 -0.002410427 0.007970737 -0.001323852 0.000467391 -0.002293776 0.005623567 -0.010131604 0.003459755 0.005185928 0.003699411 0.007377298 0.003861959 -0.004822634 -0.004826347 -0.004260538 0.000297323 -0.003186395 0.007143169 0.011630614 0.005676147 0.002141702 0.001497670 -0.002548660 -0.005814727 0.000047666 -0.004925355 0.003851165 -0.000276157 -0.009906122 0.000818993 -0.011996484 0.004971803 -0.003061768 0.000188970 0.006320570 -0.006010349 -0.000500556 -0.005213101 -0.004613542 0.001066153 0.008624714 0.014492057 0.003532761 0.004858517 0.006090471 0.003796099 0.004847979 0.005958826 -0.004205000 0.003162559 -0.004334708 0.000106027 -0.018158691 0.000686426 -0.006314892 -0.010944984 0.013327213 0.008444436 0.049437555 0.011881128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.34579736044 -1035.34589379268 -0.000096432247 -1035.34583666003 0.000057132650 -1035.34583489043 0.000001769604 -1035.34583768398 -0.000002793552 -1035.34583752248 0.000000161502 -1035.34583775287 -0.000000230388 -1035.34583775708 -0.000000004209 -1035.34583775740 -0.000000000328 -1035.34583775741 -0.000000000004 -1035.34583775742 -0.000000000016 -1035.34583776 11 1.030251865828e+03 -6.274978649434e+03 2.278694354743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 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 -18.762483 -18.762381 -18.762285 -9.961863 -9.959088 -9.958393 -9.916787 -9.914257 -9.913494 -9.912943 -9.911274 -9.908765 -9.908568 -9.906572 -9.906096 -9.905216 -9.903681 -9.902377 -9.902327 -9.901852 -9.901132 -9.899282 -9.896269 -9.893451 -0.933585 -0.928050 -0.921218 -0.809416 -0.783018 -0.746862 -0.738375 -0.723700 -0.693717 -0.681380 -0.662150 -0.644572 -0.641742 -0.625821 -0.580674 -0.576152 -0.559777 -0.545993 -0.523348 -0.517418 -0.495369 -0.467300 -0.463594 -0.461161 -0.455811 -0.444165 -0.440077 -0.425987 -0.410441 -0.398675 -0.392603 -0.388276 -0.386695 -0.377982 -0.370126 -0.365558 -0.357552 -0.352160 -0.349110 -0.343858 -0.339160 -0.333611 -0.324914 -0.323210 -0.313960 -0.303298 -0.295930 -0.291787 -0.285623 -0.275726 -0.274655 -0.268679 -0.257863 -0.243943 -0.232751 -0.221733 -0.215238 -0.210757 -0.203824 -0.165904 -0.090338 -0.054379 -0.040369 -0.013481 0.013103 0.017773 0.040481 0.051366 0.054484 0.083571 0.092846 0.095484 0.096149 0.107789 0.110637 0.113140 0.124387 0.127677 0.130541 0.131393 0.138211 0.142947 0.150601 0.153378 0.154550 0.159339 0.165992 0.177857 0.182418 0.186348 0.192343 0.198087 0.203685 0.204873 0.216426 0.220607 0.233892 0.236630 0.236854 0.240849 0.245251 0.251640 0.262942 0.270234 0.274675 0.275211 0.286208 0.291688 0.292910 0.301998 0.304289 0.310593 0.316520 0.317717 0.323093 0.329252 0.332259 0.337365 0.341126 0.346459 0.350813 0.354997 0.363882 0.365709 0.370459 0.375661 0.380915 0.386625 0.387698 0.391870 0.398089 0.401429 0.407991 0.411359 0.416881 0.424063 0.429543 0.434371 0.441599 0.444826 0.452860 0.465877 0.474435 0.478706 0.488134 0.497804 0.504401 0.508811 0.519335 0.524295 0.528341 0.533173 0.547432 0.558584 0.563862 0.581798 0.583042 0.592379 0.610412 0.614407 0.614741 0.628627 0.633203 0.642197 0.650215 0.661744 0.677914 0.685230 0.694347 0.701717 0.709986 0.740372 0.760502 0.768364 0.781170 0.791280 0.803429 0.814026 0.822238 0.844062 0.851539 0.873057 0.882996 0.897429 0.902613 0.917389 0.930425 0.942999 0.953653 0.955484 0.975266 0.989104 0.990413 0.998460 1.016514 1.019256 1.026525 1.038907 1.056265 1.066038 1.074484 1.090056 1.095318 1.108225 1.135887 1.144064 1.153626 1.168108 1.178727 1.188791 1.202082 1.213040 1.225890 1.235647 1.287102 1.289749 1.298654 1.317617 1.326408 1.342329 1.401063 1.432463 1.449746 1.490652 1.518237 1.693980 1.699679 1.742170 22.277767 22.458676 22.510625 22.549936 22.572288 22.579660 22.596984 22.620656 22.628670 22.641257 22.652742 22.673957 22.684767 22.725039 22.729316 22.745461 22.774048 22.792551 22.814055 22.832011 22.865430 41.500269 41.504417 41.521982 29.118335 29.118453 29.118606 15.959868 15.959269 15.958169 15.953481 15.952907 15.955277 15.952876 15.952468 15.952433 15.952693 15.955985 15.950755 15.953759 15.954968 15.952831 15.954684 15.949136 15.954773 15.953616 15.953399 15.955845 2.436260 2.518827 2.595966 1.494094 1.515645 1.555201 1.535517 1.542595 1.598162 1.619896 1.618602 1.691138 1.621216 1.583839 1.545855 1.593302 1.476294 1.515715 1.495634 1.485158 1.494808 1.350267 1.540205 1.437075 1.315427 1.391976 1.447291 1.246667 1.327324 1.420269 1.384603 1.355947 1.338180 1.170339 1.354644 1.188487 1.368732 1.351008 0.976004 1.356237 1.393744 1.432946 1.573759 1.726556 1.030298 1.826737 1.564232 1.683616 1.724070 1.430686 1.847486 1.819415 1.148632 1.195842 2.210337 2.185441 2.026897 1.460931 1.281207 1.314110 1.444471 1.483431 1.484893 1.454198 1.551170 1.509648 1.380132 1.619848 1.549691 1.157290 1.449794 1.569191 1.399036 1.270294 1.508484 1.412854 1.228469 1.471693 1.516094 1.381071 1.624345 1.474599 1.638410 1.412415 1.339118 1.437446 1.491035 1.495029 1.647829 1.150157 1.371662 1.414816 1.359057 1.501041 1.412881 1.263705 1.721121 1.639065 1.647399 1.241484 1.484850 1.357614 1.472501 1.476644 1.485516 1.505954 1.620677 1.290135 1.527291 1.344624 1.386258 1.881510 1.600799 1.549263 1.811725 1.712653 1.730409 1.808698 1.643607 1.952461 2.049497 1.804507 1.676861 1.630323 1.977555 1.862969 1.994384 1.903928 1.905242 1.554427 2.154613 1.876389 1.991281 1.709232 2.205970 1.746526 2.060711 2.048142 2.056561 1.901741 1.937694 1.688260 1.923089 1.906068 1.876208 2.232542 1.974792 1.687369 2.328655 2.135865 2.641902 1.963060 2.251274 2.410377 2.048984 2.162027 2.339053 2.159132 1.944577 2.117683 2.154094 2.142048 2.755936 2.379229 2.657091 2.522170 2.463066 3.219913 2.692929 2.824759 2.667835 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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 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 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 O 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 1.13240 0.85942 0.94796 0.92295 1.24119 1.02352 1.16012 0.47479 0.25997 0.42196 1.13243 0.85936 0.95122 0.92147 1.04231 1.35005 1.02430 0.27835 0.53674 0.32998 1.13243 0.85937 0.95161 0.91947 1.20896 1.19705 1.01123 0.41098 0.41170 0.31467 1.17432 0.81362 0.75189 0.41349 0.92768 0.90129 0.77754 -0.03559 -0.06577 0.22227 1.17430 0.81356 0.75141 0.50344 0.92672 0.93369 0.77176 0.09821 0.05514 0.23411 1.17446 0.81395 0.73572 0.62999 0.87331 0.83867 0.82457 0.12083 0.14161 0.10725 1.17427 0.81410 0.72104 0.66332 0.87599 0.86758 0.93134 0.15365 0.13673 0.22656 1.17437 0.81368 0.75318 0.41775 0.92094 0.89606 0.77341 -0.01483 -0.07357 0.21043 1.17432 0.81373 0.74862 0.51169 0.92560 0.91140 0.77674 -0.13651 -0.26825 0.20641 1.17434 0.81370 0.74692 0.49183 0.91482 0.91171 0.77387 -0.10681 -0.23110 0.22424 1.17432 0.81376 0.75387 0.42037 0.93062 0.91599 0.77494 -0.24373 -0.39050 0.19910 1.17432 0.81371 0.74764 0.52108 0.91435 0.91510 0.77712 -0.09249 -0.06491 0.21334 1.17432 0.81386 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0.51847 0.24784 0.51524 0.28006 0.51411 0.21427 0.51595 0.24253 0.51644 0.25004 0.51415 0.29851 0.51595 0.26171 0.51957 0.26897 0.51540 0.25991 0.49059 0.17045 0.50745 0.25732 0.51261 0.25446 0.50793 0.26000 0.49100 0.17867 0.49121 0.17887 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 O O O 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 -0.444288 -0.426212 -0.417474 0.119263 -0.262341 -0.260350 -0.564582 0.128576 0.336259 0.286474 0.651268 0.080740 -0.753969 0.447020 0.285733 -0.358634 -0.461378 -0.501632 -0.428349 -0.215142 -0.353241 -0.279207 -0.202734 -0.826928 0.222362 0.244141 0.224332 0.233690 0.204695 0.271621 0.241516 0.233511 0.187338 0.222333 0.211462 0.224692 0.338960 0.235230 0.232929 0.232067 0.330327 0.329920 0.00000 1.94835381e-01 6.61005006e-01 -4.71208436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4952 1.6801 -1.1977 2.1219 -92.9582 -120.5297 -152.4635 -0.7306 -1.0771 0.5478 29.0256 1.4541 -30.4797 -0.7306 -1.0771 0.5478 -139.2318 14.3439 -1.6205 31.3311 59.4216 -10.2114 13.1861 5.0410 -7.7492 -24.8643 -7612.3896 -1915.8896 -457.2714 -271.6901 111.3021 119.7611 23.8524 30.5297 35.7158 -1788.8499 -1761.0486 -497.9750 97.8263 17.6358 -33.9359 0 -1035.3458378 7.499E-9 1.19E-5 21.5798217,1.0810587,-22.6608805,-0.5431906,-0.8008321,0.4072458 C01 [X(C21H18O3)] 0.1948354 0.661005 -0.4712084 @ 0.000005166 -0.000012692 -0.000010470 0.000002821 0.000007250 0.000023942 -0.000003189 -0.000002866 -0.000013145 0.000020156 -0.000014252 0.000006814 -0.000016323 0.000013286 0.000008526 0.000000745 0.000025248 0.000005917 -0.000004913 -0.000019860 -0.000009665 -0.000008771 -0.000005860 -0.000007556 -0.000010362 0.000005048 0.000003213 -0.000030139 0.000010864 -0.000003873 -0.000018358 0.000011411 -0.000007744 0.000031410 -0.000006120 -0.000005962 0.000015092 -0.000007225 0.000006692 -0.000004115 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0.000000802 -0.000004724 -0.000001795 0.000002046 0.000001752 0.000001458 300.2228999999998 AuxInfo=1/0/N:24,21,18,17,19,22,23,13,7,15,11,12,9,14,8,10,20,6,5,4,16,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:42OOOC3C3CCC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5s7;s4;s9;s5;s10;s10s11;s12;s8;s2s14;s9;s11;s14s17;s3s16;s15s18;s12;s20s22;s15;s6;s7;s7;s13;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000149451 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,21,18,17,19,22,23,13,7,15,11,12,9,14,8,10,20,6,5,4,16,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:42OOOC3C3CCC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5s7;s4;s9;s5;s10;s10s11;s12;s8;s2s14;s9;s11;s14s17;s3s16;s15s18;s12;s20s22;s15;s6;s7;s7;s13;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18924.inp" -scrdir="/scratch/" chk=000149451-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149451 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000058 0.000016 0.017418 0.004750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.974977e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1930.6866173173 276 648 276 84 84 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 42 42 42 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 0 300.2228999999998 AuxInfo=1/0/N:24,21,18,17,19,22,23,13,7,15,11,12,9,14,8,10,20,6,5,4,16,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:42OOOC3C3CCC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5s7;s4;s9;s5;s10;s10s11;s12;s8;s2s14;s9;s11;s14s17;s3s16;s15s18;s12;s20s22;s15;s6;s7;s7;s13;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.554219 0.000000 8.218036 3.771966 0.000000 2.456246 6.285906 7.081431 0.000000 3.473834 7.104080 7.645653 1.404736 0.000000 1.480535 7.303288 8.306503 1.523035 2.386346 0.000000 2.555031 8.649295 9.468015 2.455494 2.393638 1.579306 0.000000 3.585824 8.446427 9.034004 2.366192 1.432654 2.467314 1.528000 0.000000 3.181381 4.926722 5.755242 1.417692 2.445826 2.673071 3.856935 3.693028 0.000000 4.555142 4.508484 4.965923 2.478629 2.818575 3.955589 4.854146 4.246911 1.471112 0.000000 4.760142 6.876500 7.126724 2.496638 1.433973 3.766684 3.779700 2.529122 2.900718 2.481711 0.000000 5.587985 3.286680 3.667404 3.799302 4.276823 5.180026 6.236087 5.703528 2.513924 1.458679 3.824158 0.000000 5.165173 5.648861 5.802915 2.848822 2.431507 4.347870 4.796565 3.779167 2.506316 1.426095 1.416150 2.523458 0.000000 5.561516 2.390131 3.314008 4.271777 5.104818 5.405681 6.704166 6.469559 2.854485 2.479994 4.961637 1.407621 3.795024 0.000000 4.911608 9.468524 9.887608 3.660819 2.443116 3.847622 2.673554 1.392792 4.879248 5.145089 2.920907 6.587794 4.331170 7.524359 0.000000 6.962826 1.486727 2.514384 5.784697 6.592232 6.883128 8.212011 7.971534 4.367586 3.876758 6.334042 2.538814 5.061698 1.515363 8.993106 0.000000 3.215386 4.341986 5.488461 2.498909 3.774783 3.178379 4.655793 4.863277 1.436358 2.512919 4.336628 2.870189 3.811619 2.454856 6.148831 3.819758 0.000000 5.837586 8.138395 8.220008 3.758862 2.435907 4.793182 4.359383 2.860231 4.336141 3.847303 1.442427 5.082311 2.559935 6.312493 2.509680 7.619381 5.772344 0.000000 4.525960 3.130772 4.395349 3.759308 4.897753 4.565908 6.025195 6.111845 2.452226 2.867214 5.161575 2.468276 4.292977 1.429652 7.330109 2.531233 1.389535 6.595128 0.000000 8.024039 2.499978 1.485321 6.636025 7.204773 7.897836 9.087133 8.628735 5.258250 4.394815 6.662022 2.948594 5.279274 2.585196 9.492454 1.552722 5.017788 7.786573 3.865291 0.000000 5.875307 9.286391 9.478180 4.166305 2.766140 4.799873 3.923519 2.429220 5.094488 4.934014 2.458759 6.277608 3.799977 7.410904 1.453731 8.792307 6.492403 1.395231 7.495697 9.071741 0.000000 6.971909 3.561484 3.294749 5.038360 5.223850 6.496739 7.398341 6.646340 3.882654 2.560743 4.406067 1.472959 2.989974 2.475310 7.317105 2.880912 4.341956 5.395730 3.800741 2.502383 6.729620 0.000000 8.008407 3.259436 2.391180 6.257160 6.546804 7.666200 8.662436 7.974708 5.001556 3.811254 5.757190 2.491846 4.341967 2.893593 8.667545 2.550108 5.178389 6.717790 4.320137 1.505674 8.065420 1.362657 0.000000 5.688232 10.907538 11.364161 4.926963 3.864034 4.739147 3.260721 2.561919 6.242927 6.631915 4.436463 8.082544 5.848118 8.968822 1.517222 10.453626 7.420938 3.872711 8.672218 10.993864 2.566978 8.834295 10.184280 0.000000 2.116262 7.163552 8.662144 2.177376 3.097310 1.112452 2.224212 3.175845 3.046140 4.362030 4.398627 5.465858 4.875194 5.549289 4.493002 6.959073 3.284511 5.436417 4.611463 8.104750 5.449929 6.813937 7.944677 5.299145 0.000000 2.536955 9.347859 9.856599 3.144400 3.104345 2.198735 1.107515 2.184468 4.482025 5.499715 4.425677 6.856283 5.448484 7.279729 3.075858 8.781113 5.182285 4.915265 6.547522 9.628063 4.372532 8.023739 9.254438 3.378050 2.982071 0.000000 3.260809 9.213548 10.350262 3.272871 3.200888 2.240607 1.106033 2.202678 4.630833 5.643470 4.523447 7.005691 5.572793 7.436659 3.042222 8.923517 5.341169 4.972383 6.708281 9.867828 4.377130 8.168153 9.441737 3.270129 2.381768 1.788183 0.000000 6.238912 5.782900 5.636640 3.943017 3.422212 5.438849 5.813582 4.677218 3.502272 2.190605 2.160355 2.764623 1.094243 4.162530 5.004636 5.200234 4.699238 2.810381 4.947829 5.108006 4.188945 2.645634 3.931631 6.497088 5.949596 6.445691 6.567768 0.000000 7.051990 2.130188 2.572028 6.243859 7.185002 7.194934 8.603488 8.515673 4.846444 4.599028 7.070732 3.383918 5.866424 2.154772 9.613860 1.114880 4.035567 8.402148 2.666665 2.167741 9.519349 3.857352 3.446240 11.037973 7.275321 9.078889 9.335974 6.091501 0.000000 2.568805 5.140947 6.380522 2.721957 4.119087 2.831211 4.400862 4.950278 2.179355 3.494960 4.965149 3.963214 4.681297 3.453154 6.315626 4.699308 1.093560 6.355963 2.168747 5.983607 6.884799 5.434857 6.245239 7.439518 2.808381 4.832068 5.000413 5.644260 4.742265 0.000000 6.835816 8.316440 8.190861 4.679645 3.441259 5.823750 5.454566 3.956175 5.037146 4.261636 2.202884 5.287232 2.847426 6.621974 3.495547 7.798732 6.457618 1.096352 7.114241 7.759736 2.164456 5.296135 6.545558 4.731374 6.442255 5.994369 6.054953 2.657637 8.647660 7.152451 0.000000 4.997153 3.156272 4.626257 4.655297 5.882617 5.234881 6.766931 7.021326 3.449714 3.963134 6.235890 3.446577 5.389031 2.178719 8.289643 2.703619 2.160789 7.673875 1.096195 4.170896 8.535493 4.653668 4.937014 9.580644 5.166866 7.235355 7.394958 6.024569 2.439534 2.510199 8.209162 0.000000 9.001061 2.543336 2.130198 7.605967 8.182001 8.845353 10.061402 9.608331 6.218513 5.363705 7.613502 3.905480 6.217047 3.469437 10.462203 2.164571 5.905849 8.705218 4.677673 1.115481 10.009874 3.331965 2.152677 11.967863 8.968194 10.645526 10.794852 5.977534 2.632945 6.837926 8.624484 4.829315 0.000000 6.900947 10.236920 10.329325 5.263315 3.863986 5.841394 4.838376 3.411418 6.176468 5.929292 3.450239 7.219652 4.704239 8.408721 2.189009 9.751905 7.582309 2.153738 8.559228 9.937522 1.097902 7.536639 8.846313 2.730187 6.470967 5.200964 5.182298 4.918801 10.509619 7.982441 2.478501 9.608830 10.854177 0.000000 7.317749 4.515522 4.187553 5.178579 5.067373 6.689424 7.382308 6.433833 4.243729 2.787678 4.007853 2.218310 2.658580 3.453976 6.911407 3.964028 4.990072 4.761166 4.677191 3.486799 6.141591 1.094145 2.112874 8.417098 7.058252 8.030818 8.131616 1.959072 4.951421 6.069049 4.487478 5.609007 4.213283 6.846199 0.000000 9.009298 4.087787 2.870498 7.171867 7.320580 8.621179 9.529237 8.729194 5.980705 4.696790 6.382791 3.488440 4.990082 3.987839 9.300854 3.527747 6.249460 7.175932 5.414915 2.232919 8.558866 2.143628 1.094844 10.812428 8.924173 10.122442 10.308547 4.371660 4.360615 7.323338 6.843008 6.014242 2.485244 9.245733 2.445304 0.000000 0.991787 8.282228 9.102591 3.309825 4.250405 2.026510 2.804620 4.109922 4.089578 5.496728 5.606867 6.512758 6.095047 6.405498 5.377923 7.766510 3.992833 6.603921 5.272662 8.899107 6.490599 7.917342 8.939590 5.934357 2.331634 2.636139 3.240208 7.177966 7.797993 3.175395 7.639027 5.614189 9.848339 7.473010 8.273548 9.954524 0.000000 6.220884 11.576624 11.709440 5.585346 4.486650 5.452994 3.989515 3.275843 6.861703 7.176353 4.923692 8.608531 6.321162 9.535715 2.177455 11.010761 8.056812 4.215544 9.284630 11.457614 2.893249 9.292135 10.619558 1.107103 6.140817 3.851039 4.149876 6.892111 11.569202 8.093794 4.958719 10.204250 12.463963 2.807020 8.837683 11.202620 6.480574 0.000000 5.247792 11.080220 11.689173 4.928434 4.122867 4.400742 2.828793 2.696500 6.322514 6.941021 4.987771 8.398582 6.356099 9.142204 2.182471 10.649813 7.352650 4.687820 8.674959 11.323141 3.496698 9.295834 10.635848 1.103101 4.883517 2.808176 2.623771 7.126848 11.157306 7.209623 5.636833 9.502561 12.303407 3.805905 8.989718 11.343714 5.322893 1.784113 0.000000 6.565449 11.366914 12.012761 5.624840 4.514274 5.482444 4.048547 3.307785 6.899152 7.198318 4.932652 8.626675 6.330907 9.563572 2.178634 11.022480 8.105682 4.199884 9.327171 11.542967 2.862390 9.298388 10.658814 1.106825 5.889766 4.325311 3.843649 6.892981 11.676272 8.161979 4.930860 10.251425 12.470431 2.743884 8.804711 11.238226 6.788432 1.778057 1.785740 0.000000 8.456669 0.993827 3.878046 7.266717 8.089108 8.263869 9.629610 9.436939 5.897727 5.457034 7.828846 4.169954 6.567768 3.261192 10.453177 2.034773 5.251224 9.068295 3.975664 2.684869 10.242525 4.248018 3.658571 11.897205 8.108017 10.313413 10.191514 6.625432 2.369901 5.999290 9.196351 3.821342 2.324339 11.178398 5.194607 4.317721 9.165014 12.558270 12.073376 12.352936 0.000000 8.558886 3.902210 0.993675 7.645884 8.334185 8.768437 10.015464 9.703100 6.296220 5.676931 7.929430 4.379640 6.632231 3.744142 10.630588 2.730161 5.819572 9.080825 4.623734 2.034074 10.305869 4.179679 3.257434 12.089719 9.075451 10.373116 10.885541 6.547693 2.396223 6.610779 9.107609 4.620440 2.351938 11.189493 5.126382 3.721935 9.391757 12.449181 12.351424 12.767774 3.829197 0.000000 C21H18O3 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 0 300.2228999999998 AuxInfo=1/0/N:24,21,18,17,19,22,23,13,7,15,11,12,9,14,8,10,20,6,5,4,16,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:42OOOC3C3CCC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5s7;s4;s9;s5;s10;s10s11;s12;s8;s2s14;s9;s11;s14s17;s3s16;s15s18;s12;s20s22;s15;s6;s7;s7;s13;s16;s17;s18;s19;s20;s21;s22;s23;s1;s24;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5402265 0.1322552 0.1121242 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= 16290 NPrTT= 83994 LenC2= 13818 LenP2D= 43945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.22D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 266 266 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.98913872868 -1035.11821703777 -0.129078309095 -1035.31971086267 -0.201493824902 -1035.33920067128 -0.019489808610 -1035.34533879894 -0.006138127658 -1035.34588165804 -0.000542859098 -1035.34593944775 -0.000057789708 -1035.34595771523 -0.000018267484 -1035.34583524822 0.000122467009 -1035.34583558706 -0.000000338832 -1035.34583544743 0.000000139625 -1035.34583578894 -0.000000341505 -1035.34583581490 -0.000000025958 -1035.34583581727 -0.000000002378 -1035.34583581746 -0.000000000183 -1035.34583581749 -0.000000000031 -1035.34583581744 0.000000000043 -1035.34583582 17 1.030251852168e+03 -6.274978641874e+03 2.278694336570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271982. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 1.31D+03 2.21D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.77D+02 2.88D+00. 126 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.50D+00 9.20D-02. 126 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 6.04D-04 1.68D-03. 95 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 9.14D-08 1.89D-05. 12 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.28D-11 3.03D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 6.21D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 613 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.735 -15.838 259.323 -1.129 -0.051 121.938 820.163 -33.678 605.983 -4.278 -3.225 207.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4840.500S 2017-07-30T16:53:16.000+02:00 -18.76248 -18.76238 -18.76229 -9.96186 -9.95909 -9.95839 -9.91679 -9.91426 -9.91349 -9.91294 -9.91127 -9.90877 -9.90857 -9.90657 -9.90610 -9.90522 -9.90368 -9.90238 -9.90233 -9.90185 -9.90113 -9.89928 -9.89627 -9.89345 -0.93358 -0.92805 -0.92122 -0.80942 -0.78302 -0.74686 -0.73838 -0.72370 -0.69372 -0.68138 -0.66215 -0.64457 -0.64174 -0.62582 -0.58067 -0.57615 -0.55978 -0.54599 -0.52335 -0.51742 -0.49537 -0.46730 -0.46359 -0.46116 -0.45581 -0.44417 -0.44008 -0.42599 -0.41044 -0.39867 -0.39260 -0.38828 -0.38670 -0.37798 -0.37013 -0.36556 -0.35755 -0.35216 -0.34911 -0.34386 -0.33916 -0.33361 -0.32491 -0.32321 -0.31396 -0.30330 -0.29593 -0.29179 -0.28562 -0.27573 -0.27466 -0.26868 -0.25786 -0.24394 -0.23275 -0.22173 -0.21524 -0.21076 -0.20382 -0.16590 -0.09034 -0.05438 -0.04037 -0.01348 0.01310 0.01777 0.04048 0.05137 0.05448 0.08357 0.09285 0.09548 0.09615 0.10779 0.11064 0.11314 0.12439 0.12768 0.13054 0.13139 0.13821 0.14295 0.15060 0.15338 0.15455 0.15934 0.16599 0.17786 0.18242 0.18635 0.19234 0.19809 0.20368 0.20487 0.21642 0.22061 0.23389 0.23662 0.23685 0.24084 0.24525 0.25164 0.26294 0.27023 0.27467 0.27521 0.28621 0.29169 0.29291 0.30200 0.30429 0.31060 0.31652 0.31772 0.32310 0.32925 0.33226 0.33736 0.34113 0.34646 0.35081 0.35499 0.36388 0.36571 0.37046 0.37566 0.38092 0.38662 0.38770 0.39188 0.39809 0.40142 0.40799 0.41135 0.41688 0.42406 0.42954 0.43437 0.44160 0.44483 0.45286 0.46588 0.47444 0.47870 0.48813 0.49780 0.50440 0.50882 0.51933 0.52430 0.52834 0.53317 0.54743 0.55859 0.56386 0.58179 0.58304 0.59238 0.61041 0.61440 0.61474 0.62863 0.63320 0.64219 0.65021 0.66174 0.67791 0.68523 0.69434 0.70171 0.70999 0.74037 0.76050 0.76836 0.78117 0.79127 0.80342 0.81403 0.82224 0.84406 0.85154 0.87306 0.88299 0.89743 0.90261 0.91740 0.93043 0.94300 0.95365 0.95549 0.97527 0.98911 0.99041 0.99846 1.01651 1.01925 1.02653 1.03891 1.05627 1.06604 1.07449 1.09006 1.09532 1.10823 1.13590 1.14407 1.15363 1.16811 1.17873 1.18879 1.20208 1.21304 1.22589 1.23566 1.28710 1.28975 1.29866 1.31762 1.32641 1.34233 1.40106 1.43246 1.44975 1.49065 1.51824 1.69398 1.69968 1.74217 22.27777 22.45868 22.51063 22.54994 22.57229 22.57966 22.59698 22.62066 22.62867 22.64126 22.65274 22.67396 22.68477 22.72504 22.72932 22.74546 22.77405 22.79255 22.81405 22.83201 22.86543 41.50027 41.50442 41.52198 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 O O O 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 -0.444291 -0.426212 -0.417476 0.119272 -0.262336 -0.260325 -0.564573 0.128558 0.336251 0.286402 0.651271 0.080731 -0.753973 0.447022 0.285736 -0.358585 -0.461377 -0.501637 -0.428302 -0.215180 -0.353245 -0.279200 -0.202728 -0.826909 0.222360 0.244140 0.224330 0.233698 0.204694 0.271625 0.241517 0.233507 0.187332 0.222331 0.211471 0.224689 0.338961 0.235222 0.232927 0.232061 0.330321 0.329920 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 O C C C C C C C C C C C C C C C C C C C C C -0.105329 -0.095891 -0.087555 0.119272 -0.262336 -0.037965 -0.096103 0.128558 0.336251 0.286402 0.651271 0.080731 -0.520275 0.447022 0.285736 -0.153890 -0.189752 -0.260121 -0.194795 -0.027849 -0.130914 -0.067729 0.021961 -0.126698 0.00000 2.05107415e-01 6.69175702e-01 -4.54972467e-01 4.36735172e+02 -1.58375060e+01 2.59323246e+02 -1.12907173e+00 -5.06717898e-02 1.21937889e+02 -1.8407 -0.0007 -0.0006 0.0005 4.0768 8.5543 37.6600 41.9005 50.1322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6503 41.8857 50.1274 56.9398 68.2320 91.1029 123.8840 152.2703 159.0860 198.8978 212.3528 231.0780 235.0756 243.4759 257.5397 274.3646 279.2420 291.8605 321.4865 350.9352 368.3988 376.8984 397.1211 438.7426 459.6106 464.8696 498.1734 507.6411 515.2043 520.9242 547.8390 568.2313 581.0420 591.1195 613.2413 632.9813 661.0861 685.7922 733.2211 753.1759 762.9961 788.1922 797.1905 805.5232 822.9979 834.1504 855.2945 859.1757 886.8962 913.4283 920.2004 943.0802 952.8520 966.2541 968.8756 972.6530 978.3912 981.2629 991.2932 1008.6792 1020.1079 1041.1134 1062.6967 1092.3818 1120.2198 1164.1898 1165.8679 1170.0554 1173.2885 1177.0195 1187.6548 1195.4180 1221.9149 1227.0748 1231.8002 1238.2186 1260.8938 1272.4298 1281.9581 1302.3974 1332.4050 1338.9663 1351.1133 1360.9554 1376.9875 1391.7226 1398.1494 1398.8002 1423.6560 1430.9672 1442.4010 1464.6822 1469.9617 1470.9909 1472.4530 1499.5186 1545.5447 1580.3501 1603.4597 1624.7647 1640.4836 1652.4922 2914.2263 2920.6453 2937.7931 2971.9444 2988.4605 3043.8279 3045.6599 3085.4109 3110.7246 3128.7223 3134.2101 3138.7309 3149.7687 3165.0231 3165.3548 3514.4272 3517.0111 3542.6994 4.6999 5.3928 2.9921 1.2025 3.9201 3.9156 5.2008 4.0801 4.4983 3.9205 4.2552 3.0504 1.2720 2.8217 4.4338 1.9395 1.7043 1.2042 3.7364 4.7149 4.5123 4.3423 3.6957 5.0150 3.8139 5.2297 3.7309 6.4051 4.0370 3.5640 3.9309 4.3014 4.3634 4.4204 5.2166 5.2716 4.2225 3.4206 4.1266 1.9825 4.9089 4.0234 2.5917 1.7663 2.3732 3.1838 2.8831 2.6103 3.8298 2.9800 2.4016 6.2610 2.3428 2.2567 1.5749 1.4568 1.8028 2.2283 3.9047 2.7401 4.2522 1.5821 2.1941 2.0074 2.1375 1.2436 1.2185 1.1235 1.1846 1.2679 1.3239 1.4466 1.6029 1.9758 1.7405 1.4840 2.3308 1.3677 1.1666 1.6270 2.0136 2.7699 1.7001 2.0450 2.6595 2.5038 1.3391 2.2203 3.0922 2.1306 1.2888 2.6707 3.6210 1.4488 1.0677 3.9594 5.9997 8.3250 7.3024 7.8406 7.6822 7.1739 1.0821 1.0843 1.0840 1.0378 1.0602 1.1023 1.0973 1.0977 1.0864 1.0886 1.0863 1.0965 1.0894 1.0965 1.0967 1.0659 1.0658 1.0662 0.0039 0.0056 0.0044 0.0023 0.0108 0.0191 0.0470 0.0557 0.0671 0.0914 0.1131 0.0960 0.0414 0.0986 0.1733 0.0860 0.0783 0.0604 0.2275 0.3421 0.3608 0.3634 0.3434 0.5688 0.4747 0.6659 0.5455 0.9725 0.6313 0.5698 0.6951 0.8183 0.8679 0.9101 1.1559 1.2444 1.0873 0.9478 1.3071 0.6626 1.6837 1.4727 0.9704 0.6753 0.9471 1.3052 1.2426 1.1353 1.7749 1.4649 1.1982 3.2809 1.2533 1.2414 0.8710 0.8120 1.0167 1.2641 2.2607 1.6426 2.6071 1.0104 1.4599 1.4114 1.5804 0.9931 0.9758 0.9062 0.9608 1.0349 1.1002 1.2180 1.4101 1.7528 1.5560 1.3406 2.1833 1.3047 1.1296 1.6260 2.1062 2.9258 1.8286 2.2317 2.9711 2.8573 1.5423 2.5596 3.6926 2.5705 1.5799 3.3756 4.6099 1.8471 1.3639 5.2454 8.4438 12.2502 11.0620 12.1950 12.1809 11.5421 5.4144 5.4494 5.5122 5.4008 5.5786 6.0171 5.9971 6.1571 6.1939 6.2785 6.2871 6.3647 6.3681 6.4714 6.4741 7.7568 7.7672 7.8843 2.4817 0.4149 0.6914 0.2236 0.2886 0.0723 2.4364 0.4660 1.8589 7.1454 9.9461 5.7175 83.1957 19.3805 2.7637 88.7853 137.7280 108.4102 11.5192 4.4865 3.5709 2.2363 2.7931 0.7704 10.4439 0.5046 1.4159 4.4782 3.0227 10.6676 2.5429 4.5064 0.3802 6.5826 10.8390 6.5515 8.9178 10.0597 12.7458 41.9435 9.6276 9.4090 1.6821 19.9192 18.0595 5.1843 17.0525 36.2805 2.2222 13.9999 21.7029 86.5392 30.7138 27.0271 25.5066 7.6254 16.0528 10.3702 10.3526 21.4474 42.7606 3.2501 5.0057 19.1861 25.8416 14.4174 50.6271 23.3305 22.1534 28.5155 6.1800 2.3562 11.3002 10.5657 13.7730 1.6161 0.3658 3.9375 0.9942 1.3979 11.7673 3.2422 11.2495 5.2420 5.8615 12.0000 5.6146 4.1536 14.3354 4.8784 2.1554 3.8461 13.8874 4.9355 10.5534 5.8038 7.4197 5.2854 6.1663 0.0685 6.7220 7.1559 80.2050 84.4742 42.2561 53.2374 37.6458 19.1790 19.9646 17.7910 9.4376 12.2662 2.1241 33.3763 2.7126 24.9241 18.2860 6.7572 10.0624 2.9263 8 8 8 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 -0.05 0.06 -0.14 -0.13 0.11 0.14 0.17 -0.11 0.10 0.00 0.00 -0.07 0.00 -0.01 -0.04 0.02 -0.01 -0.06 0.00 -0.01 0.08 0.00 -0.01 0.04 0.00 0.00 -0.08 0.00 0.00 -0.10 -0.01 0.00 -0.06 0.00 0.01 -0.08 -0.01 0.00 -0.10 0.00 0.01 -0.01 -0.01 -0.02 0.10 -0.01 0.02 0.10 0.00 0.00 -0.06 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.03 -0.02 0.07 -0.01 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