Gaussian 09 GINC-KIMIK2100 CBGUSER 000154957 EM64L-G09RevD.01 1-Sep-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 393.3064031999997 0 1 AuxInfo=1/0/N:29,28,25,27,16,21,26,23,20,19,15,22,24,18,11,10,13,12,14,17,9,2,7,6,8,4,5,3,1/E:(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:47SFOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s12;s13;s17s18;s18s19;s2s15;s16;s20s24;s21s25;s1;s3;s6;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31974.inp" -scrdir="/scratch/" chk=000154957.chk nprocshared=8 mem=21GB #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 000154957 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 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 27 28 28 28 29 29 29 4 5 8 28 24 17 29 9 14 30 12 13 18 41 10 11 12 15 13 16 20 21 17 19 24 31 25 32 22 22 23 23 33 26 34 27 35 36 37 26 27 38 39 40 42 43 44 45 46 47 1.451 1.4495 1.7224 1.7788 1.3391 1.3631 1.4259 1.4213 1.4011 1.0157 1.3471 1.3471 1.4277 1.0288 1.3986 1.3984 1.4051 1.4057 1.4051 1.4058 1.3924 1.3923 1.4004 1.4002 1.3916 1.0867 1.3916 1.0868 1.3948 1.3948 1.3949 1.3947 1.087 1.397 1.0885 1.3971 1.0886 1.0876 1.087 1.389 1.3889 1.0857 1.0859 1.0861 1.0916 1.0924 1.0911 1.0945 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 17 9 9 14 12 1 1 18 6 6 10 9 9 12 9 9 13 7 7 10 7 7 11 6 6 17 10 10 24 11 11 25 3 3 14 8 8 22 14 14 23 12 12 26 13 13 27 17 17 18 18 18 19 2 2 15 16 16 27 20 20 24 21 21 25 1 1 1 42 42 43 3 3 3 45 45 46 1 1 1 1 1 1 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 5 8 28 8 28 28 29 14 30 30 13 18 41 41 10 11 11 12 15 15 13 16 16 10 20 20 11 21 21 17 19 19 24 31 31 25 32 32 14 22 22 22 23 23 23 33 33 26 34 34 27 35 35 18 36 36 19 37 37 15 26 26 27 38 38 24 39 39 25 40 40 42 43 44 43 44 44 45 46 47 46 47 47 120.557 108.4255 106.8661 110.9409 107.8645 100.1734 116.9914 132.3013 112.7833 114.8828 120.084 118.1964 115.091 113.9124 119.7081 119.7136 120.5783 117.7729 121.7852 120.4419 117.7725 121.784 120.4435 121.8943 120.0566 118.0492 121.898 120.0493 118.0527 120.9998 119.7531 119.2472 120.3844 122.0376 117.5775 120.3763 122.0237 117.5993 120.502 119.129 120.369 119.992 120.0132 119.9948 120.376 121.3413 118.2825 121.6546 119.7747 118.5707 121.6532 119.779 118.5677 120.0065 119.7744 120.2191 120.0064 120.8623 119.1266 120.2332 120.2611 119.5057 119.5157 120.2372 120.2471 119.9643 119.9555 120.0803 119.9586 119.9406 120.1008 109.044 107.8723 109.3574 109.7094 111.1905 109.6007 110.8858 110.4083 108.2349 110.0085 108.6036 108.6327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 4 4 5 5 28 28 4 4 4 5 5 5 8 8 8 29 29 17 17 17 14 14 30 30 9 9 30 30 13 13 12 12 1 1 41 41 6 6 11 11 6 6 10 10 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 7 7 10 10 7 7 11 11 6 6 19 19 6 6 17 17 10 10 31 31 11 11 32 32 3 3 14 14 8 8 23 23 8 8 22 22 14 14 33 33 12 12 34 34 13 13 35 35 2 2 15 15 16 16 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 8 8 8 8 8 8 28 28 28 28 28 28 28 28 28 17 17 29 29 29 9 9 9 9 14 14 14 14 12 12 13 13 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 18 41 18 41 18 41 42 43 44 42 43 44 42 43 44 14 22 45 46 47 10 11 10 11 17 19 17 19 10 20 11 21 22 23 22 23 12 15 12 15 13 16 13 16 7 20 7 20 24 31 24 31 7 21 7 21 25 32 25 32 26 34 26 34 27 35 27 35 3 22 3 22 23 33 23 33 2 26 2 26 27 38 27 38 18 36 18 36 17 36 17 36 19 37 19 37 18 37 18 37 24 39 24 39 25 40 25 40 20 39 20 39 21 40 21 40 -169.0262 51.6091 -34.4985 -173.8633 79.2285 -60.1363 -55.7965 63.293 -177.5714 173.2176 -67.6929 51.4427 57.1555 176.245 -64.6194 -89.9999 89.9231 59.2703 -62.9192 178.2974 -89.9453 90.049 92.2834 -87.7224 179.9425 -0.0521 -2.3226 177.6828 -0.009 -179.9934 0.0042 -179.9962 -109.3242 70.6408 30.4978 -149.5372 179.9903 -0.0077 -0.0039 179.9981 -179.9947 0.0134 -0.0005 -179.9924 0.0087 179.9934 -179.9933 -0.0086 -179.9987 -0.2606 0.0034 179.7415 0.0005 -179.9991 179.9925 -0.0071 179.9998 0.3012 0.0081 -179.6905 179.9926 -0.0165 0.0077 179.9986 179.9979 0.0014 -0.0025 -179.999 -0.0578 -179.9799 179.9368 0.0147 179.9797 -0.1729 -0.015 179.8324 -179.9945 0.0031 0.2559 -179.7465 0.0007 -179.9338 179.7123 -0.2221 -179.932 0.0204 -0.0089 179.9435 179.9682 0.016 0.0032 -179.949 -179.9685 0.8237 -0.0034 -179.2113 0.0094 179.231 -179.8426 -0.621 -0.0014 -179.9986 -179.9924 0.0104 0.0112 179.9884 -179.9922 -0.015 179.9935 -0.0093 -0.004 179.9931 -0.0101 -179.9873 179.9243 -0.0529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 118032 LenC2= 18642 LenP2D= 56784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.29D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00275 0.00521 0.00757 0.00952 0.01095 0.01395 0.01559 0.01867 0.01956 0.01991 0.02017 0.02060 0.02066 0.02090 0.02102 0.02108 0.02118 0.02120 0.02133 0.02143 0.02151 0.02155 0.02157 0.02162 0.02181 0.02184 0.02196 0.02196 0.02204 0.02205 0.02219 0.02250 0.02291 0.02310 0.02390 0.02475 0.03700 0.04502 0.05557 0.06454 0.06567 0.08889 0.10196 0.10255 0.10687 0.11906 0.13319 0.14400 0.14771 0.15545 0.15815 0.15884 0.15958 0.15973 0.15994 0.15998 0.16003 0.16020 0.16063 0.16151 0.16221 0.16346 0.16493 0.16766 0.18796 0.20636 0.21963 0.22084 0.22339 0.22609 0.22804 0.23141 0.23393 0.23878 0.24324 0.24404 0.24529 0.24867 0.24948 0.25030 0.25136 0.25281 0.25917 0.26371 0.31991 0.32826 0.34276 0.34333 0.34472 0.34548 0.34645 0.34707 0.34979 0.34990 0.35113 0.35164 0.35208 0.35266 0.35293 0.35315 0.35460 0.36050 0.37291 0.37802 0.39347 0.41104 0.41700 0.41917 0.42139 0.42357 0.42852 0.43329 0.43690 0.44661 0.45032 0.45207 0.45325 0.45626 0.45899 0.46266 0.46562 0.46832 0.46958 0.47095 0.47282 0.48455 0.49112 0.50111 0.51348 0.53390 0.54258 0.55081 0.57033 0.64668 RFO step: Lambda=-1.67050545D-08. 1 2 0.00040670 0.00000007 0.00000004 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.09491 3.09821 4.07019 3.60356 2.65962 2.65785 2.77165 2.67723 2.64189 1.93853 2.58696 2.59023 2.66101 1.97206 2.70551 2.70805 2.76550 2.71759 2.75715 2.71896 2.72447 2.71865 2.71972 2.68527 2.61513 2.06385 2.63323 2.07021 2.64070 2.70921 2.69368 2.65009 2.06527 2.62420 2.06628 2.62925 2.06757 2.06918 2.06818 2.69959 2.71462 2.07001 2.06669 2.06978 2.07489 2.07685 2.07405 2.08971 2.09127 2.07750 2.10531 1.93484 1.87363 1.88832 1.87996 1.74698 2.05599 2.24940 2.04578 1.97954 2.05617 1.93633 1.62739 1.95042 2.13701 2.06448 2.07986 2.05202 2.15729 2.07261 2.06509 2.14924 2.06870 2.16121 2.04349 2.07800 2.15013 2.05500 2.07795 2.03069 2.18359 2.06814 2.07330 2.12085 2.08897 2.10787 2.08995 2.08497 1.97648 2.19223 2.11447 2.15458 2.05700 2.07160 2.10142 2.08760 2.09406 2.11558 2.04123 2.12625 2.10841 2.04240 2.13237 2.09518 2.10959 2.07827 2.11519 2.06306 2.10438 2.07807 2.04273 2.16233 2.10496 2.09276 2.08537 2.06238 2.13507 2.08557 2.09750 2.09919 2.08637 1.85631 1.84781 1.85220 1.96178 1.96465 1.96962 1.93168 1.93587 1.83879 1.91967 1.91825 1.91816 0.04669 -1.95657 2.39156 0.38830 -1.92690 2.35302 -0.92546 1.16476 -3.02120 3.06602 -1.12694 0.97028 1.09484 -3.09812 -1.00090 -3.09857 0.04768 1.04989 -1.08589 3.12255 -0.96448 2.24274 2.32690 -0.74907 3.12222 -0.06202 -0.16450 2.93444 -0.01024 -3.11799 -0.03936 3.11869 -1.49906 1.64127 0.29141 -2.85145 -3.12451 -0.03758 -0.04909 3.03783 3.08292 -0.07814 0.00475 3.12687 0.05469 -3.12137 -3.03497 0.07215 3.14039 -0.01257 -0.05648 3.07375 0.04247 -3.11578 -3.08056 0.04437 3.11960 -0.05242 -0.04151 3.06966 3.07070 -0.05441 -0.03873 3.11935 3.11021 -0.02730 -0.01563 3.13005 -0.00835 3.12882 -3.11025 0.02692 -3.12379 0.00206 -0.02568 3.10017 3.13791 0.00696 0.00746 -3.12349 0.00932 3.13558 -3.10193 0.02432 3.11604 -0.04375 -0.02055 3.10285 -3.13034 0.02913 0.01253 -3.11119 3.13115 0.02525 -0.01164 -3.11754 0.01866 3.12372 -3.10713 -0.00207 -0.01043 -3.13291 3.11387 -0.00862 -0.01711 3.14125 3.12018 -0.00464 -3.10359 0.01946 0.02756 -3.13258 0.02077 -3.13747 -3.10554 0.01940 0.00007 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00010 -0.00008 0.00000 0.00000 0.00004 -0.00009 0.00006 0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00023 -0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00008 0.00008 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00005 -0.00003 -0.00006 0.00005 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00038 -0.00043 -0.00031 -0.00036 -0.00030 -0.00035 0.00010 0.00006 0.00016 -0.00005 -0.00009 0.00000 -0.00003 -0.00006 0.00003 -0.00005 -0.00003 0.00009 0.00008 0.00009 0.00024 0.00032 0.00028 0.00037 -0.00002 -0.00009 -0.00006 -0.00013 0.00002 0.00004 -0.00007 -0.00006 -0.00010 -0.00007 0.00015 0.00017 0.00001 -0.00003 -0.00007 -0.00011 -0.00005 -0.00003 0.00003 0.00005 0.00005 0.00003 0.00009 0.00006 -0.00003 -0.00003 -0.00007 -0.00007 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00007 0.00004 0.00013 0.00011 -0.00007 -0.00004 -0.00014 -0.00011 0.00004 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00012 -0.00011 -0.00015 -0.00014 0.00009 0.00011 0.00012 0.00014 0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 3.09504 3.09811 4.06964 3.60351 2.65960 2.65789 2.77163 2.67721 2.64191 1.93853 2.58695 2.59024 2.66112 1.97206 2.70551 2.70808 2.76552 2.71759 2.75714 2.71897 2.72448 2.71865 2.71968 2.68528 2.61513 2.06385 2.63322 2.07022 2.64073 2.70914 2.69367 2.65009 2.06527 2.62419 2.06628 2.62925 2.06757 2.06919 2.06818 2.69960 2.71462 2.07001 2.06669 2.06978 2.07489 2.07685 2.07405 2.08972 2.09127 2.07750 2.10541 1.93476 1.87363 1.88832 1.88000 1.74689 2.05604 2.24945 2.04576 1.97951 2.05617 1.93633 1.62762 1.95038 2.13704 2.06446 2.07985 2.05201 2.15731 2.07260 2.06509 2.14924 2.06869 2.16122 2.04348 2.07799 2.15012 2.05499 2.07796 2.03071 2.18360 2.06811 2.07331 2.12086 2.08895 2.10787 2.08997 2.08495 1.97650 2.19219 2.11449 2.15461 2.05698 2.07160 2.10142 2.08761 2.09405 2.11559 2.04122 2.12625 2.10841 2.04239 2.13237 2.09519 2.10951 2.07835 2.11520 2.06308 2.10435 2.07808 2.04273 2.16233 2.10496 2.09277 2.08536 2.06238 2.13508 2.08557 2.09750 2.09921 2.08636 1.85628 1.84783 1.85224 1.96176 1.96459 1.96967 1.93168 1.93588 1.83881 1.91968 1.91823 1.91814 0.04632 -1.95699 2.39125 0.38794 -1.92720 2.35267 -0.92536 1.16483 -3.02104 3.06597 -1.12703 0.97028 1.09481 -3.09819 -1.00088 -3.09863 0.04764 1.04998 -1.08582 3.12263 -0.96424 2.24306 2.32718 -0.74871 3.12220 -0.06211 -0.16457 2.93431 -0.01022 -3.11796 -0.03942 3.11863 -1.49916 1.64120 0.29156 -2.85127 -3.12450 -0.03761 -0.04916 3.03772 3.08287 -0.07817 0.00478 3.12692 0.05474 -3.12134 -3.03488 0.07222 3.14035 -0.01260 -0.05655 3.07368 0.04251 -3.11574 -3.08054 0.04439 3.11956 -0.05246 -0.04152 3.06964 3.07067 -0.05443 -0.03874 3.11934 3.11019 -0.02732 -0.01565 3.13003 -0.00828 3.12886 -3.11012 0.02703 -3.12386 0.00202 -0.02581 3.10006 3.13795 0.00698 0.00750 -3.12347 0.00933 3.13558 -3.10192 0.02432 3.11605 -0.04375 -0.02052 3.10287 -3.13046 0.02901 0.01238 -3.11133 3.13125 0.02536 -0.01152 -3.11741 0.01868 3.12373 -3.10714 -0.00209 -0.01047 -3.13292 3.11383 -0.00863 -0.01711 3.14124 3.12018 -0.00465 -3.10357 0.01944 0.02760 -3.13257 0.02077 -3.13745 -3.10554 0.01942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000006 0.001710 0.000407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.157468e-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 1 1 1 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 27 28 28 28 29 29 29 4 5 8 28 24 17 29 9 14 30 12 13 18 41 10 11 12 15 13 16 20 21 17 19 24 31 25 32 22 22 23 23 33 26 34 27 35 36 37 26 27 38 39 40 42 43 44 45 46 47 1.6378 1.6395 2.1539 1.9069 1.4074 1.4065 1.4667 1.4167 1.398 1.0258 1.369 1.3707 1.4081 1.0436 1.4317 1.433 1.4634 1.4381 1.459 1.4388 1.4417 1.4386 1.4392 1.421 1.3839 1.0921 1.3934 1.0955 1.3974 1.4337 1.4254 1.4024 1.0929 1.3887 1.0934 1.3913 1.0941 1.095 1.0944 1.4286 1.4365 1.0954 1.0936 1.0953 1.098 1.099 1.0975 1.1058 1.1067 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 8 17 9 9 14 12 1 1 18 6 6 10 9 9 12 9 9 13 7 7 10 7 7 11 6 6 17 10 10 24 11 11 25 3 3 14 8 8 22 14 14 23 12 12 26 13 13 27 17 17 18 18 18 19 2 2 15 16 16 27 20 20 24 21 21 25 1 1 1 42 42 43 3 3 3 45 45 46 1 1 1 1 1 1 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 5 8 28 8 28 28 29 14 30 30 13 18 41 41 10 11 11 12 15 15 13 16 16 10 20 20 11 21 21 17 19 19 24 31 31 25 32 32 14 22 22 22 23 23 23 33 33 26 34 34 27 35 35 18 36 36 19 37 37 15 26 26 27 38 38 24 39 39 25 40 40 42 43 44 43 44 44 45 46 47 46 47 47 120.6252 110.858 107.3513 108.1929 107.7139 100.0945 117.7994 128.881 117.2146 113.4195 117.8098 110.9436 93.2424 111.751 122.4419 118.2857 119.1674 117.5721 123.6039 118.7519 118.3208 123.1424 118.5277 123.8283 117.0834 119.0605 123.1931 117.7426 119.0577 116.3501 125.1107 118.4958 118.7914 121.516 119.6894 120.7722 119.7453 119.4597 113.2437 125.6055 121.1502 123.4485 117.8573 118.6942 120.4023 119.6106 119.9809 121.214 116.954 121.825 120.8031 117.0208 122.1758 120.0451 120.8705 119.0763 121.1913 118.2048 120.5719 119.0648 117.04 123.8926 120.6052 119.9063 119.4827 118.1658 122.3308 119.4945 120.1781 120.275 119.54 106.3588 105.8719 106.123 112.4019 112.566 112.8508 110.6769 110.9174 105.355 109.9892 109.9076 109.9027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 4 4 5 5 28 28 4 4 4 5 5 5 8 8 8 29 29 17 17 17 14 14 30 30 9 9 30 30 13 13 12 12 1 1 41 41 6 6 11 11 6 6 10 10 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 7 7 10 10 7 7 11 11 6 6 19 19 6 6 17 17 10 10 31 31 11 11 32 32 3 3 14 14 8 8 23 23 8 8 22 22 14 14 33 33 12 12 34 34 13 13 35 35 2 2 15 15 16 16 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 8 8 8 8 8 8 28 28 28 28 28 28 28 28 28 17 17 29 29 29 9 9 9 9 14 14 14 14 12 12 13 13 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 18 41 18 41 18 41 42 43 44 42 43 44 42 43 44 14 22 45 46 47 10 11 10 11 17 19 17 19 10 20 11 21 22 23 22 23 12 15 12 15 13 16 13 16 7 20 7 20 24 31 24 31 7 21 7 21 25 32 25 32 26 34 26 34 27 35 27 35 3 22 3 22 23 33 23 33 2 26 2 26 27 38 27 38 18 36 18 36 17 36 17 36 19 37 19 37 18 37 18 37 24 39 24 39 25 40 25 40 20 39 20 39 21 40 21 2.6752 -112.103 137.0262 22.2479 -110.4034 134.8184 -53.0249 66.736 -173.102 175.67 -64.569 55.5929 62.7296 -177.5094 -57.3475 -177.5352 2.7316 60.1544 -62.217 178.9088 -55.2605 128.4993 133.3215 -42.9187 178.8898 -3.5535 -9.4254 168.1313 -0.5867 -178.6479 -2.255 178.6878 -85.8896 94.038 16.6966 -163.3758 -179.021 -2.1534 -2.8127 174.0549 176.6384 -4.4774 0.272 179.1563 3.1333 -178.8415 -173.8911 4.1341 179.9308 -0.7201 -3.2363 176.1128 2.4334 -178.5211 -176.5033 2.5422 178.7398 -3.0033 -2.3781 175.8788 175.9382 -3.1172 -2.2193 178.7253 178.2018 -1.5641 -0.8957 179.3384 -0.4784 179.268 -178.2043 1.5422 -178.98 0.118 -1.4713 177.6267 179.7889 0.3985 0.4277 -178.9627 0.5341 179.6553 -177.7277 1.3935 178.5361 -2.5066 -1.1774 177.7799 -179.3552 1.6688 0.7178 -178.2582 179.4019 1.4467 -0.6669 -178.6221 1.0692 178.9762 -178.0255 -0.1184 -0.5973 -179.5027 178.4116 -0.4938 -0.9805 179.9805 178.7731 -0.2659 -177.8225 1.1149 1.5792 -179.4834 1.1902 -179.7637 -177.9346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 393.3064031999997 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10.266113 2.685715 7.907985 8.211323 8.897442 9.449690 10.028772 5.547990 7.548727 8.981200 4.841403 3.343008 5.306911 9.999108 11.086767 3.699868 4.291058 8.256232 10.166615 9.470665 11.158398 0.000000 6.343109 5.836122 1.425943 7.639979 6.479344 3.431341 7.368564 5.533618 4.717603 5.216562 5.779623 6.594854 7.031409 3.236441 4.712746 5.890554 2.378156 4.452167 4.469411 7.362923 8.143052 3.213525 4.964412 5.771022 7.201934 7.022938 8.227193 5.653355 0.000000 7.173531 5.300704 2.406778 8.515294 6.951446 1.015676 4.679483 6.133071 2.042004 2.954977 2.924152 4.198951 4.178101 2.047508 3.230498 3.173434 2.565307 4.725529 3.306358 5.283942 5.250303 3.953490 4.469959 4.576178 4.516480 5.448165 5.398698 7.169902 2.904124 0.000000 6.772898 2.576262 4.043123 8.217984 6.091610 2.542440 4.585053 6.391799 2.732011 2.185780 4.123884 3.436015 4.853476 3.018002 1.086681 5.083990 3.750886 5.112663 3.566138 3.858388 6.227224 4.750365 4.605849 2.125483 6.417053 3.371685 6.902013 6.661755 3.734980 2.820880 0.000000 7.769484 7.424696 4.046701 8.885376 7.640303 2.542166 4.585125 6.396601 2.731767 4.123785 2.185783 4.853507 3.436081 3.019626 5.083799 1.086823 3.753405 5.116453 3.567983 6.227305 3.858605 4.753970 4.608951 6.416930 2.125843 6.901913 3.371982 8.288967 5.174512 2.753031 5.033676 0.000000 5.322817 5.571130 4.566521 6.530271 4.660087 2.676412 4.489400 4.579382 2.762559 3.287379 3.285563 4.131618 4.130252 2.173764 3.699431 3.696298 3.412447 3.389151 1.086986 5.095933 5.093580 3.876356 2.136245 4.770455 4.766777 5.375181 5.371861 6.153051 5.305085 3.677944 3.642839 3.639960 0.000000 10.595713 4.505350 8.423891 11.909649 9.544044 5.808324 2.617009 10.257496 4.547755 3.391275 4.797068 2.151478 3.960997 6.759887 3.860408 6.174224 8.014920 9.006720 6.710186 1.088470 4.865486 9.049647 7.917350 3.388439 6.781492 2.142616 6.223370 11.003275 8.428758 6.254365 4.946379 6.951171 5.926224 0.000000 11.220873 8.120421 8.425800 12.352328 10.540519 5.808391 2.616944 10.260232 4.547733 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8.391265 3.443730 1.094433 5.394388 8.038392 6.394641 8.769346 3.753001 6.220323 5.464445 4.249285 6.421519 2.505152 7.699401 9.139538 4.341957 0.000000 11.179453 9.591782 6.026700 10.823428 12.285654 4.938857 5.313613 9.563067 4.680989 5.916261 3.455012 6.117848 3.945355 5.934712 7.198144 2.159547 6.478242 8.295942 6.737217 7.523430 3.435704 7.649320 7.869062 8.343605 1.095402 8.527659 2.193711 12.064344 6.983774 4.567176 7.417295 2.478489 6.666515 7.884312 4.360472 8.259636 8.600092 0.000000 9.243546 2.624317 8.482045 8.223240 10.850703 6.305162 4.574380 9.182558 5.397328 3.966654 6.187577 3.472081 5.788909 6.631902 3.451534 7.619723 7.859580 8.215443 6.194767 2.179191 6.977778 8.558471 7.058365 2.185236 8.508523 1.093644 8.228061 9.007626 9.788348 7.112466 4.328456 8.140115 5.428587 2.550164 6.991879 9.531403 7.069529 9.577199 0.000000 12.730632 9.831927 7.941470 12.252482 14.008043 6.214099 4.564892 11.224872 5.388273 6.184192 3.956076 5.775449 3.455872 7.363345 7.610887 3.441863 8.239637 9.920822 7.932511 6.962430 2.161484 9.467192 9.201190 8.456050 2.194234 8.214900 1.095278 13.373827 9.075446 6.095708 8.156272 4.339881 7.534226 6.971463 2.526240 10.226664 9.777402 2.515703 9.137589 0.000000 2.445893 8.027236 5.035343 3.527803 2.816349 6.143634 9.903867 1.043572 7.288745 7.737318 8.307479 9.081861 9.566196 4.783889 7.225844 8.355636 3.993033 2.039863 4.486871 9.785699 10.676738 2.613790 3.305275 8.118904 9.587613 9.370959 10.692253 3.722295 5.036421 6.430123 6.342637 7.553883 5.433794 10.804753 11.613543 2.440589 3.616309 9.825508 10.100768 11.656267 0.000000 2.453843 5.971371 7.172757 2.981163 3.768515 7.024852 9.513245 3.207251 7.624395 7.312989 8.894506 8.374702 9.741934 5.776207 6.332940 9.553709 5.860667 3.757655 4.752481 8.479293 11.063747 4.995101 3.617938 6.540345 10.860758 7.649838 11.567263 1.097983 7.723989 7.750857 5.683321 9.143311 5.107156 9.417140 11.748294 5.472364 3.025721 11.455428 8.000722 12.613325 4.041370 0.000000 2.447556 7.088390 8.170648 3.086063 3.076189 8.421229 11.132895 4.095774 9.139205 8.831185 10.459563 9.943890 11.362438 7.158935 7.734067 11.082141 6.983094 4.929412 6.327147 9.994822 12.709360 5.964017 5.170061 7.877339 12.422108 9.047580 13.190092 1.099023 8.457678 9.042006 6.980542 10.597159 6.797952 10.951610 13.415414 6.152867 4.741578 12.979851 9.311550 14.248902 4.597767 1.825698 0.000000 2.450175 7.771263 7.906924 3.757486 3.006150 8.174850 10.990415 3.146379 8.931047 8.817582 10.124739 9.934141 11.078692 6.822220 7.948845 10.594112 6.628825 4.260731 5.884904 10.155727 12.334030 5.485503 4.545892 8.285478 11.867908 9.405220 12.694065 1.097539 8.211882 8.798335 7.235958 10.054653 6.383058 11.092913 13.080403 5.694411 3.977773 12.337312 9.795876 13.707696 3.640765 1.826212 1.830102 0.000000 5.525930 7.754185 2.125894 4.952244 5.986886 4.588302 8.803882 5.056520 5.964507 6.735830 6.828633 8.157116 8.220066 4.081871 6.441378 6.652908 2.766372 4.266629 5.131236 9.112671 9.215249 2.895811 5.197638 7.612538 7.839711 8.894223 9.053753 7.282424 1.105829 4.133119 5.489599 5.763009 6.130431 10.149573 10.230852 2.408195 6.227726 7.985107 9.784282 9.980642 4.782087 7.302091 7.840477 7.775686 0.000000 6.125187 8.713901 2.129515 5.963299 6.525421 4.627650 8.863420 5.038251 6.017311 7.058230 6.613068 8.422025 8.068900 4.120344 7.064312 6.113094 2.785052 4.264262 5.158448 9.548159 8.888982 2.893088 5.212596 8.358007 7.161869 9.536878 8.504132 7.797313 1.106650 4.094353 6.234872 5.077777 6.154522 10.532568 9.961260 2.398843 6.233105 7.110505 10.509932 9.346587 4.643503 7.807153 8.531552 8.074852 1.812238 0.000000 7.173577 8.509185 2.052736 6.618810 7.694934 4.456798 8.452445 6.375464 5.739897 6.765687 6.262566 8.064544 7.653773 4.427288 6.824065 5.793970 3.336969 5.405328 5.727380 9.193994 8.432245 3.978825 6.120891 8.103103 6.791406 9.228362 8.064335 8.850664 1.099364 3.666725 6.057457 4.869920 6.605559 10.148167 9.475327 3.702621 7.206286 6.780521 10.202910 8.888526 6.126932 8.763031 9.487498 9.298316 1.805371 1.805991 0.000000 0.2389556 0.0826318 0.0669663 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= 319 320 320 320 320 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 118032 LenC2= 18305 LenP2D= 55404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.51D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 316 316 316 316 316 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1696.19506556737 -1696.42828862083 -0.233223053454 -1696.65184434430 -0.223555723472 -1695.51819830373 1.133646040572 -1696.78280041708 -1.264602113350 -1696.87122823307 -0.088427815997 -1696.88101886695 -0.009790633881 -1696.88312461456 -0.002105747601 -1696.88340859641 -0.000283981853 -1696.88346794892 -0.000059352510 -1696.88347332229 -0.000005373367 -1696.88330589766 0.000167424625 -1696.88330614288 -0.000000245220 -1696.88330615469 -0.000000011811 -1696.88330653020 -0.000000375514 -1696.88330657697 -0.000000046768 -1696.88330658370 -0.000000006730 -1696.88330658390 -0.000000000196 -1696.88330658401 -0.000000000116 -1696.88330658396 0.000000000050 -1696.88330658 20 1.692801761787e+03 -9.654136340784e+03 3.426267334280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584104993. IVT= 357988 IEndB= 357988 NGot= 2818572288 MDV= 1253264816 LenX= 1253264816 LenY= 1253152819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.61246221e-01 1.55048236e-01 -2.52303003e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009211895 0.024481274 -0.115601316 0.024849461 -0.038835672 -0.012341592 -0.017193158 0.026620074 -0.030644227 0.147142513 0.063326842 0.075204932 -0.118131126 -0.094967985 0.091780449 0.003771916 -0.000264457 -0.028085891 -0.028413150 -0.005967648 0.017416030 -0.025643228 0.037297921 -0.015877648 0.025691618 0.003787506 0.002839930 0.023943082 0.002407944 -0.013324805 0.025015770 0.000310706 -0.014603053 -0.013268659 0.014078466 0.005986763 -0.009253821 -0.013884629 0.005128027 -0.032818240 -0.005878555 0.014622850 0.015397645 -0.025830196 -0.008150774 0.005620693 0.028483348 -0.005208739 0.017667640 0.000477592 0.014745403 0.013662619 0.005612886 0.007510210 0.005112950 0.000009323 0.012946229 -0.011801072 -0.039641280 0.009100664 -0.026671420 0.032903995 0.013561391 0.000961578 -0.001305536 -0.004866944 -0.008069054 -0.001016258 0.012725109 -0.003328843 0.053312536 -0.001010514 0.026068172 0.001734102 -0.015409455 -0.029268411 -0.003560876 0.017268416 -0.027265355 -0.011667662 0.016581127 0.012419989 -0.027493771 -0.034000537 0.001172422 -0.013872015 -0.009885941 0.003257566 0.003649177 -0.009019849 0.004334815 0.004877792 -0.001750656 0.005475407 -0.005033598 -0.002150992 -0.005838026 -0.000791537 0.000735513 -0.003353100 0.002875919 0.001758032 -0.002669698 -0.004871813 0.001783080 0.002616448 0.000734596 -0.006208790 0.003488390 0.000328108 0.003312860 0.002598268 0.005662820 -0.001769085 -0.001579843 -0.005811662 0.001344442 -0.004350989 0.003941606 0.002332290 0.004567637 -0.000930439 0.007470443 0.002961254 0.002753482 -0.003061647 0.003170161 -0.004948743 0.000582658 -0.004572905 -0.000620571 -0.003145649 -0.004266066 -0.009251447 0.003378884 0.007293310 -0.006238551 0.000624437 -0.001293267 0.003016882 -0.004622062 0.147142513 0.027388999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1697.00075033781 -1697.00075832591 -0.000007988096 -1697.00074933432 0.000008991588 -1697.00075871629 -0.000009381974 -1697.00075906173 -0.000000345435 -1697.00075908531 -0.000000023583 -1697.00075909357 -0.000000008256 -1697.00075909390 -0.000000000333 -1697.00075909391 -0.000000000012 -1697.00075909399 -0.000000000074 -1697.00075909 10 1.689736909430e+03 -9.493995031370e+03 3.348844405351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584104993. IVT= 357988 IEndB= 357988 NGot= 2818572288 MDV= 1253264816 LenX= 1253264816 LenY= 1253152819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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22.694424 22.740561 22.756873 22.765132 22.782777 31.502442 31.535752 31.567890 41.404058 41.430908 41.533024 52.986395 191.495372 121.097795 37.167783 29.116686 29.119695 29.119850 22.044722 22.048098 22.045195 15.956893 15.954878 15.954695 15.955227 15.958287 15.953450 15.953305 15.955876 15.952947 15.952484 15.954348 15.954179 15.953282 15.954133 15.952602 15.954033 15.955846 15.954023 15.955686 15.954425 15.953992 18.404344 17.466354 17.472240 17.476509 3.668163 2.514473 2.604745 1.858571 1.838560 2.863866 1.821483 1.556745 1.694122 1.644560 1.662774 1.652792 1.687495 1.817691 1.757577 1.708309 1.758800 1.710525 1.659628 1.617618 1.615198 2.416006 1.587433 1.776406 1.579593 1.662152 1.485516 1.432046 1.475286 1.683978 1.692562 1.920213 1.466296 1.415641 1.236588 1.382841 1.383635 1.327017 1.383665 1.396798 1.879736 1.255063 1.486107 1.615284 1.557015 1.473156 1.330113 1.452480 1.636520 1.587943 1.414282 2.085890 1.857641 1.390282 1.364001 1.621624 1.474950 1.795458 2.201982 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1.998154 1.991950 1.955362 2.234676 2.391236 2.420700 2.002964 2.215639 2.100204 2.654292 1.931903 2.313921 2.299350 2.263536 2.306376 2.566712 2.381372 2.221816 2.367908 2.864821 2.730619 2.605981 2.427999 2.670658 2.414502 2.365777 2.988026 2.161486 2.157970 2.664883 2.316440 2.745791 2.287519 2.575763 2.594400 2.401809 2.449915 2.310566 2.578387 2.459197 2.567545 2.437780 2.140656 2.625574 2.597415 2.732293 2.701974 2.732066 2.916077 3.025290 3.019470 2.851942 2.882159 2.946230 2.803358 2.833950 2.929501 2.918686 2.816297 2.767812 2.840049 2.809879 2.743214 2.945449 2.894216 2.740561 2.537526 2.888265 2.657127 2.807350 2.791387 2.762785 2.929733 3.007457 2.705244 3.083510 2.964319 2.856202 2.624905 2.927302 2.989901 2.768707 2.985281 3.009388 2.820487 2.972597 3.137954 3.630396 4.357712 3.757751 2.918335 3.032935 3.132159 4.037002 4.270690 4.161031 5.425943 6.408817 13.863858 13.876376 13.836817 29.665405 57.410744 57.409820 57.404997 57.408593 57.391488 57.395331 57.404103 57.408274 57.398364 57.405954 57.414947 57.406264 57.397128 57.400312 57.402897 57.401390 57.401649 57.395407 57.383481 57.382571 57.384459 80.067728 80.069700 80.066916 105.859116 105.856605 105.840946 135.434513 495.209462 1.689736909430D+03 PT47835.800S Fri Sep 1 01:41:58 2017 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 S F O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.185767 -0.161792 -0.285958 -0.559996 -0.548165 -0.519386 0.030241 -0.717052 0.154611 0.289640 0.242545 -0.087229 -0.077031 0.317552 -0.545046 -0.377620 0.192559 0.508913 -0.356529 -0.277307 -0.321199 -0.537714 -0.365641 0.309943 -0.263172 -0.395403 -0.232853 -0.807156 -0.532870 0.312871 0.272506 0.269970 0.260368 0.272571 0.268096 0.248842 0.266120 0.241658 0.264212 0.242285 0.321734 0.250682 0.294847 0.272591 0.214042 0.221560 0.242391 0.00000 -14.05625 -14.02942 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0.51226 0.24124 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 S F O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.936673 -0.194689 -0.317673 -0.542986 -0.560804 -0.483568 -0.026851 -0.476270 0.229233 0.271691 0.240338 -0.126935 -0.087006 0.283532 -0.501766 -0.384976 0.188574 0.270972 -0.290089 -0.269577 -0.307449 -0.433372 -0.339600 0.313622 -0.255472 -0.383029 -0.231981 -0.748039 -0.527665 0.349736 0.303820 0.235458 0.271753 0.272880 0.268307 0.251015 0.248432 0.231765 0.263005 0.236100 0.274267 0.270579 0.286155 0.276594 0.241891 0.226907 0.246496 0.00000 -1.27965586e+00 1.90666360e+00 -3.50571576e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2526 4.8463 -0.0891 5.8372 -204.0709 -168.5746 -159.8066 7.0246 10.5893 -23.9274 -26.5869 8.9094 17.6775 7.0246 10.5893 -23.9274 -470.1368 134.0854 38.6285 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0.000029613 -0.000029530 0.000005836 -0.000041353 0.000002977 -0.000001351 0.000008710 0.000001317 -0.000006336 -0.000000046 -0.000002833 0.000001038 0.000000319 0.000020279 -0.000005006 0.000023994 -0.000004145 0.000000632 0.000000974 0.000006598 -0.000004406 -0.000004751 0.000004935 -0.000002521 -0.000001066 -0.000004195 0.000000922 0.000002691 -0.000004252 -0.000003328 0.000004468 0.000004695 0.000010203 -0.000011643 -0.000006673 0.000002942 0.000004737 0.000001082 0.000001707 0.000003831 0.000000503 0.000000487 -0.000002306 -0.000000787 0.000000654 0.000000757 0.000000005 0.000000742 0.000001049 -0.000000085 -0.000000164 -0.000001206 0.000000356 -0.000002278 0.000000456 -0.000005929 0.000004569 -0.000004878 0.000000861 0.000001684 -0.000001110 -0.000002509 0.000000313 0.000001973 0.000002420 -0.000001727 -0.000001592 0.000000406 0.000000342 -0.000000096 -0.000002866 0.000005705 -0.000002805 0.000000808 -0.000000768 0.000002803 -0.000003033 -0.000001756 -0.000003220 -0.000004553 0.000000930 0.000003332 -0.000000399 0.000000989 -0.000001012 -0.000001022 0.000001051 -0.000000138 0.000000492 0.000001679 -0.000002844 393.3064031999997 AuxInfo=1/0/N:29,25,27,16,21,26,23,20,19,15,22,24,18,11,10,13,12,14,17,9,2,8,7,6,3;28,4,5,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:47S3FOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s12;s13;s17s18;s18s19;s2s15;s16;s20s24;s21s25;s1;s3;s6;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000154957 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H18FN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.3064031999997 0 1 AuxInfo=1/0/N:29,25,27,16,21,26,23,20,19,15,22,24,18,11,10,13,12,14,17,9,2,8,7,6,3;28,4,5,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:47S3FOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s12;s13;s17s18;s18s19;s2s15;s16;s20s24;s21s25;s1;s3;s6;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14945.inp" -scrdir="/scratch/" chk=000154957-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154957 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 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000035 0.100508 0.025010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.066419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2758.4129555989 334 780 334 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.3064031999997 AuxInfo=1/0/N:29,25,27,16,21,26,23,20,19,15,22,24,18,11,10,13,12,14,17,9,2,8,7,6,3;28,4,5,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:47S3FOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s12;s13;s17s18;s18s19;s2s15;s16;s20s24;s21s25;s1;s3;s6;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.900443 0.000000 5.999944 6.845865 0.000000 1.637757 5.723922 5.450640 0.000000 1.639502 8.452787 6.882468 2.847086 0.000000 6.751931 5.258321 2.615111 6.090101 8.054274 0.000000 10.149159 5.580146 6.863819 9.397948 11.674721 4.307383 0.000000 2.153854 7.167780 4.992281 3.135805 3.087407 5.662244 9.177524 0.000000 7.737726 4.934058 4.006573 7.029291 9.150968 1.416730 2.891983 6.686944 0.000000 7.767318 3.717690 4.990680 6.924158 9.289913 2.496607 2.499260 7.003233 1.431696 0.000000 9.003935 6.175137 4.758683 8.386228 10.371576 2.446393 2.489425 7.764460 1.433037 2.470458 0.000000 9.076107 4.216913 6.359110 8.245835 10.635516 3.800716 1.368961 8.303826 2.476082 1.463437 2.808548 0.000000 10.116513 6.392757 6.182242 9.453289 11.558070 3.771729 1.370693 8.944001 2.483171 2.823175 1.459019 2.345997 0.000000 5.427979 5.192218 2.376382 4.930864 6.732941 1.398030 5.328108 4.266475 2.539314 3.243973 3.650685 4.635547 4.925122 0.000000 6.848211 2.405877 5.037065 5.852471 8.401509 2.987940 3.774216 6.442995 2.529199 1.438089 3.813588 2.496878 4.253864 3.262759 0.000000 9.400576 7.450949 4.560858 8.916958 10.632429 2.892913 3.768081 7.961208 2.525533 3.812812 1.438813 4.243325 2.490795 4.007378 5.050214 0.000000 4.904729 6.130402 1.406475 4.492738 5.961838 2.410799 6.651941 3.761767 3.779664 4.571546 4.757319 5.992422 6.133125 1.439214 4.446559 4.800768 0.000000 2.964831 6.293663 3.780710 3.248145 4.146798 4.254596 7.880743 1.408149 5.307996 5.702975 6.393938 7.042048 7.602921 2.859809 5.245413 6.615055 2.452383 0.000000 4.928420 4.790347 3.687355 4.629887 6.379992 2.501775 5.453252 3.724297 3.105974 3.374489 4.242409 4.630804 5.287830 1.420985 3.190860 4.801670 2.458036 2.463541 0.000000 9.456805 3.681947 7.470587 8.552927 11.062844 4.998110 2.397877 8.930589 3.792814 2.503979 4.250230 1.441730 3.651111 5.648845 2.856927 5.684233 6.998703 7.770060 5.427862 0.000000 11.404326 7.794538 7.147993 10.801641 12.806348 4.942597 2.405073 10.105908 3.794290 4.261530 2.497473 3.653405 1.438645 6.119184 5.690444 2.845466 7.231994 8.774407 6.532686 4.801755 0.000000 3.734013 6.612396 2.493874 3.663124 4.666273 3.706561 7.796597 2.502740 4.994760 5.628331 6.013858 7.048433 7.354275 2.470774 5.293001 6.055644 1.397396 1.433652 2.840690 7.931869 8.469177 0.000000 3.752406 5.389618 4.218564 3.819651 5.179747 3.761631 6.801618 2.427054 4.503298 4.704988 5.613472 5.932417 6.664629 2.450053 4.288345 6.054648 2.818040 1.425436 1.402366 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6.451735 5.521058 3.483406 0.000000 8.759290 7.625407 3.692520 8.351725 9.891306 2.573389 4.673258 7.260327 2.777545 4.196787 2.198730 4.924703 3.486833 3.495052 5.234106 1.095510 4.025560 5.938283 4.451169 6.353758 3.940099 5.248956 5.579654 6.529319 2.154845 7.047635 3.448202 9.714924 4.845681 2.202735 5.223469 0.000000 5.715738 4.413924 4.553435 5.383388 7.237703 2.771834 4.701246 4.592369 2.839961 2.818034 3.906468 3.865227 4.708321 2.179054 2.782058 4.691687 3.451691 3.450917 1.092892 4.583101 5.975443 3.933341 2.166287 3.707232 5.926512 4.533295 6.489821 5.953539 5.872946 3.758245 2.692397 4.585000 0.000000 10.497824 4.586859 8.455618 9.619207 12.112493 5.934945 2.572926 9.937340 4.642502 3.477380 4.839736 2.168707 3.940552 6.649419 3.949741 6.230449 8.018508 8.788789 6.411107 1.093430 4.838373 8.970410 7.566846 3.428668 6.789870 2.173792 6.193323 10.439003 9.876931 6.645560 5.040886 7.016518 5.510599 0.000000 12.240399 8.157153 8.179202 11.606682 13.686403 5.892986 2.584965 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5.916260 3.455011 6.117847 3.945355 5.934712 7.198144 2.159547 6.478243 8.295942 6.737218 7.523430 3.435703 7.649320 7.869062 8.343605 1.095401 8.527659 2.193711 12.064344 6.983774 4.567176 7.417295 2.478489 6.666515 7.884312 4.360472 8.259637 8.600092 0.000000 9.243547 2.624318 8.482045 8.223241 10.850703 6.305162 4.574380 9.182559 5.397328 3.966655 6.187577 3.472081 5.788909 6.631902 3.451534 7.619723 7.859581 8.215443 6.194767 2.179191 6.977778 8.558471 7.058366 2.185236 8.508523 1.093644 8.228061 9.007627 9.788348 7.112466 4.328456 8.140116 5.428587 2.550163 6.991879 9.531404 7.069529 9.577199 0.000000 12.730632 9.831926 7.941469 12.252482 14.008043 6.214098 4.564892 11.224872 5.388272 6.184191 3.956075 5.775448 3.455871 7.363344 7.610887 3.441863 8.239638 9.920821 7.932512 6.962430 2.161483 9.467191 9.201190 8.456050 2.194234 8.214900 1.095277 13.373827 9.075446 6.095708 8.156272 4.339881 7.534225 6.971463 2.526240 10.226664 9.777401 2.515703 9.137588 0.000000 2.445893 8.027235 5.035343 3.527803 2.816349 6.143634 9.903866 1.043571 7.288745 7.737318 8.307479 9.081860 9.566196 4.783889 7.225844 8.355635 3.993032 2.039863 4.486871 9.785698 10.676738 2.613790 3.305275 8.118904 9.587612 9.370959 10.692253 3.722295 5.036421 6.430122 6.342637 7.553882 5.433794 10.804753 11.613542 2.440588 3.616309 9.825507 10.100768 11.656266 0.000000 2.453843 5.971371 7.172757 2.981163 3.768516 7.024852 9.513245 3.207252 7.624395 7.312989 8.894506 8.374702 9.741934 5.776208 6.332940 9.553709 5.860667 3.757656 4.752481 8.479293 11.063747 4.995102 3.617938 6.540344 10.860758 7.649837 11.567263 1.097984 7.723989 7.750856 5.683321 9.143311 5.107156 9.417139 11.748294 5.472365 3.025721 11.455427 8.000722 12.613325 4.041371 0.000000 2.447556 7.088390 8.170648 3.086062 3.076188 8.421230 11.132895 4.095774 9.139206 8.831186 10.459564 9.943890 11.362438 7.158936 7.734068 11.082141 6.983094 4.929412 6.327146 9.994823 12.709360 5.964018 5.170061 7.877340 12.422108 9.047580 13.190093 1.099023 8.457678 9.042006 6.980542 10.597159 6.797953 10.951610 13.415414 6.152867 4.741578 12.979851 9.311551 14.248902 4.597767 1.825699 0.000000 2.450175 7.771263 7.906924 3.757486 3.006150 8.174850 10.990415 3.146379 8.931047 8.817582 10.124739 9.934141 11.078692 6.822220 7.948845 10.594111 6.628824 4.260731 5.884903 10.155727 12.334030 5.485503 4.545892 8.285478 11.867908 9.405220 12.694065 1.097539 8.211882 8.798335 7.235958 10.054653 6.383058 11.092912 13.080402 5.694411 3.977773 12.337312 9.795877 13.707695 3.640765 1.826212 1.830102 0.000000 5.525931 7.754185 2.125895 4.952245 5.986887 4.588302 8.803882 5.056521 5.964508 6.735830 6.828633 8.157116 8.220066 4.081872 6.441378 6.652908 2.766372 4.266629 5.131237 9.112671 9.215249 2.895811 5.197639 7.612538 7.839711 8.894223 9.053753 7.282424 1.105830 4.133118 5.489600 5.763009 6.130431 10.149573 10.230852 2.408195 6.227726 7.985107 9.784283 9.980642 4.782087 7.302092 7.840477 7.775686 0.000000 6.125188 8.713902 2.129516 5.963300 6.525421 4.627651 8.863420 5.038251 6.017312 7.058230 6.613069 8.422025 8.068901 4.120344 7.064313 6.113094 2.785053 4.264263 5.158449 9.548160 8.888983 2.893088 5.212596 8.358008 7.161869 9.536879 8.504133 7.797313 1.106651 4.094354 6.234873 5.077777 6.154523 10.532569 9.961261 2.398844 6.233105 7.110505 10.509933 9.346587 4.643503 7.807153 8.531552 8.074853 1.812238 0.000000 7.173577 8.509185 2.052736 6.618810 7.694934 4.456798 8.452444 6.375463 5.739898 6.765687 6.262566 8.064543 7.653773 4.427288 6.824065 5.793970 3.336969 5.405328 5.727380 9.193993 8.432245 3.978825 6.120891 8.103103 6.791406 9.228362 8.064335 8.850663 1.099363 3.666725 6.057457 4.869920 6.605559 10.148166 9.475327 3.702620 7.206286 6.780522 10.202910 8.888526 6.126932 8.763031 9.487497 9.298315 1.805371 1.805991 0.000000 C21H18FN3O3S 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 0 393.3064031999997 AuxInfo=1/0/N:29,25,27,16,21,26,23,20,19,15,22,24,18,11,10,13,12,14,17,9,2,8,7,6,3;28,4,5,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:47S3FOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s12;s13;s17s18;s18s19;s2s15;s16;s20s24;s21s25;s1;s3;s6;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2389556 0.0826318 0.0669663 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= 23005 NPrTT= 118032 LenC2= 18305 LenP2D= 55404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.51D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 316 316 316 316 316 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1696.29113270539 -1696.49649995900 -0.205367253611 -1695.87515323426 0.621346724744 -1696.19890327446 -0.323750040204 -1696.87176640566 -0.672863131194 -1696.02554605475 0.846220350903 -1696.82995544316 -0.804409388407 -1696.94172785456 -0.111772411397 -1696.99547933844 -0.053751483883 -1697.00005249998 -0.004573161536 -1697.00044615698 -0.000393657005 -1697.00051106380 -0.000064906815 -1697.00053585473 -0.000024790937 -1697.00070820706 -0.000172352324 -1697.00070386151 0.000004345549 -1697.00070877183 -0.000004910324 -1697.00070890008 -0.000000128246 -1697.00070906636 -0.000000166277 -1697.00070911981 -0.000000053454 -1697.00070912534 -0.000000005528 -1697.00070912570 -0.000000000366 -1697.00070912584 -0.000000000137 -1697.00070912588 -0.000000000042 -1697.00070913 23 1.689737243942e+03 -9.493995411112e+03 3.348844502446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1584106877. IVT= 359872 IEndB= 359872 NGot= 2818572288 MDV= 1253262932 LenX= 1253262932 LenY= 1253150935 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1583761149. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 4.97D+03 6.46D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.88D+03 7.76D+00. 141 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 9.96D+00 4.30D-01. 141 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.14D-02 1.20D-02. 119 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 3.35D-06 1.31D-04. 25 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 3.18D-10 1.10D-06. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 3.25D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 711 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 391.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 632.144 49.029 364.695 14.923 0.705 177.634 1585.088 142.232 833.359 85.764 36.049 387.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6762.600S Fri Sep 1 01:51:28 2017 -88.26112 -24.28078 -18.82307 -18.75829 -18.75649 -14.05625 -14.02942 -14.00632 -10.00272 -9.98916 -9.98164 -9.98008 -9.97283 -9.96000 -9.95699 -9.95552 -9.94709 -9.94176 -9.94166 -9.93287 -9.92951 -9.92791 -9.92775 -9.92736 -9.92716 -9.92561 -9.92512 -9.92367 -9.91906 -7.85396 -5.87440 -5.87230 -5.86975 -1.10978 -0.99798 -0.94915 -0.90330 -0.87748 -0.86366 -0.84193 -0.79939 -0.78897 -0.77410 -0.74103 -0.70909 -0.70738 -0.70295 -0.69686 -0.68273 -0.67100 -0.65194 -0.61994 -0.59428 -0.58918 -0.57576 -0.55869 -0.55691 -0.54693 -0.52218 -0.51949 -0.49976 -0.49889 -0.48118 -0.46309 -0.46000 -0.44896 -0.44140 -0.43800 -0.43385 -0.43152 -0.42338 -0.41701 -0.41454 -0.41245 -0.40743 -0.40323 -0.40166 -0.39993 -0.39608 -0.38570 -0.38423 -0.37972 -0.37461 -0.36904 -0.36668 -0.35568 -0.33849 -0.33530 -0.33422 -0.32751 -0.32295 -0.31950 -0.31331 -0.30465 -0.29480 -0.28412 -0.25787 -0.25101 -0.24034 -0.23837 -0.23531 -0.23293 -0.22752 -0.22507 -0.21870 -0.20611 -0.18379 -0.12799 -0.11465 -0.06537 -0.05384 -0.04610 -0.04037 -0.02676 -0.01683 -0.00652 -0.00056 0.01004 0.02635 0.04400 0.06350 0.06820 0.07479 0.07649 0.08386 0.08936 0.09550 0.09941 0.10752 0.11840 0.12383 0.12605 0.12782 0.13266 0.13609 0.14209 0.14587 0.14980 0.15131 0.15415 0.15424 0.15955 0.16118 0.16985 0.17870 0.18003 0.19333 0.20162 0.21048 0.21412 0.21905 0.22175 0.23077 0.23127 0.23612 0.23951 0.24493 0.24653 0.24829 0.25397 0.25817 0.26174 0.26867 0.27074 0.27795 0.28164 0.28485 0.29205 0.29568 0.29963 0.30659 0.31120 0.31865 0.32186 0.33063 0.33469 0.33781 0.34680 0.35198 0.35402 0.35637 0.35809 0.36316 0.36516 0.36766 0.37054 0.37261 0.37692 0.37976 0.38597 0.38906 0.39360 0.40139 0.40208 0.40700 0.41130 0.41926 0.42154 0.42772 0.43329 0.43664 0.44903 0.45297 0.46103 0.47185 0.47865 0.48527 0.48935 0.49603 0.50216 0.50928 0.52048 0.53785 0.54378 0.55109 0.56417 0.57430 0.57988 0.58614 0.59266 0.59629 0.60030 0.60920 0.62012 0.62819 0.63134 0.63312 0.64088 0.64325 0.65152 0.67265 0.67937 0.68895 0.69954 0.70409 0.71148 0.71438 0.73211 0.73917 0.75303 0.76544 0.77593 0.77905 0.79021 0.79755 0.80266 0.80528 0.81015 0.82364 0.83943 0.86546 0.88383 0.88880 0.89680 0.90702 0.91648 0.92958 0.93161 0.94272 0.95402 0.95672 0.96299 0.97318 0.98203 0.99286 0.99874 1.00145 1.02572 1.02672 1.03200 1.04737 1.05971 1.06538 1.07860 1.08870 1.10470 1.11138 1.12301 1.13709 1.14633 1.16181 1.18235 1.18879 1.19541 1.20818 1.23800 1.25245 1.29738 1.30337 1.34087 1.35292 1.37403 1.38270 1.44039 1.46604 1.47186 1.50341 1.54256 1.58377 1.76956 1.93591 5.07541 5.09134 5.11132 7.27616 22.23616 22.30932 22.41418 22.48096 22.49534 22.51345 22.53421 22.54252 22.55315 22.58194 22.58816 22.62080 22.65249 22.66509 22.67019 22.68154 22.69442 22.74057 22.75688 22.76513 22.78278 31.50244 31.53575 31.56790 41.40406 41.43091 41.53302 52.98640 191.49537 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 S F O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.936704 -0.194697 -0.317621 -0.543055 -0.560779 -0.483431 -0.026971 -0.476518 0.229105 0.271827 0.240122 -0.126644 -0.086818 0.283592 -0.502122 -0.384748 0.188308 0.271528 -0.290083 -0.269642 -0.307458 -0.433392 -0.339734 0.313653 -0.255499 -0.383039 -0.232002 -0.747983 -0.527617 0.349721 0.303883 0.235326 0.271709 0.272908 0.268294 0.251085 0.248380 0.231762 0.262997 0.236095 0.274301 0.270549 0.286135 0.276582 0.241881 0.226889 0.246518 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 S F O O O N N N C C C C C C C C C C C C C C C C C C C C C 0.936704 -0.194697 -0.317621 -0.543055 -0.560779 -0.133710 -0.026971 -0.202217 0.229105 0.271827 0.240122 -0.126644 -0.086818 0.283592 -0.198239 -0.149422 0.188308 0.271528 -0.018374 0.003266 -0.039164 -0.182307 -0.091354 0.313653 -0.023737 -0.120042 0.004092 0.085283 0.187671 0.00000 -1.60782707e+00 -1.49737361e+00 -6.67767620e-01 6.32144466e+02 4.90285681e+01 3.64694638e+02 1.49228945e+01 7.05189970e-01 1.77634446e+02 -4.3758 -0.0017 -0.0011 -0.0003 1.2677 2.9832 5.6489 16.4675 19.1723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.2952 16.3826 19.1586 35.6180 41.1094 48.2095 66.9764 101.6478 104.1665 110.4551 119.0707 131.7744 136.8682 155.0123 163.1992 178.7883 200.3536 207.9640 224.6525 244.8481 254.6180 263.5839 283.3613 301.1924 311.3500 344.7480 366.1393 370.5455 377.2369 388.5691 403.1997 407.2498 451.4987 455.9198 466.7656 479.2938 519.4080 527.6571 536.0674 543.1117 563.9440 569.7894 583.8466 607.5351 623.3266 632.9455 645.6451 665.7122 711.3809 717.3699 722.7235 739.1741 757.1903 771.5448 788.5923 794.8142 815.4431 820.5784 831.1882 852.6702 868.0633 872.5627 873.2140 878.3669 881.4330 913.9414 930.3395 958.1928 966.9190 969.7328 969.8984 975.4745 996.6648 1002.3390 1011.5324 1021.8230 1067.0900 1107.9838 1117.8804 1119.5540 1139.7979 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