Gaussian 09 GINC-KIMIK2020 CBGUSER 000135810 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 423.1671095999998 0 1 AuxInfo=1/0/N:30,27,26,29,20,28,23,22,24,18,16,17,15,19,21,25,1,2,3,14,13,11,10,12,9,8,6,5,7,4/E:(17,18,19)/CRV:6.3,7.3,8.3,9.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:50FFFOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s5;s14s15;s6s15;s4s17;s4s7s16;s8s18;s9s14;s5s10;s6s11;s7s12;s1s2s3s21;s22;s23;s8s13;s24;s28;s15;s16;s17;s18;s19;s20;s20;s14;s26;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23554.inp" -scrdir="/scratch/" chk=000135810.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135810 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 19 19 19 16 16 16 16 16 16 16 16 16 16 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 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 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 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 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 23 24 26 26 26 27 27 27 28 29 29 29 30 30 30 25 25 25 18 19 15 22 17 23 19 24 20 28 21 22 23 24 28 16 21 38 16 17 31 19 32 18 33 20 34 35 36 37 25 26 27 29 39 40 41 42 43 44 30 45 46 47 48 49 50 1.3573 1.3575 1.3573 1.4306 1.4306 1.4254 1.3654 1.4254 1.3658 1.4253 1.3661 1.4158 1.3702 1.2278 1.2235 1.2236 1.2237 1.2235 1.4482 1.3824 1.0157 1.5321 1.5298 1.0996 1.5315 1.0975 1.5342 1.0982 1.5262 1.0974 1.0974 1.0962 1.0959 1.5004 1.4986 1.4986 1.4986 1.0929 1.0937 1.0929 1.0929 1.0938 1.0929 1.4987 1.0929 1.0937 1.093 1.0929 1.0938 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 18 15 17 19 20 16 16 21 5 5 5 16 16 17 14 14 14 15 15 19 6 6 6 15 15 18 4 4 4 17 17 20 4 4 4 7 7 16 8 8 8 18 18 36 9 9 14 5 5 10 6 6 11 7 7 12 1 1 1 2 2 3 22 22 22 39 39 40 23 23 23 42 42 43 8 8 13 24 24 24 45 45 46 28 28 28 48 48 49 4 5 6 7 8 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 19 22 23 24 28 21 38 38 16 17 31 17 31 31 15 19 32 19 32 32 15 18 33 18 33 33 17 20 34 20 34 34 7 16 35 16 35 35 18 36 37 36 37 37 14 25 25 10 26 26 11 27 27 12 29 29 2 3 21 3 21 21 39 40 41 40 41 41 42 43 44 43 44 44 13 30 30 45 46 47 46 47 47 48 49 50 49 50 50 114.2391 115.6249 115.6466 115.6809 116.0188 123.1718 118.2654 118.4612 109.724 110.4937 109.3474 111.3907 109.2365 106.5772 111.4666 110.0262 107.0983 110.7011 108.3833 109.0553 108.0691 110.2739 110.1759 110.1634 109.7565 108.4009 111.0571 107.0005 108.6129 111.9968 110.002 108.0378 112.3803 110.9243 107.066 109.4895 107.7251 109.1318 108.5559 111.912 106.5556 112.3283 110.1321 107.1931 126.1061 121.9931 111.9005 126.2356 109.7041 124.0603 126.2123 109.7277 124.06 126.1755 109.7702 124.0543 106.9113 106.7927 111.9097 106.7828 112.0309 112.0577 109.786 109.3825 109.7816 108.5917 110.6545 108.6129 109.7765 109.3662 109.819 108.5908 110.6744 108.5812 125.8402 110.1051 124.0547 109.8272 109.3658 109.7642 108.6141 110.6662 108.5709 109.7534 109.3851 109.8043 108.595 110.6592 108.6125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 18 22 22 22 15 15 23 23 23 17 17 24 24 24 19 19 28 28 28 20 20 21 21 21 38 38 38 16 16 38 38 5 5 5 17 17 17 31 31 31 5 5 5 16 16 16 31 31 31 14 14 14 15 15 15 32 32 32 6 6 6 15 15 15 33 33 33 4 4 4 17 17 17 34 34 34 9 9 9 14 14 14 5 5 5 10 10 10 6 6 6 11 11 11 7 7 7 12 12 12 8 8 8 13 13 13 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 18 18 18 19 19 19 15 15 15 22 22 17 17 17 23 23 19 19 19 24 24 20 20 20 28 28 16 16 16 16 16 16 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 17 20 34 7 16 35 16 17 31 10 26 15 18 33 11 27 4 16 35 12 29 18 36 37 13 30 15 19 32 15 19 32 9 25 9 25 14 19 32 14 19 32 14 19 32 6 18 33 6 18 33 6 18 33 4 7 35 4 7 35 4 7 35 4 20 34 4 20 34 4 20 34 8 36 37 8 36 37 8 36 37 1 2 3 1 2 3 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 50 59.459 -178.0336 -61.6337 64.0203 -58.9173 -177.8919 -88.6185 148.1764 31.1725 0.0014 179.977 88.3753 -151.1577 -31.5377 -0.0022 179.9759 57.3428 -178.9168 -60.3549 0.0063 179.9786 89.9962 -34.5434 -151.4131 0.0034 179.9803 147.7971 -88.9992 29.4043 -35.9281 87.2756 -154.3209 -0.0114 -179.8216 -176.2794 3.9105 -51.1664 -173.9845 66.4534 71.5089 -51.3092 -170.8713 -171.0252 66.1568 -53.4054 -65.7711 173.6928 54.4054 171.9968 51.4607 -67.8268 52.9325 -67.6036 173.1089 -70.0601 165.3479 47.6631 53.5907 -71.0013 171.3139 172.7481 48.1561 -69.5288 -173.5479 66.886 -53.2754 -54.3467 -173.9128 65.9258 65.7628 -53.8033 -173.9647 57.6069 -178.1005 -58.7004 179.526 -56.1814 63.2187 -59.1735 65.1191 -175.4808 -179.8207 60.1142 -59.8892 -0.0015 -120.0666 119.9299 60.7411 179.8024 -61.113 -119.2826 -0.2213 118.8633 61.2746 -179.6807 -60.6222 -118.7466 0.298 119.3565 -61.0715 179.8252 60.8125 118.9015 -0.2018 -119.2145 61.0679 -179.8849 -60.7855 -118.9547 0.0925 119.1919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 260 300 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 19997 LenP2D= 60126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.15D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00062 0.00118 0.00162 0.00194 0.00423 0.00568 0.00620 0.00749 0.00832 0.00910 0.01267 0.01281 0.01411 0.01552 0.02043 0.02118 0.02149 0.02735 0.02881 0.02973 0.03133 0.03435 0.03864 0.04286 0.04342 0.04416 0.04523 0.04566 0.04816 0.04994 0.05160 0.05446 0.05680 0.05742 0.05907 0.06372 0.06815 0.07228 0.07274 0.07301 0.07349 0.07408 0.07498 0.07528 0.07581 0.07726 0.07893 0.08007 0.09197 0.10641 0.10765 0.10976 0.11732 0.12498 0.13997 0.15554 0.15665 0.15885 0.15987 0.15995 0.15999 0.16004 0.16014 0.16085 0.16440 0.16473 0.16503 0.16577 0.16658 0.17202 0.17643 0.18284 0.19128 0.20475 0.21461 0.22477 0.23936 0.24480 0.24619 0.24919 0.24952 0.25001 0.25011 0.25024 0.25046 0.25215 0.25342 0.25511 0.25973 0.26902 0.27500 0.27649 0.28512 0.29011 0.29227 0.29586 0.30419 0.31778 0.32423 0.32554 0.32568 0.32915 0.33675 0.33769 0.33947 0.34008 0.34024 0.34133 0.34223 0.34343 0.34359 0.34389 0.34391 0.34432 0.34477 0.34478 0.34492 0.34500 0.34585 0.34701 0.34953 0.35826 0.37777 0.39169 0.39493 0.41571 0.41862 0.43779 0.44780 0.45065 0.47991 0.48101 0.49713 0.50674 0.51704 0.52038 0.52978 0.53653 0.89681 0.91860 0.93700 0.93927 0.94680 RFO step: Lambda=-1.11238682D-08. 1 2 0.00073239 0.00000050 0.00000046 0.00000001 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 A87 A88 A89 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 2.70189 2.64909 2.65177 2.80880 2.71906 2.80898 2.67741 2.79858 2.67532 2.80449 2.69731 2.81014 2.64952 2.37951 2.35662 2.36093 2.34727 2.36675 2.78561 2.58683 1.93506 2.92123 2.90044 2.08503 2.93310 2.08922 2.93209 2.09108 2.90180 2.09121 2.08009 2.08168 2.07987 2.93833 2.85134 2.84289 2.85237 2.08261 2.07750 2.08846 2.08111 2.07839 2.08932 2.85530 2.08633 2.07704 2.08523 2.08099 2.07858 2.08896 1.99439 2.03244 2.05207 2.03783 2.02981 2.10893 2.07252 2.08923 1.91219 1.85021 1.91114 1.97862 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-0.00037 -0.00039 0.00007 0.00014 -0.00023 -0.00017 -0.00021 0.00014 0.00014 -0.00025 -0.00024 -0.00027 0.00007 0.00022 -0.00052 -0.00050 -0.00050 0.00010 0.00020 0.00034 0.00034 0.00035 0.00031 0.00031 0.00031 0.00011 0.00019 0.00015 0.00022 0.00004 -0.00002 0.00005 0.00003 -0.00003 0.00004 0.00003 -0.00003 0.00004 -0.00025 -0.00019 -0.00032 -0.00021 -0.00015 -0.00028 -0.00022 -0.00016 -0.00029 0.00009 0.00009 0.00009 0.00008 0.00008 0.00009 0.00004 0.00004 0.00005 0.00028 0.00023 0.00037 0.00028 0.00022 0.00036 0.00039 0.00033 0.00048 -0.00023 -0.00025 -0.00021 -0.00013 -0.00015 -0.00011 -0.00030 -0.00032 -0.00028 -0.00106 -0.00111 -0.00111 -0.00113 -0.00118 -0.00118 0.00131 0.00122 0.00135 0.00139 0.00130 0.00143 0.00057 0.00053 0.00056 0.00057 0.00053 0.00056 0.00177 0.00159 0.00176 0.00193 0.00175 0.00192 -0.00129 -0.00146 -0.00146 -0.00119 -0.00136 -0.00136 2.70189 2.64903 2.65182 2.80869 2.71905 2.80898 2.67743 2.79869 2.67535 2.80450 2.69735 2.81021 2.64954 2.37951 2.35661 2.36092 2.34725 2.36674 2.78560 2.58683 1.93507 2.92123 2.90043 2.08502 2.93311 2.08923 2.93212 2.09107 2.90180 2.09121 2.08009 2.08168 2.07987 2.93834 2.85134 2.84290 2.85237 2.08263 2.07749 2.08845 2.08112 2.07838 2.08932 2.85531 2.08631 2.07704 2.08525 2.08101 2.07860 2.08893 1.99444 2.03247 2.05202 2.03784 2.02979 2.10899 2.07250 2.08919 1.91216 1.85023 1.91116 1.97861 1.88743 1.92362 1.92100 1.93469 1.90245 1.91487 1.91354 1.87667 1.84738 1.87129 1.90477 1.94707 1.95062 1.93828 1.92820 1.84274 1.90696 1.96848 1.88790 1.92904 1.93889 1.96157 1.84883 1.82310 1.92084 1.97255 1.94215 1.90328 1.82528 1.94935 1.90917 1.93089 2.19980 2.09770 1.98568 2.13512 1.92253 2.22549 2.13734 1.92088 2.22446 2.14199 1.91214 2.22896 1.86537 1.86266 1.96115 1.88127 1.94831 1.94035 1.93086 1.91419 1.91582 1.92703 1.87471 1.90063 1.94220 1.91954 1.87593 1.93263 1.88645 1.90559 2.14766 1.92735 2.20790 1.91858 1.91474 1.92509 1.91373 1.87164 1.91965 1.93435 1.91775 1.90729 1.93257 1.87691 1.89396 0.99393 3.12724 -1.08103 1.01220 -1.02339 3.09775 -1.55590 2.58627 0.51140 0.01578 -3.13623 2.39113 -1.81164 0.28928 -0.06374 3.04614 1.60002 -2.56432 -0.44198 0.03346 -3.12153 1.60565 -0.55237 -2.61814 -0.02770 3.09060 2.95711 -1.20444 0.85786 -0.01474 2.10689 -2.11399 0.06876 -3.06835 3.03900 -0.09811 -0.79412 -2.92752 1.29842 1.26862 -0.86478 -2.92203 -2.87609 1.27369 -0.78355 -1.28411 2.96936 0.78759 2.90080 0.87108 -1.31069 0.78251 -1.24720 2.85421 -1.19899 2.98042 0.89258 0.92623 -1.17754 3.01780 3.00629 0.90251 -1.18533 -2.90949 1.31603 -0.82298 -0.89441 -2.95208 1.19210 1.29422 -0.76345 -2.90246 1.65879 -2.49283 -0.34924 -2.51717 -0.38560 1.75798 -0.40138 1.73019 -2.40942 -3.09003 1.09773 -1.00364 0.04737 -2.04805 2.13376 0.79360 2.92342 -1.27226 -2.35909 -0.22927 1.85823 0.65629 2.80448 -1.40603 -2.51901 -0.37082 1.70186 -1.07506 3.10242 0.98522 2.05229 -0.05342 -2.17062 0.64828 2.78980 -1.41710 -2.51760 -0.37607 1.70021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.004228 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.975052e-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 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 23 24 26 26 26 27 27 27 28 29 29 29 30 30 30 25 25 25 18 19 15 22 17 23 19 24 20 28 21 22 23 24 28 16 21 38 16 17 31 19 32 18 33 20 34 35 36 37 25 26 27 29 39 40 41 42 43 44 30 45 46 47 48 49 50 1.4298 1.4018 1.4033 1.4864 1.4389 1.4864 1.4168 1.4809 1.4157 1.4841 1.4274 1.4871 1.4021 1.2592 1.2471 1.2494 1.2421 1.2524 1.4741 1.3689 1.024 1.5458 1.5348 1.1033 1.5521 1.1056 1.5516 1.1066 1.5356 1.1066 1.1007 1.1016 1.1006 1.5549 1.5089 1.5044 1.5094 1.1021 1.0994 1.1052 1.1013 1.0998 1.1056 1.511 1.104 1.0991 1.1035 1.1012 1.0999 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 18 15 17 19 20 16 16 21 5 5 5 16 16 17 14 14 14 15 15 19 6 6 6 15 15 18 4 4 4 17 17 20 4 4 4 7 7 16 8 8 8 18 18 36 9 9 14 5 5 10 6 6 11 7 7 12 1 1 1 2 2 3 22 22 22 39 39 40 23 23 23 42 42 43 8 8 13 24 24 24 45 45 46 28 28 28 48 48 49 4 5 6 7 8 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 19 22 23 24 28 21 38 38 16 17 31 17 31 31 15 19 32 19 32 32 15 18 33 18 33 33 17 20 34 20 34 34 7 16 35 16 35 35 18 36 37 36 37 37 14 25 25 10 26 26 11 27 27 12 29 29 2 3 21 3 21 21 39 40 41 40 41 41 42 43 44 43 44 44 13 30 30 45 46 47 46 47 47 48 49 50 49 50 50 114.2701 116.4502 117.5749 116.7592 116.2995 120.8326 118.7469 119.7039 109.5602 106.0095 109.5001 113.3668 108.1413 110.2155 110.0671 110.8456 109.001 109.715 109.6379 107.5278 105.8468 107.222 109.139 111.5538 111.7617 111.0531 110.4718 105.5787 109.2582 112.7916 108.1721 110.5275 111.0893 112.3881 105.9307 104.4586 110.0547 113.0192 111.2765 109.0508 104.5827 111.6901 109.3857 110.6308 126.0385 120.1899 113.7712 122.3326 110.1546 127.5096 122.4597 110.061 127.4506 122.7272 109.5597 127.7078 106.8776 106.7232 112.3655 107.7886 111.626 111.1771 110.6336 109.675 109.7654 110.4126 107.415 108.8937 111.2812 109.9825 107.481 110.7324 108.0855 109.1812 123.0518 110.4308 126.5021 109.9216 109.7062 110.3044 109.6432 107.2375 109.9932 110.8299 109.8812 109.2756 110.7343 107.5331 108.5169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 18 18 18 22 22 22 15 15 23 23 23 17 17 24 24 24 19 19 28 28 28 20 20 21 21 21 38 38 38 16 16 38 38 5 5 5 17 17 17 31 31 31 5 5 5 16 16 16 31 31 31 14 14 14 15 15 15 32 32 32 6 6 6 15 15 15 33 33 33 4 4 4 17 17 17 34 34 34 9 9 9 14 14 14 5 5 5 10 10 10 6 6 6 11 11 11 7 7 7 12 12 12 8 8 8 13 13 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 18 18 18 19 19 19 15 15 15 22 22 17 17 17 23 23 19 19 19 24 24 20 20 20 28 28 16 16 16 16 16 16 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 17 20 34 7 16 35 16 17 31 10 26 15 18 33 11 27 4 16 35 12 29 18 36 37 13 30 15 19 32 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-72.9729 -135.2454 -13.2109 106.3867 37.5695 160.6543 -80.5917 -144.3615 -21.2767 97.4773 -61.6976 177.6644 56.3479 117.4772 -3.1608 -124.4773 37.2179 159.9277 -81.1101 -144.1792 -21.4695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 423.1671095999998 AuxInfo=1/0/N:30,27,26,29,20,28,23,22,24,18,16,17,15,19,21,25,1,2,3,14,13,11,10,12,9,8,6,5,7,4/E:(17,18,19)/CRV:6.3,7.3,8.3,9.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:50FFFOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s5;s14s15;s6s15;s4s17;s4s7s16;s8s18;s9s14;s5s10;s6s11;s7s12;s1s2s3s21;s22;s23;s8s13;s24;s28;s15;s16;s17;s18;s19;s20;s20;s14;s26;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.181021 0.000000 2.179201 2.179188 0.000000 4.755037 5.357063 6.149214 0.000000 4.459561 5.919104 5.108328 4.156311 0.000000 5.886246 7.478804 7.284023 3.685241 2.870498 0.000000 6.068445 6.302416 6.776972 2.372969 4.321642 4.515755 0.000000 6.784853 7.567157 8.544429 2.727956 6.125520 4.276938 4.399903 0.000000 3.514879 2.904834 2.903673 4.581658 4.481106 6.528595 4.399715 7.276928 0.000000 6.265788 7.243103 6.299642 5.351219 2.310101 4.315576 4.377180 7.410525 4.977443 0.000000 5.087294 7.086196 6.449131 5.026224 2.778717 2.310189 6.139316 5.918747 6.644956 4.794326 0.000000 7.014823 6.892502 7.985526 2.780069 6.317483 5.881882 2.310265 3.727327 5.665543 6.676120 7.621985 0.000000 8.527622 9.502068 10.172642 4.263874 6.678189 4.268172 5.076118 2.310286 8.733927 7.550082 6.330299 4.751030 0.000000 2.522587 3.349997 3.349163 2.973257 2.795802 4.386771 3.668698 5.520934 2.327897 4.217799 4.476830 5.066180 6.933508 0.000000 4.609173 5.808088 5.513233 2.871124 1.425436 2.392660 3.016803 4.898975 4.282993 2.721557 3.305224 4.934987 5.502612 2.463459 0.000000 3.954656 4.645870 4.643486 2.440735 2.419348 3.755606 2.415294 5.039541 2.906705 3.328885 4.500214 4.230606 6.094493 1.448223 1.532089 0.000000 4.731391 6.150134 6.154882 2.444988 2.428793 1.425430 3.562624 3.762060 5.255408 4.112641 2.721919 4.908451 4.439511 3.080952 1.529796 2.529279 0.000000 5.349147 6.383006 6.859718 1.430648 3.771155 2.429272 2.913671 2.389308 5.545636 5.063622 4.137386 3.639197 3.337236 3.604572 2.512422 2.898294 1.534246 0.000000 4.706168 5.025264 5.612080 1.430620 3.768555 4.172129 1.425318 4.051639 3.540613 4.490164 5.414884 2.722341 5.269087 2.441716 2.520261 1.531515 2.907660 2.402908 0.000000 5.907372 7.030014 7.712152 2.377536 4.955484 3.010601 4.262681 1.415778 6.723790 6.473144 4.507746 4.328397 2.722087 4.694528 3.878092 4.289201 2.537148 1.526159 3.702641 0.000000 2.369211 2.371025 2.371250 4.021854 3.851110 5.756818 4.427639 6.625682 1.227833 4.909593 5.666674 5.668942 8.171437 1.382413 3.716289 2.489831 4.462504 4.883223 3.286202 5.934273 0.000000 5.432206 6.686413 5.606246 5.184347 1.365445 3.828201 4.764930 7.223404 4.810904 1.223535 3.794374 6.972250 7.544636 3.701212 2.362164 3.150596 3.616289 4.836919 4.521355 6.127586 4.476892 0.000000 5.903287 7.755792 7.280963 4.772100 2.962231 1.365767 5.711166 5.362941 7.031047 4.637024 1.223574 7.160566 5.395110 4.849217 3.120064 4.515484 2.362710 3.631077 5.222539 3.998874 6.153124 3.875135 0.000000 7.021008 7.046535 7.823352 2.841167 5.628590 5.388843 1.366143 4.184060 5.366372 5.669734 7.200643 1.223700 4.806266 4.784547 4.267438 3.680645 4.512093 3.462696 2.363375 4.489272 5.454017 6.106803 6.678582 0.000000 1.357296 1.357455 1.357273 4.933229 4.688444 6.496646 5.788589 7.284207 2.389722 6.072368 5.956978 6.792764 9.016864 2.389452 4.775663 3.776188 5.245809 5.750972 4.519967 6.539814 1.500375 5.425163 6.670189 6.742030 0.000000 5.735686 7.141946 5.667805 6.455686 2.343132 4.764794 6.228951 8.442338 5.545418 2.407675 4.016836 8.407498 8.785645 4.578974 3.668146 4.399133 4.708946 6.084211 5.862222 7.242632 5.156990 1.498646 4.390023 7.580547 5.803134 0.000000 7.374090 9.251761 8.704671 6.004806 4.168004 2.343730 6.755000 6.170921 8.434847 5.395906 2.407708 8.173358 5.673812 6.306970 4.363631 5.844334 3.668762 4.717692 6.477460 4.908655 7.608130 4.774902 1.498649 7.633687 8.150014 5.136233 0.000000 8.046761 8.831087 9.733300 3.711339 6.822445 4.685299 4.809725 1.370152 8.274657 7.829508 6.610336 4.046259 1.223505 6.574979 5.561897 5.867786 4.492854 3.141905 4.842877 2.362969 7.717766 7.787814 5.840971 4.387825 8.500257 9.061411 6.373247 0.000000 8.363113 8.389579 9.012643 4.218766 6.407837 6.110040 2.344629 5.202783 6.418458 5.959354 8.084777 2.407741 5.229053 6.002995 5.117072 4.743967 5.490781 4.542102 3.669582 5.558923 6.650980 6.636566 7.420675 1.498636 8.025527 8.129559 8.174448 5.048524 0.000000 8.990869 9.496106 10.634530 4.590392 8.116027 6.149255 5.485424 2.352720 9.011467 9.000695 8.061960 4.101111 2.407671 7.555389 6.789006 6.866976 5.837535 4.381801 5.628371 3.669165 8.562729 9.049107 7.326857 4.713849 9.345820 10.376934 7.866472 1.498738 5.249932 0.000000 5.675347 6.732729 6.439732 3.278966 2.068711 2.539598 2.742151 5.071257 4.895363 2.358623 3.931146 4.819737 5.263142 3.396492 1.099609 2.160218 2.123509 2.767033 2.803698 4.193712 4.544031 2.464138 3.449046 3.950502 5.736867 3.912621 4.408760 5.478862 4.507204 6.677324 0.000000 4.497708 4.915007 4.678174 3.372729 2.708257 4.520986 2.572291 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4.561899 5.134405 6.537126 6.108414 7.615476 4.988793 2.150785 5.958557 7.938709 5.230836 1.105166 6.802537 9.358399 8.592883 10.783994 4.581356 4.438895 4.996696 6.956663 6.677692 7.475316 7.894972 3.863407 1.779047 1.793556 0.000000 8.296686 9.857361 9.878335 6.224164 4.586914 2.523677 6.479454 5.705141 8.941364 5.372164 3.284347 8.644240 3.970490 6.815677 4.594836 6.118843 3.988917 4.827907 6.609578 5.160217 8.182534 5.017121 2.163012 7.676776 8.977258 5.554448 1.101275 5.103065 7.798146 6.301299 4.379082 6.665315 4.404970 4.648065 7.699339 4.515528 6.134612 6.416083 4.975167 5.984027 6.469517 0.000000 8.404608 10.050172 10.269608 6.818345 5.403206 3.320835 7.622915 5.904018 9.661058 6.699608 2.666609 9.662680 4.079379 7.397541 5.549436 7.001813 4.596719 5.415390 7.470759 5.288385 8.747215 6.077517 2.145619 8.837422 9.293951 6.364905 1.099834 5.285334 9.151911 6.513473 5.641873 7.722579 4.616206 5.512750 8.503951 4.359345 6.125952 6.811054 5.557968 6.929248 7.133179 1.811075 0.000000 8.669299 10.000939 10.415961 5.965549 5.522987 2.795410 6.637482 4.568094 9.309881 6.641381 3.018006 8.529919 2.495299 7.219805 5.188910 6.565656 4.122202 4.481889 6.697894 4.309062 8.560559 6.272262 2.117749 7.690142 9.337360 6.948999 1.105621 3.733679 7.884844 4.861793 5.095618 7.298202 4.464521 4.320885 7.740644 3.554001 5.304021 6.847043 6.363846 7.526736 7.746100 1.786386 1.797521 0.000000 8.695366 8.682890 8.668837 5.022840 6.244409 6.278053 2.673669 6.634971 5.984065 5.365422 8.455199 3.159439 7.376440 6.070793 5.057894 4.698463 5.834955 5.319715 4.083510 6.621558 6.505477 6.262841 7.673808 2.152408 8.060307 7.735546 8.229026 7.061503 1.104041 7.525088 4.319754 4.273503 6.814092 4.604302 4.368408 7.393367 7.087755 6.860036 8.357173 8.007950 8.147278 7.834433 9.307451 8.163835 0.000000 9.485177 9.133688 9.501572 5.249735 7.509611 7.141137 3.349706 6.423902 6.632087 6.989922 9.162225 2.640858 7.514648 6.929794 6.160430 5.671653 6.618998 5.705186 4.609593 6.729695 7.247888 7.761648 8.461622 2.145982 8.768213 9.259927 9.041367 6.921421 1.099125 7.074464 5.570757 5.463043 7.551059 4.977938 4.666064 7.642764 7.077614 7.758407 9.806449 9.636565 9.626386 8.802701 10.133424 8.791177 1.800786 0.000000 8.957021 9.004170 9.335080 4.486054 6.369605 5.592507 2.637253 5.269085 6.664152 5.958122 7.703054 3.197094 5.963032 6.337151 5.011713 4.949723 5.325226 4.500220 4.046951 5.558996 6.981780 6.666924 6.887982 2.156820 8.494281 8.169798 7.335452 5.546417 1.103457 5.845681 4.293249 4.912705 6.351838 3.585679 4.522380 6.334170 6.135271 7.002011 8.584970 8.558788 8.684376 7.066239 8.433849 7.063411 1.777230 1.804175 0.000000 10.068985 10.155497 11.358135 5.202239 8.211342 5.862390 5.864686 2.520585 9.192066 9.112549 6.702154 6.147531 3.280671 8.146363 6.923356 7.299305 5.925215 4.601101 6.195392 3.983649 9.010499 9.177821 6.269994 5.857038 10.077198 10.445367 6.525594 2.163102 6.008073 1.101215 6.764282 8.020635 6.506126 4.094289 6.731431 4.479566 4.499770 8.365800 10.321177 11.150163 10.978930 6.957233 7.346250 5.675932 6.940242 6.279381 5.239641 0.000000 10.784698 11.207446 12.246438 6.207306 8.421386 5.724987 6.781561 3.314687 10.267603 9.284705 6.438816 7.524773 2.657502 8.907383 7.307197 8.020457 6.223316 5.223569 7.180939 4.578410 9.946126 9.309763 5.872672 7.008745 10.981601 10.467202 5.720914 2.150170 6.977629 1.099937 7.059343 8.744287 6.808955 4.650678 7.904086 4.673429 5.336327 8.977150 10.209291 11.100698 11.132815 6.145196 6.437362 4.709482 7.757928 7.377520 6.038674 1.811132 0.000000 10.400369 10.636219 11.957739 6.015923 8.747459 6.170267 7.140047 2.825948 10.109905 9.957031 6.404927 7.602735 3.040619 8.811202 7.631942 8.163549 6.376612 5.236069 7.218439 4.171176 9.742450 9.828145 6.173602 7.343600 10.615446 10.941944 6.329595 2.146561 7.633316 1.105431 7.627863 9.019197 6.729551 4.989875 7.796927 4.306931 4.614516 8.842267 10.645729 11.706267 11.471059 6.981501 6.934773 5.404118 8.519755 7.989355 6.857704 1.779916 1.790012 0.000000 0.1678273 0.1015802 0.0879749 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= 320 320 321 321 321 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 19711 LenP2D= 58940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.36D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 322 322 322 322 322 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1725.52256282288 -1725.10006357634 0.422499246539 -1725.97050442395 -0.870440847604 -1726.05312529117 -0.082620867222 -1726.23855258450 -0.185427293325 -1726.24944641547 -0.010893830973 -1726.25405475024 -0.004608334773 -1726.25430090989 -0.000246159645 -1726.25431999710 -0.000019087209 -1726.25465076369 -0.000330766589 -1726.25465200050 -0.000001236812 -1726.25465218382 -0.000000183320 -1726.25465487763 -0.000002693812 -1726.25465514327 -0.000000265638 -1726.25465514515 -0.000000001886 -1726.25465514587 -0.000000000719 -1726.25465514589 -0.000000000018 -1726.25465514585 0.000000000036 -1726.25465515 18 1.721230287223e+03 -1.080339886013e+04 3.982321788532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10667617e+00 1.50856009e+00 -5.93328046e-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 49 50 9 9 9 8 8 8 8 8 8 8 8 8 8 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 1 1 0.016824387 0.033370210 0.039922844 0.003951858 -0.041023458 0.013935433 -0.040469017 0.011011175 -0.012154111 -0.011550121 -0.017409239 0.014690853 -0.001848566 0.003380772 0.019606334 0.022888806 -0.004377575 -0.007136082 -0.012668057 0.025114481 -0.013266422 0.008202006 -0.017110069 0.012347522 -0.008351132 -0.023944046 -0.035622422 0.023064511 -0.017543517 -0.031362637 -0.029226952 -0.013028743 0.021488946 0.003491725 -0.021502135 0.029014675 -0.002018354 0.042898998 -0.015857770 -0.003171211 -0.004143468 0.006181928 0.023252001 -0.017254772 -0.000566270 -0.004472468 -0.000249383 -0.015700576 -0.015003227 -0.023131471 0.001621967 0.012964716 0.023379445 -0.003158224 -0.018223130 -0.012301915 0.016396949 -0.027585043 0.013184753 0.006092785 0.029111004 0.028103299 0.007392226 -0.035852438 0.025993442 0.002985144 0.012426786 0.040910057 -0.002610170 0.025834142 -0.005459801 -0.033369292 -0.001872626 -0.006424959 -0.011022341 -0.003030899 0.002501695 -0.006084247 -0.003166593 0.005606379 0.001994831 0.022449937 -0.035363014 0.003853777 0.005811127 -0.002921236 -0.001414785 0.005621925 0.000760874 -0.002850855 0.001131700 -0.002980880 -0.006753284 -0.000090126 -0.003087014 -0.005800161 -0.004070985 0.002375736 0.007057673 0.003885198 0.005467470 -0.006975530 0.001163430 -0.003977855 0.007328117 0.002473859 0.005731896 -0.006080163 -0.003845606 -0.004495312 0.003717723 -0.000830072 0.003236917 0.004567763 -0.001447320 0.004072434 0.007555180 -0.001067620 0.000535668 -0.004061365 -0.004312577 0.000386920 0.007051997 0.005808642 0.001527039 -0.006134918 -0.002668166 0.002461716 0.001914845 0.008190350 0.000918023 -0.001762811 -0.003836292 0.002852931 -0.006798486 0.003043398 -0.002725532 0.000518790 -0.000662506 0.006842043 -0.005362291 -0.003243417 -0.007955526 0.001006698 0.003473836 0.002032570 -0.001787778 -0.000480824 -0.006246022 0.005447992 0.042898998 0.014943838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1726.30558106558 -1726.30561183093 -0.000030765346 -1726.30561180082 0.000000030110 -1726.30561194879 -0.000000147973 -1726.30561202207 -0.000000073273 -1726.30561203410 -0.000000012033 -1726.30561203431 -0.000000000207 -1726.30561203408 0.000000000224 -1726.30561203 8 1.718936040901e+03 -1.063931410718e+04 3.902405456455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.511809 22.538601 22.586361 22.590015 22.592805 22.597688 22.610926 22.616508 22.652313 31.461444 41.475334 41.483792 41.488966 41.499003 41.501533 41.509530 41.513584 41.518108 41.523954 41.556203 52.885908 52.895857 53.025557 37.166982 37.166733 37.166737 29.115518 29.115466 29.115363 29.115785 29.115919 29.116835 29.117117 29.116874 29.116806 29.116929 22.044650 15.964553 15.958019 15.956277 15.958160 15.958112 15.957953 15.959080 15.956950 15.956953 15.956766 15.957487 15.956918 15.954667 15.954717 15.954873 15.954346 3.293994 3.870396 3.871334 2.418243 2.437153 2.473487 2.500593 2.491652 2.545809 2.769680 2.803756 2.824574 2.849948 2.170314 1.762151 1.691236 1.667072 1.588212 1.719607 1.572018 2.013428 1.773440 1.832767 1.868640 1.939347 1.668738 1.979679 1.720023 2.174877 2.707264 2.217017 1.768710 1.709447 1.488675 1.488450 1.642479 1.642516 1.626257 1.698941 1.525741 1.844304 1.697149 1.565083 1.672419 1.422878 1.885992 1.728421 1.703209 2.941740 2.336652 2.529752 2.170062 1.806291 2.019119 1.631828 3.130414 1.491641 1.388298 1.535032 2.127838 2.385697 1.879865 1.816561 3.508495 1.898811 1.787617 1.597652 1.752387 1.560237 2.031474 1.992768 2.098186 2.174712 2.181982 2.375509 2.378055 2.477242 2.327506 2.203541 2.379503 2.496563 2.427595 2.430578 2.422164 2.423986 2.441033 2.255934 2.255339 2.247142 2.272202 2.684742 2.853141 2.770542 3.609663 2.192612 2.259560 2.308919 2.036360 2.517990 1.700856 2.321895 1.597801 1.582312 1.488584 1.543380 1.795313 1.712732 1.605015 1.515052 1.406823 1.605992 1.679500 1.946372 1.463424 1.615971 1.412031 1.642766 1.958762 1.476952 1.591883 1.256076 1.507722 1.452220 1.308746 1.644122 1.682090 1.863664 1.381006 1.944242 1.795338 1.978573 2.112547 1.901266 1.927832 1.616590 1.516273 1.399749 1.308749 1.514342 1.448259 1.653658 1.627312 1.493581 1.469503 1.297207 1.534098 1.873775 2.040445 1.822295 1.924928 1.828210 1.996764 1.946751 1.892077 1.943273 1.865252 2.305839 1.809635 2.189571 2.058606 2.170772 2.266815 2.345657 2.155008 1.858580 2.326068 1.995409 1.891096 2.180284 1.919275 2.285120 2.387331 2.583045 2.283162 2.803652 3.064494 2.688191 2.604867 3.136281 2.579517 2.313196 2.339640 1.867400 1.948824 2.216939 2.057844 2.103180 2.234109 2.337158 2.311773 2.503192 2.590152 2.596843 2.494975 2.549443 2.486750 2.634124 2.622275 2.664471 2.528890 2.731101 2.769037 2.873090 2.728590 2.791080 2.838209 2.859388 2.651886 2.754940 2.701355 2.788569 2.846263 2.765844 2.835564 2.820312 2.878832 2.968205 2.868599 2.856032 2.951078 2.836440 2.836286 2.993521 2.917923 2.998793 2.834135 2.990603 2.898540 3.172177 2.894942 2.926374 2.903954 2.810550 2.920389 2.915899 2.863026 2.649455 2.709647 2.812853 2.756087 3.069233 2.757787 2.933250 2.722301 2.858468 2.896069 2.975646 3.020035 2.989346 2.893258 2.826731 3.052130 3.056840 2.857483 2.889048 2.905262 3.124740 2.913340 3.156436 2.948310 2.940992 3.263540 3.181667 3.366970 3.415280 3.729222 4.077806 5.041347 5.167400 5.178038 5.147087 5.132720 5.115342 5.102721 4.733460 6.136062 5.324420 6.277240 5.302555 6.436838 57.406976 57.405702 57.405331 57.404600 57.404410 57.414264 57.383339 57.412930 57.401581 57.388647 57.387762 57.387555 57.393531 57.387582 57.380979 57.388409 80.073927 105.850191 105.848172 105.847202 105.843474 105.845158 105.846994 105.845327 105.844201 105.842222 105.843986 135.441544 135.439131 135.433596 1.718936040901D+03 PT43001.600S 2017-07-11T08:02:44.000+02:00 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 49 50 F F F O O O O O O O O O O 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 H H -0.147125 -0.122497 -0.123439 -0.176569 -0.209735 -0.225600 -0.226771 -0.177074 -0.174812 -0.212912 -0.206791 -0.194107 -0.227974 -0.383710 -0.115528 -0.157163 -0.108313 -0.079701 -0.105542 -0.406647 0.127759 0.263071 0.268415 0.291106 0.287296 -0.763218 -0.766527 0.261695 -0.764457 -0.765408 0.304176 0.326186 0.250107 0.274470 0.307603 0.258943 0.246098 0.362574 0.252907 0.247925 0.252834 0.249954 0.248989 0.252074 0.254242 0.248566 0.247901 0.269718 0.240014 0.246998 0.00000 -18.82432 -18.82203 -18.80729 -18.78919 -18.78412 -18.78321 -18.77918 -18.77807 -14.07699 -10.17382 -10.05837 -10.05421 -10.05186 -10.04845 -10.04758 -10.03222 -10.00232 -9.99647 -9.99164 -9.99020 -9.97258 -9.92873 -9.92398 -9.92162 -9.91199 -1.21258 -1.13568 -1.13549 -1.03781 -1.03315 -1.02573 -1.02366 -1.00016 -0.98820 -0.96265 -0.95025 -0.94833 -0.94299 -0.89847 -0.77895 -0.76029 -0.72046 -0.71241 -0.70936 -0.69266 -0.68945 -0.66370 -0.63220 -0.61616 -0.59643 -0.57540 -0.56307 -0.55383 -0.54082 -0.53847 -0.53268 -0.52721 -0.52063 -0.48888 -0.47874 -0.47613 -0.46292 -0.45726 -0.45191 -0.44956 -0.44180 -0.43906 -0.43709 -0.43225 -0.42864 -0.42049 -0.41961 -0.41642 -0.41225 -0.41055 -0.40729 -0.40469 -0.40181 -0.39684 -0.39395 -0.38558 -0.38295 -0.38012 -0.37884 -0.37478 -0.37146 -0.37004 -0.36851 -0.36487 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5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13103 0.86124 1.03029 0.91268 1.40975 1.17396 1.32323 0.50584 0.37575 0.45316 1.13105 0.86122 1.03377 0.91161 1.41126 1.23148 1.26303 0.49099 0.39324 0.40726 1.13104 0.86122 1.03353 0.91135 1.13651 1.40311 1.36648 0.33443 0.49320 0.46644 1.13241 0.85925 0.94944 0.91773 1.21226 1.07441 1.12367 0.37356 0.27662 0.30231 1.13242 0.85926 0.94870 0.91384 1.11113 1.15578 1.14609 0.32399 0.37264 0.31531 1.13242 0.85925 0.95017 0.91441 1.22192 1.01632 1.17409 0.42523 0.22072 0.35015 1.13242 0.85927 0.94777 0.91103 1.15538 1.15385 1.10517 0.37045 0.34423 0.31346 1.13243 0.85926 0.95484 0.89176 0.99143 1.17338 1.24554 0.18591 0.34285 0.45985 1.13256 0.85911 0.97960 0.86609 1.19961 1.08540 1.08028 0.40385 0.27787 0.32192 1.13254 0.85913 0.97797 0.85993 1.14980 1.12301 1.10160 0.38161 0.37734 0.26299 1.13253 0.85916 0.97523 0.86383 1.06106 1.24662 1.07028 0.35886 0.42336 0.26014 1.13256 0.85912 0.98123 0.85510 1.11512 1.09108 1.16520 0.39116 0.25561 0.36421 1.13251 0.85918 0.97299 0.86029 1.29010 1.06845 1.02494 0.42103 0.23699 0.38755 1.15914 0.83112 0.82241 0.73748 1.03934 1.01820 1.05784 0.27691 0.16691 0.29507 1.17439 0.81390 0.73591 0.63288 0.79721 0.79966 0.96765 0.06557 0.01887 0.16238 1.17432 0.81401 0.73217 0.60086 0.83550 0.88843 0.88686 0.04818 -0.01211 0.10614 1.17439 0.81391 0.74012 0.58692 0.87679 0.74049 0.94640 0.09599 0.00573 0.15422 1.17445 0.81389 0.74683 0.56200 0.88888 0.71811 0.94346 0.06908 -0.00311 0.09624 1.17454 0.81387 0.75790 0.59746 0.79682 1.00742 0.68166 0.05551 0.19015 0.03841 1.17437 0.81406 0.74443 0.68362 0.68692 1.00265 0.91212 0.05112 0.20940 0.12870 1.17444 0.81427 0.79544 0.21368 0.83488 0.85296 0.83590 0.11237 0.08665 0.08952 1.17471 0.81399 0.81573 0.22804 0.82047 0.79289 0.80196 0.08044 0.09978 0.06933 1.17473 0.81395 0.81938 0.22023 0.77037 0.83472 0.80467 0.10646 0.05910 0.06733 1.17473 0.81399 0.81709 0.22360 0.76597 0.80363 0.84228 0.10566 0.06579 0.05569 1.17492 0.81370 0.81940 0.36607 0.80554 0.68057 0.78727 0.09671 0.08068 0.08996 1.17416 0.81433 0.72658 0.72145 0.88958 0.90185 0.95937 0.16746 0.18164 0.22052 1.17414 0.81432 0.72545 0.73226 0.92308 0.88661 0.94605 0.20895 0.16539 0.20294 1.17470 0.81403 0.81599 0.22144 0.88850 0.82388 0.70926 0.04106 0.05974 0.15685 1.17416 0.81433 0.72717 0.71787 0.91427 0.95449 0.88070 0.18947 0.21863 0.16321 1.17416 0.81434 0.72762 0.71522 0.86006 0.94816 0.94016 0.14086 0.20927 0.21773 0.50399 0.17194 0.50667 0.17264 0.50589 0.20017 0.50950 0.21942 0.50502 0.15465 0.50750 0.22073 0.50860 0.22508 0.48077 0.15443 0.50270 0.24039 0.50416 0.24245 0.50103 0.24487 0.50461 0.25235 0.50487 0.25351 0.49631 0.20813 0.50141 0.24061 0.50465 0.24284 0.50270 0.24967 0.50382 0.24183 0.50468 0.25013 0.50117 0.24320 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 49 50 F F F O O O O O O O O O O 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 H H -0.176929 -0.134894 -0.137315 -0.221671 -0.279147 -0.264682 -0.293029 -0.237257 -0.206290 -0.225928 -0.251068 -0.210400 -0.254032 -0.404434 -0.168427 -0.074359 -0.134967 -0.009817 -0.113739 -0.407397 0.189900 0.302649 0.329062 0.331568 0.285182 -0.756927 -0.779182 0.294542 -0.754311 -0.747582 0.324064 0.320691 0.293942 0.271077 0.340329 0.271770 0.266318 0.364803 0.256911 0.253388 0.254101 0.243032 0.241622 0.295558 0.257972 0.252508 0.247632 0.254348 0.245182 0.255631 0.00000 1.51148614e+00 2.01303329e+00 -7.38976133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8418 5.1166 -1.8783 6.6684 -158.3350 -190.2924 -177.2728 -16.3891 -0.1595 -2.9518 16.9650 -14.9923 -1.9727 -16.3891 -0.1595 -2.9518 153.4784 164.5524 -4.0026 -2.0818 61.8432 -8.6817 49.8444 -48.2875 -14.3312 16.7119 -7659.0240 -5153.0472 -2892.0826 -948.0913 -28.3482 -662.9327 -467.0103 -377.5431 -212.0588 -2326.2006 -1781.2589 -1385.5377 -110.4425 -87.4092 -279.8532 0 -1726.305612 8.83E-9 8.591E-6 12.6130968,-11.1464312,-1.4666656,-12.1848752,-0.1185851,-2.1946144 C01[X(C16H20F3N1O10)] 1.5114861 2.0130333 -0.7389761 @ 0.000003374 0.000006903 0.000010776 -0.000000474 0.000004773 0.000008636 0.000000365 0.000000890 0.000005692 0.000011783 0.000009997 -0.000004399 0.000000392 -0.000004493 -0.000000175 0.000019270 0.000006588 -0.000005518 -0.000013517 0.000009762 -0.000001830 0.000013133 -0.000009314 0.000002896 -0.000005318 0.000004141 0.000004325 0.000002468 0.000007710 0.000003724 0.000006613 -0.000004641 0.000002727 0.000002662 0.000011622 0.000001843 -0.000001345 0.000007209 -0.000007746 0.000001322 -0.000005835 -0.000005682 -0.000009189 0.000006780 0.000002477 -0.000002919 0.000005950 0.000007422 -0.000015855 -0.000007427 0.000003214 0.000002562 -0.000020770 0.000009571 -0.000000337 -0.000003635 -0.000004776 -0.000021279 -0.000003381 -0.000015876 -0.000002336 0.000007199 -0.000002037 -0.000003829 0.000001639 0.000005154 -0.000002667 0.000004257 0.000007113 -0.000003961 -0.000020072 -0.000008963 -0.000002988 -0.000004257 -0.000009868 -0.000001712 -0.000001767 -0.000000716 0.000003687 -0.000004589 -0.000001234 0.000012037 0.000002205 -0.000002541 -0.000016747 -0.000001432 -0.000005966 -0.000009249 -0.000009672 0.000051483 0.000000587 0.000001733 0.000002618 -0.000000556 -0.000000098 -0.000000673 0.000007452 0.000005460 -0.000003592 0.000003915 0.000001720 0.000001062 -0.000005292 0.000003737 -0.000000692 0.000002499 0.000000114 0.000002552 0.000008123 -0.000002827 -0.000004302 0.000000613 0.000003033 0.000005337 0.000004345 0.000006128 0.000004081 0.000000782 0.000002187 0.000007879 0.000002893 0.000006185 0.000010991 0.000002385 -0.000000350 -0.000000753 0.000003931 -0.000003828 -0.000000583 0.000004235 -0.000002479 0.000001353 -0.000002350 0.000006985 0.000000648 -0.000007307 0.000001841 -0.000003498 0.000001657 -0.000003273 -0.000000095 0.000008814 -0.000011206 -0.000029789 -0.000003929 -0.000011786 -0.000020663 0.000001259 0.000000387 -0.000021607 423.1671095999998 AuxInfo=1/0/N:30,27,26,29,20,28,23,22,24,18,16,17,15,19,21,25,1,2,3,14,13,11,10,12,9,8,6,5,7,4/E:(17,18,19)/CRV:6.3,7.3,8.3,9.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:50FFFOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s5;s14s15;s6s15;s4s17;s4s7s16;s8s18;s9s14;s5s10;s6s11;s7s12;s1s2s3s21;s22;s23;s8s13;s24;s28;s15;s16;s17;s18;s19;s20;s20;s14;s26;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000135810 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H20F3NO10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 423.1671095999998 0 1 AuxInfo=1/0/N:30,27,26,29,20,28,23,22,24,18,16,17,15,19,21,25,1,2,3,14,13,11,10,12,9,8,6,5,7,4/E:(17,18,19)/CRV:6.3,7.3,8.3,9.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:50FFFOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s5;s14s15;s6s15;s4s17;s4s7s16;s8s18;s9s14;s5s10;s6s11;s7s12;s1s2s3s21;s22;s23;s8s13;s24;s28;s15;s16;s17;s18;s19;s20;s20;s14;s26;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25918.inp" -scrdir="/scratch/" chk=000135810-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 000135810 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 19 19 19 16 16 16 16 16 16 16 16 16 16 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000484 0.000085 0.116063 0.024476 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.804049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3291.6668853523 340 800 340 115 115 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 50 50 50 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 0 0 423.1671095999998 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4.012356 2.337459 6.218590 4.553117 7.517286 5.996905 0.000000 7.348940 6.684691 7.383821 3.411153 6.453154 6.444625 2.344626 5.451502 4.490158 6.603601 8.055864 0.000000 8.603908 9.400859 10.267266 4.760092 6.163700 3.344814 5.742056 2.334475 8.710032 7.394783 3.787472 7.104020 0.000000 2.652373 3.412595 3.444632 3.037354 2.767548 4.490749 3.722885 5.990105 2.342561 4.177170 5.245034 5.036181 6.951263 0.000000 4.732819 5.843950 5.757343 2.904116 1.486450 2.406307 2.924774 5.010406 4.375674 2.759906 4.036288 5.095119 5.282730 2.475135 0.000000 4.112236 4.729414 4.709329 2.486096 2.477455 3.805889 2.400384 5.400831 2.876947 3.373050 5.187087 4.141585 6.243610 1.474082 1.545846 0.000000 4.996703 6.091591 6.471386 2.495974 2.413240 1.480943 3.485430 3.787423 5.198988 4.135197 2.784840 5.447100 3.993107 3.133473 1.534846 2.574383 0.000000 5.710523 6.272928 7.048490 1.486355 3.809362 2.441577 2.905256 2.495303 5.282523 5.192611 3.660361 4.450902 3.429294 3.686133 2.552055 2.974306 1.551596 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3.528815 4.850526 5.672605 2.561675 4.162497 6.256841 6.947068 6.838101 8.319238 3.615887 2.877855 2.507091 4.640794 3.632101 4.863472 4.569285 0.000000 5.525832 7.570501 6.579584 6.720106 2.568332 4.512502 6.789808 8.324679 6.859890 3.247874 4.938919 8.965231 7.782994 4.941918 4.005229 4.964281 4.627856 6.155725 6.390447 7.079642 5.957201 2.159442 4.734125 8.187547 6.294591 1.102072 5.344289 8.531890 8.720434 9.974421 4.332139 5.086035 4.515466 6.504471 7.176743 6.727646 7.535541 4.343716 0.000000 6.375640 8.208831 6.853924 7.445183 3.336450 5.570648 6.941998 9.345037 6.983612 2.648984 6.505084 9.074476 8.878914 5.509683 4.593055 5.320728 5.633941 7.037319 6.788521 8.197589 6.334164 2.145283 6.098340 8.231895 6.836711 1.099363 6.581161 9.560621 8.583211 10.922259 4.619921 5.056015 5.767428 7.204669 7.501062 8.011417 8.685901 5.192454 1.807846 0.000000 4.686439 6.601090 5.216749 6.714410 2.767885 5.474446 6.627843 8.916797 5.793517 3.101713 6.055694 8.582128 8.798059 4.302903 4.150221 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10.321177 11.150163 10.978930 6.957234 7.346251 5.675933 6.940242 6.279381 5.239640 0.000000 10.784697 11.207445 12.246438 6.207307 8.421386 5.724986 6.781561 3.314686 10.267603 9.284705 6.438816 7.524773 2.657502 8.907383 7.307197 8.020457 6.223315 5.223569 7.180939 4.578410 9.946126 9.309763 5.872671 7.008745 10.981601 10.467202 5.720914 2.150169 6.977629 1.099938 7.059343 8.744287 6.808955 4.650678 7.904086 4.673430 5.336328 8.977150 10.209291 11.100698 11.132814 6.145196 6.437362 4.709482 7.757928 7.377521 6.038674 1.811132 0.000000 10.400368 10.636218 11.957739 6.015923 8.747459 6.170267 7.140047 2.825947 10.109905 9.957031 6.404927 7.602735 3.040619 8.811202 7.631942 8.163549 6.376611 5.236068 7.218439 4.171176 9.742450 9.828145 6.173602 7.343599 10.615446 10.941945 6.329595 2.146560 7.633316 1.105431 7.627863 9.019197 6.729552 4.989875 7.796927 4.306931 4.614516 8.842267 10.645729 11.706268 11.471059 6.981501 6.934774 5.404118 8.519755 7.989355 6.857704 1.779916 1.790013 0.000000 C16H20F3NO10 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 0 0 423.1671095999998 AuxInfo=1/0/N:30,27,26,29,20,28,23,22,24,18,16,17,15,19,21,25,1,2,3,14,13,11,10,12,9,8,6,5,7,4/E:(17,18,19)/CRV:6.3,7.3,8.3,9.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:50FFFOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s5;s14s15;s6s15;s4s17;s4s7s16;s8s18;s9s14;s5s10;s6s11;s7s12;s1s2s3s21;s22;s23;s8s13;s24;s28;s15;s16;s17;s18;s19;s20;s20;s14;s26;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1678273 0.1015802 0.0879749 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= 24310 NPrTT= 125940 LenC2= 19711 LenP2D= 58940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.36D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 322 322 322 322 322 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1725.56806827950 -1724.86683253778 0.701235741721 -1725.97632184588 -1.109489308099 -1725.98598438137 -0.009662535491 -1726.27942340303 -0.293439021660 -1726.29646437300 -0.017040969967 -1726.30466596196 -0.008201588965 -1726.30528249071 -0.000616528743 -1726.30534837769 -0.000065886981 -1726.30559855988 -0.000250182198 -1726.30558844185 0.000010118035 -1726.30560300667 -0.000014564822 -1726.30560321937 -0.000000212698 -1726.30560347559 -0.000000256220 -1726.30560348156 -0.000000005974 -1726.30560348265 -0.000000001088 -1726.30560348277 -0.000000000117 -1726.30560348274 0.000000000032 -1726.30560348 18 1.718935957472e+03 -1.063931365897e+04 3.902405212663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 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= 680000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 2.68D+02 4.46D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 1.65D+02 1.82D+00. 150 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 6.46D-01 8.82D-02. 150 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 4.70D-04 2.20D-03. 120 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 9.53D-08 2.71D-05. 13 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 8.56D-12 4.17D-07. 3 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 3.01D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-14 Solved reduced A of dimension 736 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.357 -4.127 226.405 2.478 2.065 185.550 322.652 -37.789 396.230 19.468 9.899 347.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10409.500S 2017-07-11T08:46:48.000+02:00 -24.32932 -24.32508 -24.32497 -18.83484 -18.82488 -18.82432 -18.82204 -18.80732 -18.78920 -18.78411 -18.78320 -18.77917 -18.77808 -14.07699 -10.17381 -10.05836 -10.05420 -10.05186 -10.04845 -10.04758 -10.03224 -10.00232 -9.99648 -9.99164 -9.99021 -9.97258 -9.92873 -9.92398 -9.92162 -9.91198 -1.21258 -1.13568 -1.13549 -1.03781 -1.03315 -1.02573 -1.02366 -1.00015 -0.98821 -0.96265 -0.95025 -0.94833 -0.94299 -0.89847 -0.77895 -0.76029 -0.72046 -0.71241 -0.70936 -0.69266 -0.68945 -0.66370 -0.63221 -0.61617 -0.59643 -0.57540 -0.56307 -0.55384 -0.54082 -0.53847 -0.53268 -0.52721 -0.52063 -0.48888 -0.47875 -0.47613 -0.46292 -0.45726 -0.45192 -0.44956 -0.44180 -0.43906 -0.43709 -0.43225 -0.42864 -0.42049 -0.41961 -0.41642 -0.41225 -0.41055 -0.40729 -0.40469 -0.40181 -0.39684 -0.39395 -0.38558 -0.38295 -0.38012 -0.37884 -0.37478 -0.37146 -0.37004 -0.36851 -0.36486 -0.36144 -0.35753 -0.35363 -0.34851 -0.34588 -0.33806 -0.33537 -0.32197 -0.31694 -0.31114 -0.29099 -0.28634 -0.28007 -0.27479 -0.26608 -0.26011 -0.25381 -0.25217 -0.24752 -0.24610 -0.24572 -0.09016 -0.07342 -0.06699 -0.06427 -0.06048 -0.00397 0.00237 0.01906 0.02421 0.02672 0.04703 0.05217 0.05755 0.06896 0.07469 0.07859 0.08522 0.08974 0.09810 0.09945 0.10176 0.11096 0.11656 0.11689 0.12098 0.12343 0.12551 0.12700 0.13044 0.13272 0.13792 0.14486 0.14979 0.15009 0.15289 0.15783 0.15847 0.16098 0.16350 0.16602 0.16918 0.17083 0.17386 0.18248 0.19129 0.19929 0.20485 0.21249 0.21882 0.22225 0.22848 0.23044 0.23829 0.23879 0.24030 0.24534 0.24664 0.25279 0.25352 0.25729 0.26358 0.26510 0.26875 0.27109 0.28842 0.29325 0.29617 0.30085 0.30304 0.31276 0.32644 0.32893 0.33732 0.34112 0.35564 0.35864 0.36300 0.36684 0.36763 0.37828 0.38314 0.38553 0.39928 0.40987 0.42274 0.43159 0.44522 0.45252 0.45414 0.46680 0.47123 0.47713 0.48164 0.48727 0.49660 0.50613 0.51344 0.52199 0.53341 0.53576 0.54089 0.55705 0.57322 0.58007 0.58844 0.59870 0.61180 0.62191 0.63079 0.63579 0.64748 0.66795 0.67982 0.68231 0.69182 0.70776 0.72464 0.72776 0.72912 0.73803 0.74543 0.75690 0.78429 0.78990 0.80372 0.80607 0.81247 0.82482 0.82839 0.84178 0.84527 0.84940 0.85782 0.86342 0.86476 0.88025 0.88911 0.89373 0.90041 0.90601 0.91403 0.92137 0.92543 0.94749 0.95130 0.95638 0.96934 0.99737 1.00582 1.01368 1.02846 1.03485 1.04435 1.05060 1.05999 1.06920 1.07266 1.07502 1.07693 1.08147 1.09347 1.09877 1.11100 1.11433 1.15716 1.16538 1.17691 1.18083 1.19048 1.19556 1.21510 1.22492 1.23394 1.23580 1.25570 1.29143 1.30337 1.31628 1.34234 1.37881 1.47896 1.50379 1.61122 1.62933 1.64360 1.65597 1.66816 1.70509 1.72990 1.73838 1.78543 1.79179 1.81923 1.86184 2.13728 22.23754 22.34114 22.34904 22.35590 22.36826 22.41053 22.42746 22.51180 22.53859 22.58636 22.59001 22.59281 22.59768 22.61093 22.61650 22.65230 31.46145 41.47533 41.48380 41.48896 41.49900 41.50153 41.50953 41.51359 41.51810 41.52396 41.55618 52.88591 52.89586 53.02556 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 49 50 F F F O O O O O O O O O O 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 H H -0.176951 -0.134892 -0.137332 -0.221520 -0.279181 -0.264670 -0.292976 -0.237225 -0.206319 -0.225946 -0.251042 -0.210371 -0.254071 -0.404487 -0.168377 -0.074383 -0.135100 -0.009899 -0.113988 -0.407188 0.189944 0.302782 0.329104 0.331530 0.285259 -0.756944 -0.779135 0.294442 -0.754300 -0.747507 0.324044 0.320661 0.293997 0.271125 0.340384 0.271690 0.266307 0.364772 0.256907 0.253387 0.254096 0.243003 0.241598 0.295541 0.257974 0.252500 0.247636 0.254327 0.245174 0.255620 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 F F O O O O O O O O O O N C C C C C C C C C C C C C C C C -0.176951 -0.134892 -0.137332 -0.221520 -0.279181 -0.264670 -0.292976 -0.237225 -0.206319 -0.225946 -0.251042 -0.210371 -0.254071 -0.039714 0.155667 0.246278 0.158897 0.261226 0.226396 0.130810 0.189944 0.302782 0.329104 0.331530 0.285259 0.007446 0.001006 0.294442 0.003810 0.007614 0.00000 2.01717196e+00 -1.17946058e+00 1.19313687e+00 2.26357183e+02 -4.12665725e+00 2.26404538e+02 2.47783398e+00 2.06538797e+00 1.85550011e+02 -14.3347 -8.3832 -0.0007 -0.0007 0.0004 3.7947 4.2129 11.2273 17.6131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0115 10.3151 17.4233 19.8789 21.4065 31.0648 32.9404 37.2652 40.6671 46.4379 52.1289 53.9280 59.6242 63.5798 69.8077 79.0291 94.4260 105.6329 125.1941 130.2044 136.7594 171.9137 180.6528 189.9694 200.0477 207.6856 210.3448 234.4043 250.2051 263.7260 280.7453 296.7766 309.6989 323.8951 362.0125 375.4640 383.5750 401.7232 430.0775 442.5685 465.8664 481.6079 484.9529 520.0171 528.2584 533.1342 560.2935 561.1422 567.0019 578.6109 587.8602 599.6200 626.3028 631.4718 635.5729 641.1081 645.0352 712.7532 754.8804 773.5701 814.3569 825.3439 834.0497 849.5452 876.7569 888.8269 891.4076 949.3661 958.5440 965.6299 980.2915 993.7030 998.0354 1004.0666 1008.1086 1015.4930 1032.6494 1038.9271 1042.1702 1042.5420 1045.9333 1050.1821 1063.5628 1076.8804 1091.1111 1122.3594 1141.8554 1165.8402 1179.1388 1180.4430 1190.7583 1205.5670 1226.3020 1248.2541 1253.4631 1269.7861 1277.5956 1294.4856 1307.4412 1320.1388 1334.5725 1348.5552 1361.3275 1363.3800 1384.0003 1384.6467 1386.0525 1386.5886 1392.3918 1441.2727 1451.3124 1451.6376 1452.2966 1452.7613 1453.3459 1453.9677 1455.0135 1460.7622 1498.2946 1646.2392 1649.5157 1660.5104 1667.7201 1687.0523 3006.6275 3007.7485 3008.2714 3009.0234 3020.9404 3033.2728 3035.3300 3053.4914 3069.0999 3096.6771 3098.5235 3100.4794 3101.2635 3102.2305 3129.8298 3142.7416 3143.4115 3145.5373 3145.6640 3526.8362 1.0851 12.7611 5.9628 8.6381 9.6607 6.6478 8.3939 3.6751 1.8106 2.9707 2.1577 3.9599 6.6302 4.4535 1.7349 2.7386 4.2506 3.9826 6.0281 6.3941 1.0621 8.0256 9.8826 7.4261 5.5844 7.0445 8.1464 5.2712 8.4373 8.8960 6.5720 5.3445 4.1079 3.2764 4.2607 7.6352 5.0995 4.7450 3.6355 13.6362 5.2011 4.4686 4.9410 4.5982 5.3372 4.0389 3.1513 3.3152 3.6382 3.6604 1.2884 4.2602 5.3959 4.8239 6.0789 4.9865 9.0502 10.9165 4.6392 4.5189 6.0817 6.1848 5.4837 6.8935 4.7224 6.5035 5.4537 4.5122 3.2795 4.1472 2.4757 2.2832 2.1256 3.4949 2.3428 5.1605 2.5799 9.2524 1.6674 1.7474 1.7438 1.6573 4.0663 5.2474 4.8032 3.0879 4.0294 2.9146 3.1362 3.3511 3.0699 3.4711 1.4240 1.4611 1.3321 1.5187 1.4078 1.1954 1.2874 1.4170 1.3408 1.3098 1.4798 1.2265 1.2364 1.2335 1.2442 1.2438 1.3486 1.0935 1.0558 1.0534 1.0549 1.0588 1.0524 1.0473 1.0540 1.0557 1.8792 9.1052 10.2846 9.8160 9.8806 10.1366 1.0374 1.0385 1.0381 1.0369 1.0840 1.0845 1.0849 1.0585 1.0849 1.0971 1.0954 1.0941 1.0883 1.0949 1.1076 1.1022 1.1024 1.1016 1.1011 1.0781 0.0001 0.0008 0.0011 0.0020 0.0026 0.0038 0.0054 0.0030 0.0018 0.0038 0.0035 0.0068 0.0139 0.0106 0.0050 0.0101 0.0223 0.0262 0.0557 0.0639 0.0117 0.1397 0.1900 0.1579 0.1317 0.1790 0.2124 0.1706 0.3112 0.3645 0.3052 0.2773 0.2321 0.2025 0.3290 0.6342 0.4421 0.4512 0.3962 1.5736 0.6651 0.6107 0.6846 0.7326 0.8775 0.6764 0.5829 0.6150 0.6891 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