Gaussian 09 GINC-KIMIK2030 CBGUSER 000274893 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 409.19830319999977 0 1 AuxInfo=1/0/N:30,28,26,19,21,27,24,23,18,22,16,15,25,20,17,29,1,11,13,12,14,10,8,7,6,9,5,4,3,2/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:48FOOOOO1O1O1ONN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s9;s3;s4s15;s2s10s15;s2s16;s5s18;s10s12;s10s11;s11s20;s3s6;s4s7;s13s14s22;s23;s5s8;s24;s1s12s13;s27;s15;s16;s17;s18;s19;s19;s21;s26;s26;s26;s28;s28;s28;s14;s30;s30;s30;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10697.inp" -scrdir="/scratch/" chk=000274893.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274893 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 19 16 16 16 16 16 16 16 16 14 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 23 24 26 26 26 27 28 28 28 30 30 30 29 17 18 15 23 16 24 19 27 23 24 27 14 48 17 20 21 21 22 20 29 25 29 25 44 16 17 31 18 32 33 19 34 35 36 22 37 25 26 28 38 39 40 30 41 42 43 45 46 47 1.3201 1.4302 1.4584 1.4418 1.4006 1.4528 1.3929 1.4471 1.3908 1.2027 1.2057 1.2074 1.4047 1.0224 1.4778 1.3993 1.4417 1.3326 1.4083 1.3732 1.3594 1.3707 1.3758 1.4143 1.031 1.5415 1.5536 1.1176 1.543 1.1159 1.1214 1.5355 1.1149 1.1076 1.105 1.4446 1.0882 1.4218 1.4819 1.4819 1.1039 1.1034 1.104 1.4818 1.1036 1.105 1.1032 1.1011 1.1113 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 17 15 16 19 14 17 17 20 21 20 25 9 9 25 3 3 3 16 16 17 4 4 4 15 15 18 2 2 2 10 10 15 2 2 2 16 16 19 5 5 5 18 18 35 10 10 12 10 10 11 11 11 20 3 3 6 4 4 7 13 13 14 23 23 23 38 38 39 5 5 8 24 24 24 41 41 42 1 1 12 27 27 27 45 45 46 2 3 4 5 9 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 18 23 24 27 48 20 21 21 22 29 29 25 44 44 16 17 31 17 31 31 15 18 32 18 32 32 10 15 33 15 33 33 16 19 34 19 34 34 18 35 36 35 36 36 12 22 22 11 37 37 20 25 25 6 26 26 7 28 28 14 22 22 38 39 40 39 40 40 8 30 30 41 42 43 42 43 43 12 13 13 45 46 47 46 47 47 111.675 117.9927 118.7708 118.1459 105.5256 125.996 127.8192 105.9179 106.0341 111.7724 117.1171 115.0376 104.3732 115.6607 107.9524 105.4032 110.613 105.0935 112.6774 114.5899 104.9711 107.1111 110.6663 106.1318 113.6164 113.7474 107.3563 107.5499 105.8499 110.2802 110.4509 114.9497 107.3303 104.4067 106.5193 113.5481 112.1994 112.1481 110.4585 102.3357 109.5642 112.2895 111.4531 110.3652 129.6447 105.8729 124.438 112.3255 120.6006 127.0701 109.8351 132.7867 117.3772 120.7477 107.7857 131.4665 120.9916 108.3372 130.6704 118.9823 119.371 121.0356 112.8174 110.9149 110.7826 107.6625 107.4109 106.996 120.793 108.6147 130.5653 110.9685 110.7276 113.0971 106.9892 107.6833 107.0954 115.593 114.5039 129.9025 112.8872 109.5529 111.4744 106.6037 108.6096 107.4591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 23 23 23 15 15 24 24 24 16 16 27 27 27 19 19 48 48 20 20 20 21 21 21 17 17 21 21 17 17 20 20 22 22 21 21 29 29 20 20 29 29 25 25 9 9 44 44 3 3 3 17 17 17 31 31 31 3 3 3 16 16 16 31 31 31 4 4 4 15 15 15 32 32 32 2 2 2 16 16 16 34 34 34 10 10 12 12 11 11 20 20 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 8 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 17 17 17 18 18 18 15 15 15 23 23 16 16 16 24 24 19 19 19 27 27 14 14 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 22 22 20 20 29 29 25 25 29 29 25 25 25 25 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 10 15 33 16 19 34 16 17 31 6 26 15 18 32 7 28 18 35 36 8 30 25 44 2 15 33 2 15 33 12 22 12 22 11 37 11 37 10 37 20 25 10 22 1 13 14 22 1 12 13 22 13 22 4 18 32 4 18 32 4 18 32 2 10 33 2 10 33 2 10 33 2 19 34 2 19 34 2 19 34 5 35 36 5 35 36 5 35 36 11 25 11 25 13 14 13 14 38 39 40 38 39 40 41 42 43 41 42 43 45 46 47 45 46 47 -104.499 14.168 137.5137 -7.3582 -128.173 112.9987 -115.3753 132.7126 8.326 0.9438 -179.09 -136.0304 111.4342 -13.0691 0.2232 -179.4898 67.2412 -173.0249 -55.9104 0.6385 -177.6629 65.2497 -166.9365 -110.9588 132.1505 3.9987 62.2568 -54.6339 177.2143 -6.9069 175.4744 178.6619 1.0432 -175.5735 5.0756 -1.2774 179.3717 0.9175 -179.7827 -0.2204 -179.8383 -177.736 -0.5136 179.7802 0.0979 -169.7516 1.3828 179.7562 -0.5587 -32.0335 156.9846 -153.9289 35.0892 145.0818 -101.6902 24.0417 -102.7973 10.4307 136.1626 22.6386 135.8666 -98.4015 98.9096 -144.3201 -18.6758 -15.009 101.7614 -132.5944 -139.2423 -22.4719 103.1724 109.1995 -135.9467 -7.4831 -2.5418 112.3119 -119.2244 -128.1938 -13.34 115.1237 159.6221 46.084 -78.3312 43.0425 -70.4956 165.0892 -85.4474 161.0144 36.5993 -0.5529 179.1313 -178.3296 1.3546 177.8403 -11.2123 -1.7549 169.1925 -2.4458 -123.321 118.0109 177.5155 56.6403 -62.0278 -133.0817 108.2596 -11.9447 47.2427 -71.416 168.3797 -26.6085 92.017 -149.1765 155.3124 -86.0622 32.7443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 261 288 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 18604 LenP2D= 56409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.44D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 129 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00025 0.00197 0.00215 0.00312 0.00387 0.00524 0.00728 0.00824 0.00988 0.01008 0.01071 0.01471 0.01645 0.01686 0.01714 0.01778 0.01971 0.02070 0.02133 0.02525 0.02904 0.03188 0.03421 0.03576 0.04031 0.04057 0.04417 0.04506 0.04844 0.04913 0.04966 0.05260 0.05557 0.05711 0.05921 0.06139 0.06428 0.06504 0.06750 0.07044 0.07272 0.07339 0.07425 0.07558 0.07715 0.07901 0.08024 0.08404 0.10966 0.11400 0.13394 0.14196 0.15268 0.15432 0.15594 0.15880 0.15968 0.16010 0.16067 0.16104 0.16269 0.16403 0.16592 0.16783 0.16955 0.18061 0.18960 0.21122 0.22800 0.23034 0.23595 0.23877 0.24330 0.24725 0.24899 0.24960 0.24989 0.25044 0.25190 0.25247 0.25480 0.26040 0.26609 0.26957 0.27232 0.27672 0.28378 0.29198 0.29989 0.30480 0.31576 0.32002 0.32035 0.32257 0.32415 0.32509 0.32958 0.32977 0.33115 0.33153 0.33289 0.33310 0.33331 0.33573 0.33652 0.33916 0.34380 0.34473 0.34882 0.35176 0.35423 0.36042 0.37130 0.37627 0.38906 0.39078 0.40291 0.40796 0.41856 0.42739 0.44087 0.44391 0.45118 0.45548 0.47054 0.47846 0.48283 0.48807 0.50866 0.51968 0.53919 0.55643 0.56889 0.69672 0.92160 1.01156 1.02649 RFO step: Lambda=-5.41262674D-08. 1 2 3 0.00084294 0.00000120 0.00000000 0.00000116 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.63115 2.78808 2.81028 2.80402 2.68021 2.81277 2.67187 2.80906 2.66950 2.35645 2.35832 2.36204 2.70856 1.92544 2.76768 2.64208 2.66649 2.54062 2.65802 2.58709 2.53739 2.61552 2.55010 2.56062 1.92150 2.91498 2.93057 2.08255 2.91093 2.08175 2.08714 2.91882 2.08256 2.07911 2.08362 2.68163 2.05340 2.69460 2.84965 2.85084 2.08771 2.07712 2.08377 2.84754 2.07720 2.08806 2.08356 2.08088 2.08962 2.07862 1.92445 2.02133 2.01921 2.02067 1.75445 2.17209 2.25016 1.85821 1.81898 1.93499 2.04927 2.07053 1.98946 2.22300 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0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00005 -0.00009 0.00004 -0.00001 -0.00012 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00007 -0.00009 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00003 0.00002 0.00003 -0.00005 0.00000 0.00003 0.00000 0.00009 -0.00006 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00005 0.00002 -0.00004 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00007 0.00001 -0.00008 0.00007 -0.00005 -0.00007 0.00010 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00014 -0.00008 0.00022 -0.00014 -0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00011 0.00006 0.00008 -0.00012 -0.00013 -0.00018 0.00066 0.00065 0.00067 0.00026 0.00048 -0.00007 -0.00011 -0.00014 -0.00015 -0.00026 -0.00008 -0.00011 -0.00012 -0.00001 0.00005 0.00058 -0.00033 -0.00012 -0.00011 -0.00002 0.00005 0.00006 0.00015 0.00021 0.00018 0.00007 0.00004 -0.00014 -0.00003 0.00001 0.00012 -0.00006 -0.00018 0.00009 -0.00004 0.00003 0.00006 -0.00005 -0.00005 0.00009 0.00008 -0.00002 -0.00002 -0.00039 -0.00038 0.00067 0.00067 -0.00015 -0.00012 -0.00013 -0.00013 -0.00009 -0.00010 -0.00019 -0.00016 -0.00017 0.00005 0.00006 -0.00004 0.00002 0.00003 -0.00007 0.00007 0.00007 -0.00002 0.00014 0.00011 0.00016 0.00013 0.00011 0.00016 0.00018 0.00015 0.00020 0.00020 0.00024 0.00026 0.00022 0.00027 0.00028 0.00023 0.00027 0.00029 -0.00008 0.00002 -0.00011 -0.00001 0.00006 0.00006 -0.00007 -0.00007 0.00011 -0.00002 0.00006 0.00036 0.00022 0.00030 -0.00302 -0.00334 -0.00330 -0.00314 -0.00345 -0.00341 0.00032 0.00033 0.00030 0.00038 0.00040 0.00036 2.63117 2.78799 2.81026 2.80398 2.68018 2.81283 2.67186 2.80909 2.66953 2.35645 2.35833 2.36205 2.70854 1.92542 2.76772 2.64206 2.66649 2.54062 2.65802 2.58709 2.53736 2.61548 2.55012 2.56067 1.92151 2.91497 2.93059 2.08254 2.91096 2.08173 2.08714 2.91880 2.08256 2.07912 2.08362 2.68164 2.05340 2.69459 2.84960 2.85086 2.08772 2.07709 2.08380 2.84753 2.07719 2.08804 2.08360 2.08088 2.08962 2.07862 1.92451 2.02125 2.01925 2.02066 1.75433 2.17211 2.25014 1.85822 1.81898 1.93499 2.04927 2.07057 1.98953 2.22292 1.90916 1.84261 1.91753 1.84247 1.95116 1.99577 1.86019 1.93091 1.90312 1.82171 1.98175 1.96274 1.90934 1.86059 1.91357 1.99278 1.85346 1.93390 1.84953 1.89968 1.86836 1.97006 1.95599 1.91554 1.91605 1.82898 1.92213 1.94506 1.91233 1.93794 2.22958 1.83690 2.21663 1.96957 2.11932 2.19430 1.94106 2.33004 2.01209 2.13108 1.92097 2.23112 2.13379 1.92755 2.22180 1.99612 2.08261 2.20445 1.91621 1.91459 1.92827 1.90753 1.87413 1.92266 2.13302 1.92801 2.22162 1.91362 1.91786 1.93004 1.90298 1.92202 1.87685 2.01526 1.99717 2.27075 1.94221 1.88094 1.91935 1.88855 1.93071 1.90067 -2.18981 -0.02691 2.06741 0.30795 -1.81546 2.39836 -1.53814 2.76993 0.60980 0.00437 3.14057 -2.72858 1.58433 -0.58295 -0.01226 3.13831 1.32158 -2.87089 -0.78547 0.08352 -3.02526 -0.00208 -3.12509 -1.97732 2.22280 0.08653 1.07426 -1.00881 3.13810 -0.07592 3.07778 3.13866 0.00918 -3.07322 0.06832 -0.00900 3.13254 0.00456 -3.13698 0.00159 -3.14040 -3.13378 -0.00682 -3.14087 0.00412 3.13786 -0.00182 -3.13832 -0.00009 0.00474 -3.13891 3.12497 -0.01869 2.70511 -1.53392 0.60950 -1.60286 0.44129 2.58471 0.57727 2.62142 -1.51835 1.75752 -2.41530 -0.32363 -0.26371 1.84666 -2.34486 -2.41577 -0.30541 1.78627 1.53468 -2.67092 -0.49742 -0.46001 1.61758 -2.49210 -2.61577 -0.53819 1.63532 3.00814 0.98977 -1.16207 0.95988 -1.05849 3.07285 -1.23556 3.02925 0.87741 -0.00693 3.13498 -3.13653 0.00538 3.14146 0.00203 -0.00054 -3.13997 -1.18196 3.00475 0.88184 1.95385 -0.14262 -2.26553 -2.97819 1.21370 -0.85557 0.17294 -1.91835 2.29557 -0.62304 1.44491 -2.76866 2.55346 -1.66178 0.40783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.006506 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.651190e-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 R47 R48 R49 R50 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 23 24 26 26 26 27 28 28 28 30 30 30 29 17 18 15 23 16 24 19 27 23 24 27 14 48 17 20 21 21 22 20 29 25 29 25 44 16 17 31 18 32 33 19 34 35 36 22 37 25 26 28 38 39 40 30 41 42 43 45 46 47 1.3923 1.4754 1.4871 1.4838 1.4183 1.4885 1.4139 1.4865 1.4126 1.247 1.248 1.2499 1.4333 1.0189 1.4646 1.3981 1.411 1.3444 1.4066 1.369 1.3427 1.3841 1.3495 1.355 1.0168 1.5425 1.5508 1.102 1.5404 1.1016 1.1045 1.5446 1.102 1.1002 1.1026 1.4191 1.0866 1.4259 1.508 1.5086 1.1048 1.0992 1.1027 1.5069 1.0992 1.105 1.1026 1.1012 1.1058 1.1 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 17 15 16 19 14 17 17 20 21 20 25 9 9 25 3 3 3 16 16 17 4 4 4 15 15 18 2 2 2 10 10 15 2 2 2 16 16 19 5 5 5 18 18 35 10 10 12 10 10 11 11 11 20 3 3 6 4 4 7 13 13 14 23 23 23 38 38 39 5 5 8 24 24 24 41 41 42 1 1 12 27 27 27 45 45 46 2 3 4 5 9 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 18 23 24 27 48 20 21 21 22 29 29 25 44 44 16 17 31 17 31 31 15 18 32 18 32 32 10 15 33 15 33 33 16 19 34 19 34 34 18 35 36 35 36 36 12 22 22 11 37 37 20 25 25 6 26 26 7 28 28 14 22 22 38 39 40 39 40 40 8 30 30 41 42 43 42 43 43 12 13 13 45 46 47 46 47 47 110.2631 115.8139 115.692 115.7758 100.5225 124.4516 128.9247 106.4678 104.2202 110.867 117.4148 118.6327 113.9876 127.3687 109.3857 105.573 109.865 105.5661 111.7938 114.3518 106.5827 110.6313 109.0395 104.3746 113.5487 112.4566 109.3955 106.6038 109.6344 114.1816 106.1971 110.8056 105.9712 108.8444 107.0487 112.8749 112.0723 109.7497 109.7804 104.7948 110.1282 111.4448 109.568 111.0361 127.7454 105.2469 127.0037 112.8481 121.4281 125.7238 111.2142 133.501 115.2848 122.1014 110.0676 127.8301 122.2567 110.4401 127.3008 114.3656 119.3244 126.3099 109.7867 109.7005 110.4854 109.2877 107.3822 110.1603 122.2124 110.4669 127.2901 109.6463 109.8772 110.5874 109.0201 110.1316 107.5395 115.4657 114.4297 130.1043 111.2798 107.7712 109.9704 108.2054 110.6215 108.9018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 17 23 23 23 15 15 24 24 24 16 16 27 27 27 19 19 48 48 20 20 20 21 21 21 17 17 21 21 17 17 20 20 22 22 21 21 29 29 20 20 29 29 25 25 9 9 44 44 3 3 3 17 17 17 31 31 31 3 3 3 16 16 16 31 31 31 4 4 4 15 15 15 32 32 32 2 2 2 16 16 16 34 34 34 10 10 12 12 11 11 20 20 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 17 17 17 18 18 18 15 15 15 23 23 16 16 16 24 24 19 19 19 27 27 14 14 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 22 22 20 20 29 29 25 25 29 29 25 25 25 25 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 10 15 33 16 19 34 16 17 31 6 26 15 18 32 7 28 18 35 36 8 30 25 44 2 15 33 2 15 33 12 22 12 22 11 37 11 37 10 37 20 25 10 22 1 13 14 22 1 12 13 22 13 22 4 18 32 4 18 32 4 18 32 2 10 33 2 10 33 2 10 33 2 19 34 2 19 34 2 19 34 5 35 36 5 35 36 5 35 36 11 25 11 25 13 14 13 14 38 39 40 38 39 40 41 42 43 41 42 43 45 46 47 45 46 -125.4732 -1.545 118.4494 17.651 -104.0109 137.4261 -88.1666 158.6681 34.9002 0.2354 179.9136 -156.3322 90.7817 -33.3925 -0.6935 179.827 75.7256 -164.4835 -44.9973 4.7859 -173.3373 -0.1523 -179.035 -113.2847 127.3633 4.959 61.5476 -57.8044 179.7913 -4.3621 176.3334 179.8282 0.5237 -176.0748 3.9161 -0.5167 179.4741 0.265 -179.7254 0.0858 -179.9294 -179.554 -0.3942 -179.9561 0.2387 179.7812 -0.1091 -179.8109 -0.0041 0.2939 -179.8247 179.0095 -1.1091 155.0005 -87.8804 34.9291 -91.8296 25.2895 148.0989 33.086 150.2051 -86.9854 100.6955 -138.3897 -18.54 -15.1109 105.804 -134.3464 -138.4176 -17.5028 102.3469 87.9226 -153.0391 -28.5089 -26.3641 92.6742 -142.7956 -149.883 -30.8447 93.6855 172.3423 56.6958 -66.5968 54.9844 -60.662 176.0453 -70.8057 173.5478 50.2551 -0.3924 179.6198 -179.7038 0.3084 179.9889 0.1128 -0.0268 -179.9029 -67.728 172.161 50.5225 111.9268 -8.1842 -129.8227 -170.4645 69.7314 -48.8314 10.0888 -109.7153 131.7219 -35.7157 82.7685 -158.6498 146.2802 -95.2356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.19830319999977 AuxInfo=1/0/N:30,28,26,19,21,27,24,23,18,22,16,15,25,20,17,29,1,11,13,12,14,10,8,7,6,9,5,4,3,2/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:48FOOOOO1O1O1ONN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s9;s3;s4s15;s2s10s15;s2s16;s5s18;s10s12;s10s11;s11s20;s3s6;s4s7;s13s14s22;s23;s5s8;s24;s1s12s13;s27;s15;s16;s17;s18;s19;s19;s21;s26;s26;s26;s28;s28;s28;s14;s30;s30;s30;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.190259 0.000000 6.832877 3.159955 0.000000 8.221458 3.304621 3.547228 0.000000 9.708215 3.633676 4.230047 3.766613 0.000000 7.446343 5.046527 2.265093 4.174812 5.971863 0.000000 10.335925 4.980631 4.573205 2.263520 3.471774 4.984782 0.000000 10.391042 4.280067 5.771790 3.764491 2.260855 7.262685 3.502058 0.000000 4.869569 7.993387 9.216468 8.719345 11.397795 9.319070 10.941413 11.165688 0.000000 4.753737 2.343158 3.602829 3.524277 5.628710 4.570272 5.716610 5.977455 5.924014 0.000000 5.398486 4.221861 5.678105 4.355691 7.189535 6.115658 6.578424 6.868701 4.428899 2.305231 0.000000 2.267343 4.045910 4.873091 5.970962 7.571735 5.698545 8.089856 8.201030 5.071923 2.509099 3.649822 0.000000 2.267572 6.050787 7.127716 7.499629 9.633056 7.555864 9.743123 9.854430 2.759469 4.133761 3.777383 2.477885 0.000000 4.661903 6.730015 8.176551 7.461215 10.080612 8.457429 9.690892 9.778246 1.404662 4.732903 3.120356 4.281043 2.399506 0.000000 6.526905 2.408155 1.441791 2.375632 4.099015 2.702937 3.980324 5.101850 8.221262 2.487801 4.374542 4.357234 6.381539 7.091677 0.000000 7.778064 2.418308 2.413484 1.452765 2.845917 3.726281 2.723579 3.635701 9.083771 3.326363 4.859644 5.538718 7.449687 7.838306 1.541460 0.000000 5.364535 1.430211 2.383771 3.246657 4.513192 3.946713 5.137090 5.337975 7.325870 1.477796 3.727967 3.149907 5.281932 6.166845 1.553605 2.457028 0.000000 7.561948 1.458377 3.276008 2.410463 2.450501 5.038266 3.691182 2.960135 8.948535 3.254242 4.789933 5.354438 7.250805 7.632137 2.465468 1.542969 2.390210 0.000000 8.442894 2.366195 3.800759 3.659894 1.447058 5.816695 4.208811 2.702106 10.281293 4.581554 6.255896 6.355220 8.415969 8.973495 3.526677 2.575181 3.468714 1.535485 0.000000 3.468255 3.418525 4.584705 4.887281 6.916862 5.361820 7.096645 7.267745 4.818253 1.399268 2.334620 1.373211 2.760007 3.754147 3.698344 4.701945 2.563686 4.548807 5.768143 0.000000 5.713648 3.080373 4.511998 3.136336 5.895878 5.169175 5.391925 5.733943 5.665151 1.441732 1.332608 3.620063 4.542304 4.369916 3.148238 3.531556 2.622080 3.515989 5.011605 2.267843 0.000000 4.014647 4.389676 5.735140 5.267965 7.755771 6.233973 7.530091 7.730322 3.670905 2.269440 1.408257 2.493197 2.410783 2.468870 4.647099 5.454711 3.709907 5.314724 6.667538 1.444552 2.189916 0.000000 7.296954 4.513182 1.400649 4.291623 5.312059 1.202660 5.046116 6.877752 9.676805 4.511879 6.396095 5.534142 7.660335 8.760065 2.436446 3.444061 3.549021 4.571256 5.102471 5.340189 5.340656 6.417067 0.000000 9.590626 4.553063 4.488408 1.392944 3.974178 4.806302 1.205689 3.693982 9.841907 4.903818 5.491080 7.349309 8.806245 8.595349 3.561321 2.449241 4.600723 3.409293 4.333477 6.249267 4.377416 6.526703 5.020428 0.000000 3.514922 5.657029 6.937046 6.677751 9.121649 7.313299 8.936826 9.089669 2.378007 3.599922 2.593235 2.878010 1.370663 1.414319 5.959747 6.854505 4.967101 6.680726 7.978463 2.448914 3.594605 1.421801 7.525413 7.917165 0.000000 7.891721 5.382220 2.329386 5.579356 5.792567 2.450087 6.039385 7.665042 10.813537 5.694015 7.725416 6.359235 8.608564 9.947795 3.688592 4.543809 4.570097 5.488635 5.661928 6.411291 6.670660 7.613952 1.481943 6.222544 8.646817 0.000000 10.576208 4.404432 5.274973 3.817038 1.390786 6.764370 3.117371 1.207410 11.736517 6.215610 7.403042 8.380073 10.239448 10.376826 4.875948 3.402351 5.338939 3.029384 2.434538 7.550164 6.166674 8.178453 6.290264 3.654001 9.567134 6.922711 0.000000 10.037163 5.513719 5.678347 2.331369 5.326590 5.666849 2.445135 4.580964 9.559589 5.408034 5.367729 7.857890 8.942332 8.352052 4.585177 3.705163 5.483044 4.511360 5.591873 6.629185 4.522007 6.586378 6.106141 1.481932 7.894688 7.414312 4.807886 0.000000 1.320096 5.309159 6.182391 7.116488 8.885230 6.791780 9.293923 9.386027 4.129458 3.625839 4.079218 1.359356 1.375763 3.634630 5.642249 6.817339 4.474628 6.614284 7.644482 2.262374 4.452027 2.695295 6.734366 8.476835 2.343180 7.540454 9.642981 8.836118 0.000000 11.804074 5.706482 5.956998 4.601195 2.333565 7.166414 3.131895 2.445483 12.971579 7.403065 8.582580 9.595128 11.499594 11.628926 5.744648 4.289754 6.476451 4.313074 3.696541 8.772729 7.329991 9.406522 6.740431 4.042622 10.816097 7.245297 1.481758 5.163421 10.883918 0.000000 6.545245 3.315654 2.112397 2.423413 5.001095 2.243383 4.107722 5.782671 7.810535 2.599250 4.068554 4.442660 6.193483 6.751905 1.117559 2.225614 2.260001 3.349501 4.548615 3.683256 2.987183 4.415571 2.505379 3.509910 5.687256 3.953547 5.614062 4.267987 5.600204 6.376743 0.000000 8.653507 3.260272 2.506850 2.121363 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2.849362 3.192343 2.199723 1.100216 5.602755 5.542806 6.802918 3.693381 5.020225 7.985147 4.067799 3.321154 6.445081 7.040124 4.458538 4.159781 2.886513 3.208441 3.100663 0.000000 8.287715 2.762403 4.259284 4.609784 2.133879 6.106877 4.821585 2.506944 10.669281 5.136718 7.004402 6.402501 8.566608 9.526037 4.196793 3.514121 3.927350 2.177669 1.102605 6.133798 5.810210 7.166186 5.371068 5.117009 8.360354 5.868933 2.641757 6.431925 7.654259 4.091841 5.267533 3.719635 4.151862 2.450348 1.815796 0.000000 6.794978 3.148945 4.637739 2.390316 5.865198 5.310764 4.578200 6.143568 6.774946 2.184202 2.166608 4.578650 5.609175 5.360841 3.167060 3.209491 2.906448 3.555996 5.074963 3.283193 1.086610 3.231973 5.488336 3.473194 4.625257 6.898595 6.283091 3.586765 5.488269 7.265455 3.012648 4.213896 3.922867 3.572882 5.429051 5.584905 0.000000 8.514914 5.549467 2.723234 5.822767 4.376086 3.133796 6.188322 6.695148 11.666089 6.337335 8.456402 6.993177 9.317218 10.661653 4.109322 4.519097 5.055180 5.079499 4.460544 7.111008 7.307311 8.345172 2.149979 6.484157 9.395366 1.104769 5.726995 7.852866 8.201859 6.064472 4.583254 3.983417 4.807061 6.076738 3.590479 5.343559 7.259778 0.000000 8.665551 6.543152 3.342311 6.314736 5.848172 2.647698 6.880250 8.133060 11.605052 6.732254 8.632930 7.276369 9.386279 10.654322 4.588844 5.274096 5.707136 6.191240 5.914832 7.385989 7.611298 8.502821 2.144676 7.004261 9.462302 1.099163 7.150976 8.188817 8.362112 7.370170 4.644674 4.782388 5.481581 7.189772 5.102350 6.882790 7.612572 1.797466 0.000000 7.151885 5.579500 2.599793 6.201412 5.572753 3.226246 7.143950 7.775063 10.518196 5.787901 7.868950 5.911894 8.129400 9.650255 4.024135 4.985818 4.712320 5.563867 5.222283 6.254861 6.903275 7.513876 2.157257 7.149629 8.378291 1.102685 6.974277 8.388750 6.984684 7.536944 4.320459 4.795502 4.198984 6.650031 4.241683 6.048961 7.104059 1.778847 1.805415 0.000000 11.324305 6.235401 6.818610 3.340393 6.093673 6.325929 2.640802 5.900172 11.180604 6.568226 6.647870 9.039592 10.252943 9.751488 5.703614 4.587258 6.482215 5.330861 6.429583 7.856820 5.755157 7.865763 6.999382 2.144572 9.214878 8.354730 5.786139 1.099208 10.079819 5.819202 5.525330 4.614294 7.548405 4.846812 7.136043 7.059619 4.682146 8.415885 8.745345 9.105950 0.000000 10.060312 5.155719 6.438105 2.745252 5.992673 6.452178 3.119904 5.593947 9.686760 5.336075 5.168092 7.805956 8.849879 8.255463 5.107518 4.131860 5.489654 4.578826 5.920183 6.553064 4.364300 6.435585 6.942000 2.151821 7.761326 8.365916 5.763237 1.104955 8.768394 6.238404 5.001789 4.576436 6.593244 3.986399 6.663427 6.411541 3.286651 8.483283 8.925102 8.937244 1.794670 0.000000 9.935807 5.581330 5.966248 2.594751 6.307435 5.403560 3.232767 6.523741 9.634256 5.308413 5.199614 7.711413 8.765613 8.222165 4.718056 4.025289 5.472578 5.011110 6.322507 6.495341 4.406612 6.406059 6.152841 2.159006 7.710919 7.618352 6.371279 1.102570 8.667163 6.675038 4.278557 4.312925 6.527939 4.781183 6.841519 7.053098 3.414438 7.897379 8.002020 8.255477 1.805041 1.780697 0.000000 5.582031 7.090521 8.441093 7.556579 10.669142 9.189442 9.785835 10.907245 2.067191 5.006388 3.093634 4.947288 3.278386 1.016816 7.344307 8.109847 6.460660 8.219421 9.527559 4.210009 4.425223 2.837151 9.269521 8.631326 2.131312 10.434714 11.220424 8.355189 4.440723 12.366894 6.960479 9.145005 6.755576 8.345074 9.592316 9.792725 5.219284 11.089560 11.071940 10.182635 9.361806 7.849811 7.849485 0.000000 11.922848 6.232567 5.908352 5.711779 2.522172 6.314665 4.113055 3.291619 14.097551 8.159070 9.847158 9.880173 12.097923 12.814951 6.120419 4.928507 6.919484 4.829270 3.995029 9.429519 8.509207 10.355073 6.044383 5.254530 11.712670 6.318734 2.165071 6.577090 11.218897 1.101156 6.835102 4.097180 7.354479 4.875672 4.438165 4.395183 7.865740 5.497213 6.834876 7.098961 6.580939 7.078993 7.317088 12.920197 0.000000 11.816343 5.868750 5.898840 4.619777 2.824398 6.050311 2.609391 3.009540 13.412646 7.581897 8.950617 9.622905 11.650404 12.060186 5.697259 4.276872 6.559176 4.382249 4.132777 8.942701 7.647034 9.667261 6.067059 3.833825 11.075668 6.733500 2.123792 4.995462 10.935650 1.105780 6.251532 3.528664 7.233942 4.168625 4.821004 4.636730 6.844119 6.146048 7.234739 7.572608 4.877975 5.513082 5.814602 12.036634 1.787773 0.000000 12.628080 6.581896 7.041074 5.999348 3.319130 7.565454 4.157452 2.671790 14.403347 8.614899 10.043762 10.514813 12.584963 13.081136 6.930411 5.530883 7.530233 5.174086 4.580529 9.922097 8.756300 10.696837 7.379290 5.300631 12.074039 7.861388 2.147717 6.401393 11.821365 1.099958 7.646755 4.921647 8.107256 4.825124 5.344136 4.691483 8.006798 7.110668 8.447793 8.597011 6.268850 6.708750 7.327453 13.087277 1.809867 1.794630 0.000000 3.749225 7.778966 8.780081 9.026908 11.454732 9.831552 11.334130 11.981251 1.018898 5.756511 4.804172 4.372049 1.932069 1.904187 8.068942 9.155712 6.990489 9.132453 10.150863 4.460514 5.859921 3.701197 9.640312 10.302710 2.276439 10.493338 12.229124 10.360229 3.220948 13.482324 7.823895 10.162409 6.830943 9.500520 9.955429 10.347307 6.889371 11.186397 11.146943 9.961337 11.432494 9.963721 9.890348 2.803512 13.877999 13.315736 14.271910 0.000000 0.2527284 0.0774391 0.0714109 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= 320 320 320 320 320 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 18433 LenP2D= 55713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.37D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 315 315 316 316 316 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1593.40648284903 -1593.25333508837 0.153147760665 -1593.75205973506 -0.498724646697 -1593.81481800947 -0.062758274404 -1593.92753844041 -0.112720430949 -1593.93273107729 -0.005192636871 -1593.93340125189 -0.000670174608 -1593.93355027508 -0.000149023191 -1593.93356901001 -0.000018734929 -1593.93342433380 0.000144676213 -1593.93342798241 -0.000003648608 -1593.93342607202 0.000001910391 -1593.93342927283 -0.000003200818 -1593.93342938769 -0.000000114856 -1593.93342939038 -0.000000002689 -1593.93342939087 -0.000000000489 -1593.93342939100 -0.000000000129 -1593.93342939090 0.000000000094 -1593.93342939 18 1.588251132650e+03 -9.899502601559e+03 3.634832528855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09744898e+00 6.97909286e-01 -2.90056183e-02 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 9 8 8 8 8 8 8 8 8 7 7 7 7 7 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 0.033003134 0.012721070 0.040100382 0.002250558 -0.009196731 0.013357170 -0.004515474 -0.006082481 0.018541392 0.011982165 -0.003583421 -0.010627555 -0.014169135 0.015556688 0.012152769 0.014882097 0.036161338 -0.058833851 -0.059691048 0.018905177 0.021811723 0.019138950 -0.054178617 -0.039705484 0.051854353 -0.005307556 0.011551806 0.015479263 -0.001063465 -0.007392217 0.005513178 -0.004413498 -0.006752287 -0.000257829 -0.002593575 -0.004606207 -0.005867465 0.000304856 0.006345232 -0.030598280 0.016923571 0.007822782 0.003791343 -0.003095658 0.003863059 0.000811520 0.000468151 -0.000014702 0.013649904 -0.001160181 -0.007417606 -0.002599777 -0.010620702 0.006265626 0.001359212 -0.003131448 0.006172410 0.012513936 -0.001151219 -0.009817074 0.002647456 0.007495017 0.018526933 -0.014737177 0.005141271 0.009740877 -0.012268476 -0.027833070 0.045585757 0.046762540 -0.013420002 -0.018352607 -0.006749413 -0.010560090 -0.001123770 -0.004474152 0.013932118 0.019541189 -0.016339287 0.041414924 0.031599878 0.000305661 -0.001251572 -0.024566759 -0.034724014 -0.014555388 -0.049952129 -0.022170925 0.008639586 -0.007797145 -0.003072602 -0.005710257 0.006738820 0.007756432 -0.003523801 -0.002046132 0.000223152 0.003592707 -0.015737004 -0.006783903 0.007886752 0.003286377 0.005766279 -0.003638595 -0.004983467 0.003199720 0.000180485 -0.000673316 0.001651450 0.000136084 -0.001353093 0.001316158 -0.000947238 -0.005056749 0.000678171 0.001679514 -0.002208531 0.000601034 0.001441634 -0.002181604 -0.002438950 -0.000147650 0.001278461 -0.002128460 0.000176079 0.001366995 -0.001575491 0.000571781 0.004288009 -0.006980187 -0.006190128 0.005319566 0.003256188 -0.001722557 0.001499809 0.001862328 -0.004122570 0.001990200 0.000536090 -0.002184715 -0.001475981 -0.010650226 0.008057382 -0.016071952 0.059691048 0.016805034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1593.97566276911 -1593.97586727550 -0.000204506390 -1593.97604631749 -0.000179041993 -1593.97604002615 0.000006291342 -1593.97605036259 -0.000010336441 -1593.97605142861 -0.000001066018 -1593.97605200700 -0.000000578393 -1593.97605201531 -0.000000008305 -1593.97605201639 -0.000000001082 -1593.97605201649 -0.000000000099 -1593.97605201656 -0.000000000075 -1593.97605202 11 1.587216374766e+03 -9.826437511946e+03 3.598837926937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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-18.822334 -18.817506 -18.801994 -18.793162 -18.791962 -18.771012 -14.100864 -14.087913 -14.032819 -14.028918 -14.025127 -10.062198 -10.060121 -10.059646 -10.040229 -10.028430 -10.023031 -10.006123 -10.001761 -9.998868 -9.986041 -9.984840 -9.970858 -9.961539 -9.931650 -9.929998 -9.909786 -1.124374 -1.042588 -1.037413 -1.025652 -1.017710 -0.994999 -0.971640 -0.961896 -0.960049 -0.940991 -0.927611 -0.870828 -0.841130 -0.810434 -0.769517 -0.741820 -0.720963 -0.717702 -0.700065 -0.694630 -0.654662 -0.646441 -0.619842 -0.617697 -0.592467 -0.580823 -0.557349 -0.540444 -0.536198 -0.528301 -0.516037 -0.501064 -0.493825 -0.485937 -0.472323 -0.462889 -0.461174 -0.455550 -0.452724 -0.449977 -0.448002 -0.446449 -0.437340 -0.433729 -0.427235 -0.424799 -0.416505 -0.415397 -0.406905 -0.404459 -0.399462 -0.395376 -0.387813 -0.382843 -0.381728 -0.369218 -0.361233 -0.360686 -0.358678 -0.351026 -0.342196 -0.341520 -0.337924 -0.335475 -0.328480 -0.320097 -0.316261 -0.309720 -0.304844 -0.297015 -0.284350 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0.519934 0.530679 0.534659 0.540272 0.549647 0.552999 0.557273 0.566050 0.568767 0.579193 0.591457 0.604393 0.617752 0.624807 0.628192 0.641834 0.644397 0.649885 0.658560 0.663751 0.682294 0.693990 0.705507 0.711603 0.720238 0.729916 0.731030 0.745064 0.756605 0.766880 0.788037 0.800636 0.803883 0.816405 0.826430 0.829162 0.843042 0.850213 0.857204 0.863086 0.868335 0.883675 0.885519 0.892948 0.908647 0.910553 0.916878 0.940054 0.954157 0.962295 0.967758 0.974239 0.979839 0.997194 1.007378 1.012113 1.029417 1.039510 1.046643 1.049596 1.062266 1.066148 1.079876 1.082019 1.089684 1.096650 1.114235 1.118440 1.135477 1.149386 1.172124 1.180025 1.194938 1.206486 1.219288 1.250632 1.274264 1.275407 1.280007 1.305081 1.320677 1.358897 1.388443 1.424126 1.451442 1.458513 1.546127 1.618192 1.624228 1.633752 1.664974 1.719713 1.749509 1.790737 1.853392 1.889379 22.308778 22.340203 22.355580 22.357337 22.399255 22.399430 22.470709 22.503540 22.543879 22.573637 22.586178 22.587182 22.603547 22.611375 22.621767 22.694130 31.418370 31.461232 31.495515 31.513165 31.545007 41.445975 41.485576 41.493683 41.497651 41.503032 41.507811 41.521095 41.543266 52.955492 37.167485 29.115383 29.115426 29.118395 29.116006 29.116726 29.116633 29.116838 29.117002 22.045749 22.043754 22.045978 22.045798 22.047237 15.957879 15.957890 15.958641 15.958148 15.958829 15.955060 15.956882 15.953259 15.956851 15.957464 15.954904 15.957560 15.951277 15.954633 15.954639 15.954605 3.592299 2.424609 2.499584 2.354953 2.476398 2.149048 2.168854 2.833485 2.678101 2.813562 2.032093 2.128858 2.148341 2.250612 1.813363 1.723477 1.924147 1.588368 1.632695 1.598301 1.694654 1.803710 1.837607 1.740814 1.771308 1.823215 1.485391 1.893985 1.746363 1.780173 1.765104 1.805268 1.846557 1.660581 1.572862 1.845143 1.638846 2.204416 1.489896 1.643531 1.513263 1.604793 1.383531 1.656493 1.711118 1.663570 1.781523 1.725985 1.650920 1.450554 1.696974 1.561241 1.324741 1.393126 1.414979 1.485686 1.655668 1.450458 2.143620 1.748103 3.146065 2.157098 2.200399 1.712048 2.245883 2.117877 2.193741 1.811965 2.054959 2.355959 2.245812 2.307611 2.006838 2.026625 2.399893 2.343842 1.941329 2.322780 2.390570 2.011719 2.091324 2.087314 2.137448 2.265590 2.069775 2.251345 2.053962 2.500000 2.903680 2.289080 2.117469 2.087244 2.047145 1.866930 2.069607 1.564690 2.196412 2.133837 1.603930 1.598350 1.997019 1.294736 1.541469 1.446958 1.657068 1.793563 1.583133 1.457137 1.777160 1.738845 1.978758 1.809844 1.667750 1.600676 2.006386 1.420097 1.277191 1.551684 1.722842 1.744790 1.458864 1.611981 1.802745 1.563592 2.306656 1.891489 1.825169 1.684098 1.808816 1.470254 1.916501 1.516506 1.417678 1.591085 1.610540 1.721165 1.493344 1.690516 1.712159 1.602957 1.659675 1.579074 1.680840 1.854412 1.782301 1.815743 1.853812 1.691163 1.701435 1.486371 1.990282 2.046436 2.322718 1.775891 2.318544 2.296848 2.090339 2.136836 2.158129 2.181044 2.082346 2.670450 2.207013 2.062390 1.925865 2.118318 2.134608 2.066041 2.124336 1.952715 2.811893 1.972938 2.439024 3.066654 2.524036 2.848839 2.335295 2.369469 2.031565 2.489603 2.553153 3.102923 1.994524 2.179069 1.997642 2.353870 2.052060 2.839737 2.528527 2.315845 2.342815 2.500982 2.312445 2.514497 2.542839 2.369938 2.418189 2.459270 2.468617 2.139973 2.638527 2.421911 2.446263 2.427941 2.448308 2.351808 2.472993 2.636232 2.543196 2.497921 2.676465 2.642588 2.602839 2.525960 2.747367 2.876485 2.743338 2.805850 2.751953 2.788164 2.849649 2.855792 2.932644 3.103631 2.853319 2.869046 2.841718 2.947663 2.826880 2.940522 2.795271 2.767078 2.903049 2.819976 2.771834 2.803306 2.887870 2.651543 3.072936 2.746080 2.791564 2.776670 2.738109 2.807706 2.926087 2.923554 2.878799 2.851721 2.893300 2.664524 2.883866 2.929732 2.892830 2.906533 2.904613 2.974093 3.720543 3.281526 3.212174 3.074103 3.061241 3.357080 3.966679 3.454732 4.189978 3.928168 4.367773 5.151860 4.715067 5.159193 5.150904 5.046950 5.252062 5.310863 5.012844 6.271473 57.405603 57.404706 57.405123 57.404867 57.408221 57.406131 57.400470 57.408629 57.402473 57.399377 57.389599 57.388035 57.392978 57.389055 57.375179 57.394971 80.068898 80.072088 80.071708 80.070026 80.068567 105.848952 105.847188 105.845935 105.847559 105.844004 105.844083 105.845986 105.842813 135.438377 1.587216374766D+03 PT108665.700S Fri Mar 9 20:08:14 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F O O O O O O O O N N N N N 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 -0.104356 -0.230890 -0.278246 -0.296898 -0.249065 -0.195633 -0.220453 -0.218622 -0.392080 -0.178220 -0.066401 -0.058891 -0.116953 -0.283121 -0.136589 -0.117038 -0.164744 -0.071657 -0.381660 0.153963 -0.179224 -0.109413 0.309659 0.345850 0.186756 -0.782421 0.317748 -0.786973 -0.002930 -0.797633 0.313841 0.324914 0.303834 0.298710 0.252864 0.245116 0.302059 0.266330 0.252669 0.257135 0.254796 0.263016 0.261983 0.334890 0.252433 0.297211 0.237854 0.386479 0.00000 -18.80199 -18.79316 -18.79196 -18.77101 -14.10086 -14.08791 -14.03282 -14.02892 -14.02513 -10.06220 -10.06012 -10.05965 -10.04023 -10.02843 -10.02303 -10.00612 -10.00176 -9.99887 -9.98604 -9.98484 -9.97086 -9.96154 -9.93165 -9.93000 -9.90979 -1.12437 -1.04259 -1.03741 -1.02565 -1.01771 -0.99500 -0.97164 -0.96190 -0.96005 -0.94099 -0.92761 -0.87083 -0.84113 -0.81043 -0.76952 -0.74182 -0.72096 -0.71770 -0.70007 -0.69463 -0.65466 -0.64644 -0.61984 -0.61770 -0.59247 -0.58082 -0.55735 -0.54044 -0.53620 -0.52830 -0.51604 -0.50106 -0.49383 -0.48594 -0.47232 -0.46289 -0.46117 -0.45555 -0.45272 -0.44998 -0.44800 -0.44645 -0.43734 -0.43373 -0.42724 -0.42480 -0.41651 -0.41540 -0.40690 -0.40446 -0.39946 -0.39538 -0.38781 -0.38284 -0.38173 -0.36922 -0.36123 -0.36069 -0.35868 -0.35103 -0.34220 -0.34152 -0.33792 -0.33547 -0.32848 -0.32010 -0.31626 -0.30972 -0.30484 -0.29701 -0.28435 -0.27794 -0.26686 -0.26370 -0.25952 -0.25719 -0.25097 -0.24207 -0.23759 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AuxInfo=1/0/N:30,28,26,19,21,27,24,23,18,22,16,15,25,20,17,29,1,11,13,12,14,10,8,7,6,9,5,4,3,2/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:48FOOOOO1O1O1ONN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s9;s3;s4s15;s2s10s15;s2s16;s5s18;s10s12;s10s11;s11s20;s3s6;s4s7;s13s14s22;s23;s5s8;s24;s1s12s13;s27;s15;s16;s17;s18;s19;s19;s21;s26;s26;s26;s28;s28;s28;s14;s30;s30;s30;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000274893 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H18FN5O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 409.19830319999977 0 1 AuxInfo=1/0/N:30,28,26,19,21,27,24,23,18,22,16,15,25,20,17,29,1,11,13,12,14,10,8,7,6,9,5,4,3,2/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:48FOOOOO1O1O1ONN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s9;s3;s4s15;s2s10s15;s2s16;s5s18;s10s12;s10s11;s11s20;s3s6;s4s7;s13s14s22;s23;s5s8;s24;s1s12s13;s27;s15;s16;s17;s18;s19;s19;s21;s26;s26;s26;s28;s28;s28;s14;s30;s30;s30;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16199.inp" -scrdir="/scratch/" chk=000274893-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 000274893 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 19 16 16 16 16 16 16 16 16 14 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 2 2 2 2 2 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 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| 0.000141 0.000044 0.133802 0.025010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.722313e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3046.4071074345 336 792 336 111 111 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.19830319999977 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4.488628 7.659310 6.551298 6.737127 7.976487 4.618544 2.296035 0.000000 2.312842 4.038106 4.669223 5.927677 7.424097 6.246011 8.079444 8.357728 4.962003 2.484437 3.654493 0.000000 2.305165 6.041743 6.935464 7.534177 9.653922 8.169041 9.819513 10.330399 2.612871 4.090013 3.794298 2.440981 0.000000 4.605355 6.835877 8.069781 7.633312 10.484376 8.960494 9.916294 10.854856 1.433310 4.719750 3.197335 4.206771 2.301998 0.000000 6.447638 2.426796 1.483824 2.430120 4.003132 2.741391 4.181567 5.437700 8.318886 2.531948 4.464124 4.264674 6.317683 7.101198 0.000000 7.743478 2.417652 2.469945 1.488455 2.948922 3.337428 2.740246 4.130958 9.310262 3.413527 5.048932 5.491628 7.467119 8.004636 1.542542 0.000000 5.313684 1.475389 2.417068 3.175525 4.521239 4.197237 5.104671 5.559525 7.295521 1.464595 3.713650 3.068511 5.187685 6.124280 1.550791 2.463383 0.000000 7.574447 1.487135 3.142525 2.490801 2.479794 4.669187 3.391018 3.160269 9.331355 3.496604 5.230405 5.383276 7.413582 8.065511 2.435584 1.540400 2.430661 0.000000 8.106019 2.465996 3.308187 3.821410 1.486493 5.026592 4.093383 2.741585 10.459561 4.671359 6.623748 6.107888 8.338467 9.274368 3.290259 2.570658 3.356666 1.544575 0.000000 3.511846 3.474491 4.516034 4.911367 7.022974 5.885223 7.156457 7.770910 4.782438 1.398131 2.331666 1.369026 2.710955 3.697909 3.696871 4.762064 2.533103 4.756474 5.777839 0.000000 5.750165 3.123781 4.594518 3.233549 6.333898 5.492059 5.505179 6.751496 5.814570 1.411045 1.344438 3.589166 4.525523 4.429625 3.235763 3.709797 2.594800 3.932495 5.351890 2.250404 0.000000 4.095896 4.429800 5.687494 5.337835 8.019611 6.749264 7.635549 8.530315 3.758221 2.238750 1.406564 2.495291 2.425291 2.481448 4.662663 5.558136 3.659568 5.627511 6.834430 1.419056 2.171405 0.000000 7.495427 4.567888 1.418307 4.262240 4.521303 1.246982 5.202275 6.611773 10.007627 4.732214 6.634490 5.722894 7.861206 8.929699 2.458892 3.233977 3.708666 4.254498 4.339233 5.574019 5.535832 6.643187 0.000000 9.639433 4.274610 4.774186 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7.955697 9.157164 8.704548 4.785490 3.778510 5.472578 4.540801 5.785643 6.761189 4.657447 6.773933 6.310683 1.508599 8.131869 7.724213 5.545042 0.000000 1.392343 5.289678 5.954660 7.097678 8.755505 7.392255 9.310662 9.606469 3.961114 3.588552 4.086111 1.342729 1.349453 3.534404 5.547945 6.780463 4.380731 6.672229 7.419508 2.233095 4.422692 2.704129 6.924161 8.491329 2.335937 7.600146 9.705034 8.984055 0.000000 11.766470 5.813880 5.989254 5.170217 2.398912 6.477526 3.446612 2.472889 13.640175 7.769729 9.296044 9.648076 11.763227 12.325208 5.936931 4.581925 6.637410 4.369331 3.771713 9.080410 7.979767 9.903337 6.283654 4.590935 11.283058 6.782902 1.506854 5.836309 10.970473 0.000000 6.538239 3.319636 2.127804 2.506741 4.918447 2.417810 4.430248 6.310207 8.006088 2.649768 4.175749 4.401375 6.188311 6.777204 1.102040 2.203678 2.242508 3.372222 4.346207 3.710203 3.078828 4.462318 2.581445 3.761432 5.718930 4.030034 5.884121 4.594147 5.565559 6.644796 0.000000 8.592302 3.349259 2.605336 2.121053 2.492820 3.012746 2.390981 4.041792 10.335128 4.449431 6.092346 6.398268 8.449461 9.039127 2.225044 1.101615 3.401111 2.209703 2.671278 5.762592 4.764125 6.598286 2.971425 2.558857 7.967473 4.103782 3.331644 4.012541 7.704716 3.893115 2.771109 0.000000 4.603489 2.119365 2.406888 4.218109 4.919341 4.458147 6.028782 6.141445 7.282625 2.065749 4.335483 2.562543 4.931536 6.262150 2.200356 3.312765 1.104466 3.160386 3.670118 2.567058 3.424928 3.922892 3.726862 5.554092 4.946869 4.501108 6.002020 6.552900 3.900972 7.198073 2.874942 4.087325 0.000000 8.264967 2.094532 4.206926 2.574597 2.816901 5.520904 3.121751 2.620617 9.607689 4.018436 5.370131 6.059965 7.892441 8.300315 3.342230 2.205257 3.249859 1.102043 2.179585 5.289378 4.131253 5.957332 5.245328 3.016557 7.311333 6.291118 2.922386 4.126500 7.282827 4.191363 4.130990 2.802732 4.074655 0.000000 7.590749 2.708853 2.654245 4.280781 2.062860 4.589735 4.784997 3.776721 10.353106 4.631496 6.781250 5.722623 8.076913 9.240079 3.084800 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6.647870 9.039592 10.252943 9.751488 5.703613 4.587258 6.482216 5.330861 6.429583 7.856820 5.755156 7.865763 6.999383 2.144572 9.214878 8.354731 5.786139 1.099208 10.079819 5.819202 5.525330 4.614294 7.548405 4.846812 7.136044 7.059618 4.682146 8.415886 8.745345 9.105950 0.000000 10.060312 5.155719 6.438104 2.745253 5.992673 6.452177 3.119903 5.593947 9.686760 5.336074 5.168092 7.805956 8.849879 8.255463 5.107518 4.131861 5.489654 4.578825 5.920183 6.553064 4.364300 6.435585 6.942000 2.151821 7.761325 8.365916 5.763237 1.104955 8.768394 6.238403 5.001788 4.576436 6.593244 3.986399 6.663428 6.411541 3.286651 8.483283 8.925102 8.937244 1.794670 0.000000 9.935807 5.581331 5.966248 2.594752 6.307435 5.403560 3.232767 6.523741 9.634257 5.308413 5.199614 7.711413 8.765614 8.222165 4.718056 4.025290 5.472579 5.011110 6.322508 6.495341 4.406612 6.406060 6.152841 2.159006 7.710919 7.618352 6.371279 1.102570 8.667163 6.675037 4.278557 4.312926 6.527939 4.781183 6.841520 7.053098 3.414438 7.897380 8.002020 8.255477 1.805041 1.780697 0.000000 5.582031 7.090521 8.441094 7.556579 10.669143 9.189442 9.785835 10.907246 2.067191 5.006389 3.093635 4.947288 3.278387 1.016816 7.344308 8.109847 6.460660 8.219421 9.527560 4.210009 4.425224 2.837152 9.269521 8.631326 2.131312 10.434714 11.220424 8.355189 4.440724 12.366894 6.960479 9.145005 6.755576 8.345074 9.592317 9.792725 5.219284 11.089560 11.071941 10.182635 9.361806 7.849811 7.849486 0.000000 11.922847 6.232567 5.908351 5.711780 2.522172 6.314666 4.113056 3.291619 14.097551 8.159069 9.847157 9.880173 12.097923 12.814951 6.120418 4.928507 6.919484 4.829270 3.995029 9.429519 8.509207 10.355073 6.044384 5.254530 11.712670 6.318734 2.165071 6.577091 11.218897 1.101156 6.835103 4.097180 7.354479 4.875672 4.438165 4.395182 7.865740 5.497213 6.834875 7.098961 6.580939 7.078993 7.317088 12.920197 0.000000 11.816342 5.868750 5.898839 4.619777 2.824397 6.050311 2.609391 3.009540 13.412646 7.581897 8.950617 9.622905 11.650404 12.060186 5.697259 4.276872 6.559177 4.382249 4.132777 8.942700 7.647034 9.667260 6.067059 3.833825 11.075668 6.733500 2.123791 4.995462 10.935649 1.105779 6.251533 3.528664 7.233942 4.168625 4.821004 4.636729 6.844119 6.146048 7.234739 7.572607 4.877975 5.513082 5.814603 12.036634 1.787773 0.000000 12.628080 6.581896 7.041073 5.999348 3.319131 7.565455 4.157452 2.671791 14.403347 8.614899 10.043762 10.514813 12.584963 13.081136 6.930410 5.530883 7.530233 5.174086 4.580529 9.922097 8.756299 10.696837 7.379291 5.300631 12.074039 7.861389 2.147716 6.401393 11.821365 1.099958 7.646756 4.921647 8.107257 4.825124 5.344136 4.691482 8.006798 7.110668 8.447793 8.597012 6.268850 6.708750 7.327453 13.087278 1.809868 1.794630 0.000000 3.749224 7.778966 8.780081 9.026907 11.454732 9.831552 11.334130 11.981250 1.018898 5.756511 4.804172 4.372048 1.932068 1.904187 8.068942 9.155711 6.990488 9.132453 10.150862 4.460513 5.859921 3.701196 9.640312 10.302710 2.276439 10.493337 12.229124 10.360228 3.220948 13.482323 7.823894 10.162408 6.830942 9.500519 9.955429 10.347307 6.889370 11.186396 11.146943 9.961337 11.432494 9.963721 9.890348 2.803511 13.877999 13.315736 14.271909 0.000000 C16H18FN5O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.19830319999977 AuxInfo=1/0/N:30,28,26,19,21,27,24,23,18,22,16,15,25,20,17,29,1,11,13,12,14,10,8,7,6,9,5,4,3,2/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:48FOOOOO1O1O1ONN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s9;s3;s4s15;s2s10s15;s2s16;s5s18;s10s12;s10s11;s11s20;s3s6;s4s7;s13s14s22;s23;s5s8;s24;s1s12s13;s27;s15;s16;s17;s18;s19;s19;s21;s26;s26;s26;s28;s28;s28;s14;s30;s30;s30;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2527283 0.0774391 0.0714109 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= 23436 NPrTT= 121962 LenC2= 18433 LenP2D= 55713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.37D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 314 314 315 315 315 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1593.43985091926 -1593.15305626456 0.286794654701 -1593.74465851800 -0.591602253443 -1593.82606094280 -0.081402424803 -1593.96812015166 -0.142059208861 -1593.97480091990 -0.006680768242 -1593.97580918353 -0.001008263625 -1593.97602994616 -0.000220762625 -1593.97606614921 -0.000036203057 -1593.97596283688 0.000103312333 -1593.97596532368 -0.000002486799 -1593.97596438700 0.000000936680 -1593.97596760756 -0.000003220563 -1593.97596793336 -0.000000325799 -1593.97596794090 -0.000000007540 -1593.97596794111 -0.000000000214 -1593.97596794120 -0.000000000083 -1593.97596794118 0.000000000015 -1593.97596794 18 1.587216735553e+03 -9.826437764806e+03 3.598837953878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 5.91D+02 1.24D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 2.74D+02 2.39D+00. 144 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 1.16D+00 1.02D-01. 144 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 9.46D-04 2.55D-03. 122 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 2.37D-07 3.49D-05. 20 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 2.35D-11 5.91D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 4.51D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 721 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.423 3.484 232.147 4.167 -17.976 162.679 556.619 24.809 442.861 9.254 -52.419 295.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9367S Fri Mar 9 20:47:37 2018 -24.28586 -18.83848 -18.83829 -18.82234 -18.81749 -18.80198 -18.79315 -18.79197 -18.77101 -14.10087 -14.08791 -14.03282 -14.02891 -14.02514 -10.06220 -10.06012 -10.05964 -10.04021 -10.02842 -10.02303 -10.00612 -10.00177 -9.99886 -9.98604 -9.98484 -9.97086 -9.96154 -9.93165 -9.93000 -9.90979 -1.12437 -1.04259 -1.03741 -1.02565 -1.01770 -0.99499 -0.97164 -0.96190 -0.96005 -0.94098 -0.92761 -0.87083 -0.84113 -0.81043 -0.76951 -0.74182 -0.72097 -0.71770 -0.70006 -0.69463 -0.65466 -0.64644 -0.61984 -0.61770 -0.59247 -0.58082 -0.55735 -0.54044 -0.53620 -0.52830 -0.51603 -0.50106 -0.49382 -0.48593 -0.47232 -0.46289 -0.46118 -0.45555 -0.45273 -0.44998 -0.44801 -0.44645 -0.43734 -0.43373 -0.42723 -0.42480 -0.41650 -0.41540 -0.40690 -0.40446 -0.39946 -0.39538 -0.38782 -0.38284 -0.38173 -0.36922 -0.36124 -0.36069 -0.35868 -0.35103 -0.34219 -0.34152 -0.33793 -0.33547 -0.32848 -0.32009 -0.31626 -0.30972 -0.30485 -0.29701 -0.28435 -0.27794 -0.26686 -0.26370 -0.25952 -0.25719 -0.25098 -0.24206 -0.23758 -0.23578 -0.19780 -0.07748 -0.07663 -0.07542 -0.06024 -0.05508 -0.03307 -0.01561 -0.01044 0.01137 0.04121 0.04815 0.05479 0.05787 0.06583 0.07226 0.07726 0.08250 0.09023 0.09289 0.09421 0.09884 0.10028 0.10641 0.10975 0.11276 0.11884 0.12059 0.12796 0.13186 0.13824 0.14362 0.14511 0.15004 0.15149 0.15579 0.15734 0.15971 0.16142 0.17304 0.17526 0.18109 0.18450 0.19192 0.19854 0.20110 0.20365 0.20961 0.21601 0.22535 0.22680 0.23006 0.23380 0.24105 0.24217 0.24685 0.24785 0.25544 0.25931 0.26521 0.26761 0.27327 0.27743 0.28130 0.28371 0.29099 0.29861 0.30126 0.30543 0.31544 0.31911 0.31950 0.33104 0.33624 0.33998 0.34485 0.35366 0.35904 0.36868 0.37278 0.37790 0.38111 0.38570 0.38664 0.39087 0.40033 0.41039 0.41705 0.42616 0.43253 0.44536 0.45982 0.46730 0.47011 0.47394 0.47946 0.48248 0.49394 0.50187 0.50428 0.51993 0.53067 0.53467 0.54030 0.54965 0.55299 0.55728 0.56605 0.56877 0.57919 0.59147 0.60441 0.61774 0.62482 0.62820 0.64183 0.64441 0.64988 0.65856 0.66373 0.68229 0.69397 0.70552 0.71160 0.72022 0.72992 0.73101 0.74508 0.75661 0.76686 0.78805 0.80066 0.80389 0.81639 0.82644 0.82916 0.84303 0.85020 0.85721 0.86308 0.86835 0.88366 0.88553 0.89296 0.90866 0.91056 0.91688 0.94006 0.95415 0.96230 0.96777 0.97426 0.97987 0.99720 1.00736 1.01212 1.02943 1.03951 1.04659 1.04961 1.06226 1.06617 1.07987 1.08203 1.08966 1.09672 1.11424 1.11846 1.13550 1.14939 1.17211 1.18001 1.19493 1.20650 1.21926 1.25067 1.27426 1.27542 1.28000 1.30507 1.32069 1.35891 1.38845 1.42413 1.45139 1.45853 1.54611 1.61823 1.62423 1.63373 1.66497 1.71975 1.74952 1.79074 1.85337 1.88938 22.30878 22.34020 22.35558 22.35735 22.39926 22.39943 22.47070 22.50354 22.54388 22.57364 22.58618 22.58718 22.60355 22.61138 22.62177 22.69413 31.41837 31.46124 31.49552 31.51316 31.54501 41.44597 41.48559 41.49369 41.49765 41.50304 41.50781 41.52110 41.54328 52.95549 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F O O O O O O O O N N N N N 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 -0.151397 -0.248852 -0.275463 -0.293295 -0.262718 -0.225551 -0.237703 -0.245357 -0.363464 -0.172599 -0.070763 -0.052184 -0.226388 -0.321847 -0.155979 -0.057958 -0.129479 -0.102286 -0.365599 0.166978 -0.197440 -0.094970 0.302724 0.313524 0.312737 -0.755450 0.327972 -0.758691 -0.005686 -0.767040 0.315631 0.316068 0.298090 0.305721 0.257898 0.260369 0.298949 0.255476 0.253502 0.258289 0.255938 0.255106 0.256760 0.359822 0.242946 0.284020 0.243507 0.396134 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 25 26 27 28 29 30 F O O O O O O O O N N N N N C C C C C C C C C C C C C C C C -0.151397 -0.248852 -0.275463 -0.293295 -0.262718 -0.225551 -0.237703 -0.245357 0.032670 -0.172599 -0.070763 -0.052184 -0.226388 0.037976 0.159652 0.258110 0.168611 0.203435 0.152667 0.166978 0.101508 -0.094970 0.302724 0.313524 0.312737 0.011817 0.327972 0.009112 -0.005686 0.003434 0.00000 1.61675095e+00 -1.52670255e-01 1.17490574e+00 3.29422680e+02 3.48432281e+00 2.32146508e+02 4.16682461e+00 -1.79763545e+01 1.62679250e+02 -23.8021 -5.9663 -3.3269 -0.0010 -0.0009 -0.0008 2.3931 14.7878 19.3385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.6648 14.5726 19.3083 23.8310 26.8699 33.9745 35.7878 47.2266 55.7914 70.1105 74.1754 75.9787 89.9316 104.2625 105.8894 115.3274 116.3711 129.0811 156.8712 163.1324 178.5121 198.7810 208.2793 217.5460 222.2013 261.6827 275.9550 290.7679 314.9064 333.3823 349.7039 364.9819 387.5535 401.6801 407.7898 423.7792 451.7531 469.1004 480.4410 519.1702 540.7950 562.6652 563.3304 565.4475 569.2652 605.3699 620.5054 626.2915 640.4112 651.4027 657.5381 682.6471 706.5330 729.5913 763.4263 766.6972 771.3250 782.9739 794.0734 821.4242 834.6534 849.2373 861.3848 884.1603 945.0705 955.4319 959.9200 969.0125 978.1379 990.2503 993.5531 1000.7576 1003.2843 1029.7301 1042.1692 1043.8366 1045.9496 1048.5970 1064.8928 1088.4331 1097.4026 1140.7684 1163.9100 1177.1838 1184.8409 1190.8094 1200.4150 1218.3705 1237.3219 1256.2089 1276.8083 1282.8913 1294.2115 1304.1325 1313.9569 1323.5998 1336.1911 1358.4963 1359.8963 1381.9136 1382.1941 1384.9476 1387.2797 1388.6866 1409.8639 1439.2575 1450.8705 1451.3990 1451.7592 1452.9673 1453.5055 1454.6849 1458.8701 1462.3945 1494.9535 1544.3747 1636.3363 1659.1718 1661.6887 1668.3914 3005.7064 3007.5899 3008.5087 3048.6754 3050.8576 3073.1856 3078.2382 3087.7032 3097.0601 3097.5877 3101.5635 3132.1216 3141.8897 3145.2662 3145.9969 3148.0632 3249.9962 3643.1455 1.1077 7.0630 7.0563 1.5155 6.6065 3.5426 7.6557 4.7917 6.4742 4.1070 3.8495 4.0659 4.1994 6.4325 5.3457 4.0332 1.1769 8.6114 8.0243 6.8794 8.0960 7.6580 8.3255 7.2734 8.4534 5.8704 4.5262 3.2717 4.5399 5.6109 4.0792 4.1399 3.6451 1.3543 7.3668 5.3415 4.0156 10.9876 5.2524 3.9730 1.3883 3.2137 3.2779 3.2964 9.2856 6.0001 7.0985 5.1973 3.1777 5.8603 4.6478 11.7112 5.9909 4.6720 8.0136 6.4627 7.1253 5.0847 9.9331 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