Gaussian 09 GINC-KIMIK2020 CBGUSER 000178287 EM64L-G09RevD.01 13-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 353.6745999999997 0 1 AuxInfo=1/0/N:17,18,25,26,12,13,14,15,24,23,20,11,8,9,16,10,22,21,19,1,6,5,7,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:48ClO1O1O1NNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s5;s5;s9;s9;s10s12;s10s13;s11;s8;s8;s2s5s6;s16;s1s16;s7s20;s21;s22s23;s6;s6;s8;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11409.inp" -scrdir="/scratch/" chk=000178287.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 000178287 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 5 5 6 6 6 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 17 18 18 18 20 20 21 22 23 23 24 25 25 25 26 26 26 21 19 7 7 10 11 19 19 25 26 22 9 17 18 27 12 13 14 15 16 28 29 14 30 15 31 32 33 20 21 34 35 36 37 38 39 22 40 23 24 24 41 42 43 44 45 46 47 48 1.7259 1.237 1.2547 1.2549 1.4448 1.4667 1.4123 1.4084 1.4563 1.4619 1.4199 1.4916 1.5404 1.5404 1.0986 1.3949 1.3949 1.3708 1.3707 1.5014 1.0926 1.0975 1.395 1.0867 1.3948 1.0865 1.0824 1.0847 1.3917 1.3914 1.0953 1.0954 1.0957 1.0958 1.0954 1.0954 1.3949 1.0868 1.3949 1.3949 1.3949 1.087 1.0869 1.0935 1.0937 1.0932 1.0916 1.0923 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 19 19 25 3 3 4 9 9 9 17 17 18 8 8 12 5 5 14 5 5 5 16 16 28 9 9 14 9 9 15 10 10 12 10 10 13 11 11 20 8 8 8 34 34 35 8 8 8 37 37 38 2 2 5 16 16 22 1 1 16 7 7 20 21 21 24 22 22 23 6 6 6 43 43 44 6 6 6 46 46 47 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 11 19 19 25 26 26 4 22 22 17 18 27 18 27 27 12 13 13 14 15 15 16 28 29 28 29 29 14 30 30 15 31 31 12 32 32 13 33 33 20 21 21 34 35 36 35 36 36 37 38 39 38 39 39 5 6 6 22 40 40 16 23 23 20 24 24 24 41 41 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 120.2613 120.2605 119.4783 122.2173 122.2122 115.5705 122.0201 118.9925 118.9874 112.4663 112.4698 108.8332 109.8248 106.4362 106.4463 119.9976 119.995 120.0074 118.1929 118.2179 123.5891 111.981 107.1295 109.4262 115.3027 107.7052 104.9829 119.9877 120.9431 119.0677 119.9966 121.219 118.7778 118.2098 123.9981 117.7601 118.2093 123.9388 117.6913 118.1251 121.3958 120.4791 111.9785 110.4987 110.7957 107.7037 107.8354 107.8695 110.7839 110.5118 111.9571 107.8867 107.8225 107.7211 122.168 121.7233 116.0994 119.7567 119.7835 120.4498 121.5495 118.6931 119.7574 120.0133 119.9803 120.0064 120.0108 120.8708 119.1184 119.9896 122.0331 117.9773 108.9041 109.0453 110.5669 109.8593 109.3036 109.1505 113.3666 111.1588 106.9376 112.5311 105.596 106.7 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 19 19 10 10 10 19 19 19 10 10 11 11 25 25 26 26 19 19 19 26 26 26 19 19 19 25 25 25 3 3 4 4 17 17 18 18 27 27 9 9 9 18 18 18 27 27 27 9 9 9 17 17 17 27 27 27 8 8 13 13 8 8 12 12 5 5 15 15 5 5 14 14 5 5 28 28 29 29 9 9 30 30 9 9 31 31 11 11 21 21 11 11 20 20 16 16 40 40 1 1 16 16 7 7 20 20 21 21 41 41 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 10 11 11 11 11 11 11 19 19 19 19 19 19 19 19 25 25 25 25 25 25 26 26 26 26 26 26 22 22 22 22 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 14 15 14 15 16 28 29 16 28 29 2 6 2 6 2 5 2 5 43 44 45 43 44 45 46 47 48 46 47 48 20 24 20 24 12 13 12 13 12 13 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 30 14 30 15 31 15 31 12 32 12 32 13 33 13 33 20 21 20 21 20 21 10 32 10 32 10 33 10 33 22 40 22 40 1 23 1 23 7 24 7 24 24 41 24 41 23 42 23 42 22 42 22 42 30.0031 -149.9892 -149.9986 30.0091 59.9966 -67.3549 179.3444 -120.0018 112.6467 -0.654 -149.9948 31.099 30.0036 -148.9026 29.9918 -151.0967 -150.0034 28.9081 -115.9096 124.2165 4.2032 64.0859 -55.788 -175.8014 11.6225 -116.3161 127.5814 -168.373 63.6884 -52.414 179.9742 0.0043 -0.051 179.9792 -117.6916 62.3017 117.6848 -62.3219 -0.0107 179.9826 -65.3534 174.5818 55.0829 60.7129 -59.3519 -178.8508 175.5555 55.4907 -64.0082 -55.1516 -174.6728 65.2455 178.784 59.2629 -60.8188 63.9479 -55.5733 -175.655 179.9997 -0.4373 0.0064 179.5694 -179.9897 -0.9393 0.0036 179.054 -179.9933 2.115 -0.0014 -177.8931 -179.9968 4.7253 0.0113 -175.2666 44.9957 -135.0112 167.8258 -12.1811 -75.3594 104.6337 -0.0076 178.0172 -179.5787 -1.5539 -0.0122 175.5641 -179.0857 -3.5094 179.9727 1.1174 -0.0205 -178.8758 -0.011 -179.9803 179.9819 0.0126 -179.9576 0.0122 -1.1101 178.8597 -179.9666 0.0244 0.0035 179.9946 179.9737 -0.0322 0.0038 179.998 -0.0117 179.9938 179.9971 0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105722 LenC2= 17893 LenP2D= 54960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.00D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00232 0.00235 0.00709 0.00803 0.00878 0.00923 0.01122 0.01140 0.01203 0.01433 0.01590 0.01625 0.01691 0.01945 0.02025 0.02152 0.02156 0.02156 0.02157 0.02157 0.02159 0.02164 0.02180 0.02183 0.02199 0.02221 0.02306 0.02334 0.02446 0.03113 0.03777 0.04806 0.04837 0.05402 0.05408 0.05472 0.05477 0.05524 0.05791 0.06538 0.07257 0.07467 0.07561 0.07632 0.09695 0.10219 0.13476 0.15436 0.15711 0.15884 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16013 0.16014 0.16048 0.16094 0.16188 0.16316 0.16865 0.18374 0.21694 0.21959 0.22336 0.22488 0.23007 0.23584 0.24236 0.24403 0.24626 0.24662 0.24845 0.24932 0.24995 0.25000 0.25005 0.25177 0.25310 0.27046 0.28484 0.28574 0.29593 0.30012 0.32578 0.33345 0.33842 0.33915 0.34049 0.34144 0.34156 0.34192 0.34199 0.34199 0.34222 0.34278 0.34411 0.34465 0.34479 0.34535 0.34639 0.35147 0.35157 0.35175 0.35188 0.35216 0.35512 0.35669 0.36369 0.36651 0.37393 0.39038 0.41320 0.41744 0.42438 0.42459 0.43002 0.43824 0.44241 0.46420 0.46502 0.46519 0.46601 0.46972 0.47862 0.50457 0.50913 0.58014 0.77954 0.81425 0.87676 RFO step: Lambda=-4.99039713D-07. 1 2 3 0.00207051 0.00000200 0.00000000 0.00000127 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 3.45556 2.41328 2.44327 2.43731 2.72166 2.80762 2.69803 2.62613 2.78391 2.78075 2.80529 2.89243 2.93383 2.93317 2.09578 2.67631 2.68350 2.67919 2.68520 2.88353 2.08310 2.08591 2.66826 2.07326 2.66087 2.07254 2.06918 2.06979 2.67703 2.67449 2.09006 2.08984 2.08765 2.08816 2.08993 2.09034 2.65929 2.06932 2.66817 2.66983 2.65548 2.06597 2.06457 2.09325 2.09147 2.07821 2.07835 2.09234 2.09125 2.06889 2.15813 2.01757 2.06363 2.18246 2.02779 2.16488 2.05528 2.06301 1.94701 1.94943 1.87592 1.93321 1.87724 1.87722 2.11464 2.12034 2.04814 2.10425 2.10997 2.06836 1.98007 1.91656 1.85589 1.92324 1.90000 1.88457 2.12491 2.08209 2.07619 2.12204 2.09017 2.07078 2.09983 2.10172 2.08163 2.10288 2.08734 2.09291 2.07913 2.15939 2.04460 1.93827 1.92989 1.94105 1.88043 1.88091 1.89116 1.94171 1.92993 1.93819 1.88995 1.88220 1.87969 2.10513 2.13429 2.04333 2.09344 2.08287 2.10672 2.09839 2.03822 2.14657 2.07752 2.07021 2.13544 2.08229 2.09516 2.10573 2.06393 2.09368 2.12557 1.93570 1.92165 1.90184 1.89569 1.89108 1.91764 1.92757 1.95622 1.89907 1.88890 1.89576 1.89519 0.73694 -2.36655 -2.71291 0.46678 1.04417 -1.11643 3.13205 -1.81359 2.30900 0.27429 -2.41643 0.75635 0.42514 -2.68526 0.22112 -2.95223 -2.76836 0.34148 -1.90583 2.27870 0.17439 1.09708 -1.00158 -3.10589 0.21625 -1.89140 2.29558 -2.77603 1.39951 -0.69669 3.10945 -0.03476 -0.03701 3.10197 -2.04239 1.08708 2.06664 -1.08707 0.01146 3.14093 -1.10607 3.09049 0.98855 1.07714 -1.00949 -3.11143 3.12406 1.03744 -1.06450 -0.99779 -3.09867 1.09885 3.10355 1.00268 -1.08299 1.05661 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0.00244 0.00171 0.00180 0.00168 0.00054 0.00061 0.00069 0.00136 0.00142 0.00150 0.00076 0.00079 0.00028 0.00031 0.00083 0.00068 0.00085 0.00070 0.00080 0.00065 0.00011 0.00008 0.00006 0.00013 0.00010 0.00007 0.00021 0.00019 0.00016 -0.00012 -0.00011 -0.00010 -0.00004 -0.00004 -0.00002 -0.00013 -0.00013 -0.00011 -0.00024 -0.00031 -0.00009 -0.00017 0.00031 0.00016 0.00016 0.00001 0.00021 0.00003 0.00033 0.00016 -0.00013 -0.00014 -0.00027 -0.00028 0.00073 0.00070 0.00135 0.00131 0.00179 0.00176 -0.00015 0.00002 -0.00008 0.00010 0.00002 0.00003 0.00017 0.00017 -0.00020 -0.00076 -0.00018 -0.00073 -0.00015 0.00025 -0.00019 0.00021 0.00009 0.00007 0.00066 0.00063 0.00026 0.00025 -0.00013 -0.00014 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 3.45522 2.41340 2.44324 2.43728 2.72129 2.80773 2.69793 2.62604 2.78392 2.78068 2.80510 2.89239 2.93380 2.93312 2.09575 2.67622 2.68350 2.67909 2.68525 2.88350 2.08305 2.08581 2.66815 2.07324 2.66072 2.07251 2.06915 2.06980 2.67704 2.67439 2.09003 2.08980 2.08761 2.08812 2.08989 2.09031 2.65920 2.06935 2.66812 2.66984 2.65544 2.06595 2.06455 2.09327 2.09135 2.07815 2.07834 2.09231 2.09114 2.06919 2.15787 2.01718 2.06371 2.18248 2.02759 2.16477 2.05534 2.06307 1.94691 1.94950 1.87586 1.93322 1.87729 1.87726 2.11456 2.12033 2.04824 2.10446 2.10976 2.06836 1.97971 1.91687 1.85550 1.92387 1.89950 1.88488 2.12488 2.08205 2.07625 2.12194 2.09019 2.07086 2.09984 2.10150 2.08185 2.10292 2.08710 2.09310 2.07859 2.15987 2.04468 1.93824 1.92991 1.94103 1.88046 1.88090 1.89118 1.94169 1.92994 1.93822 1.88995 1.88221 1.87965 2.10496 2.13438 2.04337 2.09339 2.08294 2.10671 2.09844 2.03821 2.14653 2.07755 2.07018 2.13545 2.08231 2.09510 2.10577 2.06393 2.09365 2.12561 1.93567 1.92153 1.90191 1.89570 1.89104 1.91776 1.92790 1.95621 1.89917 1.88869 1.89567 1.89508 0.73827 -2.36536 -2.71299 0.46656 1.04420 -1.11719 3.13099 -1.81226 2.30953 0.27453 -2.41636 0.75782 0.42395 -2.68506 0.22091 -2.95387 -2.76772 0.34069 -1.90336 2.28125 0.17683 1.09879 -0.99979 -3.10420 0.21679 -1.89080 2.29627 -2.77467 1.40093 -0.69519 3.11021 -0.03397 -0.03673 3.10227 -2.04156 1.08777 2.06749 -1.08637 0.01225 3.14158 -1.10596 3.09057 0.98860 1.07726 -1.00939 -3.11136 3.12427 1.03762 -1.06434 -0.99791 -3.09878 1.09875 3.10352 1.00264 -1.08301 1.05648 -1.04439 -3.13004 3.14138 -0.00343 0.01157 -3.13324 -3.12986 -0.01027 -0.00008 3.11951 -3.11460 0.02389 -0.01009 3.12841 3.12576 -0.00380 0.02136 -3.10820 0.88546 -2.26773 3.04303 -0.11016 -1.17601 1.95398 -0.00650 3.13816 3.13831 -0.00022 -0.01652 3.11300 -3.13634 -0.00682 -3.13791 0.02190 0.01452 -3.10886 -0.00141 -3.14065 3.12879 -0.01045 3.12889 -0.01000 -0.03117 3.11312 -3.13814 0.00669 0.00118 -3.13718 -3.13851 0.00240 0.00040 3.14131 0.00399 -3.13691 -3.14087 0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000031 0.008936 0.002071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.739510e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 5 5 6 6 6 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 17 18 18 18 20 20 21 22 23 23 24 25 25 25 26 26 26 21 19 7 7 10 11 19 19 25 26 22 9 17 18 27 12 13 14 15 16 28 29 14 30 15 31 32 33 20 21 34 35 36 37 38 39 22 40 23 24 24 41 42 43 44 45 46 47 48 1.8286 1.2771 1.2929 1.2898 1.4402 1.4857 1.4277 1.3897 1.4732 1.4715 1.4845 1.5306 1.5525 1.5522 1.109 1.4162 1.42 1.4178 1.4209 1.5259 1.1023 1.1038 1.412 1.0971 1.4081 1.0967 1.095 1.0953 1.4166 1.4153 1.106 1.1059 1.1047 1.105 1.1059 1.1062 1.4072 1.095 1.4119 1.4128 1.4052 1.0933 1.0925 1.1077 1.1068 1.0997 1.0998 1.1072 1.1066 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 11 19 19 25 3 3 4 9 9 9 17 17 18 8 8 12 5 5 14 5 5 5 16 16 28 9 9 14 9 9 15 10 10 12 10 10 13 11 11 20 8 8 8 34 34 35 8 8 8 37 37 38 2 2 5 16 16 22 1 1 16 7 7 20 21 21 24 22 22 23 6 6 6 43 43 44 6 6 6 46 46 47 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 11 19 19 25 26 26 4 22 22 17 18 27 18 27 27 12 13 13 14 15 15 16 28 29 28 29 29 14 30 30 15 31 31 12 32 32 13 33 33 20 21 21 34 35 36 35 36 36 37 38 39 38 39 39 5 6 6 22 40 40 16 23 23 20 24 24 24 41 41 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.5388 123.6519 115.5984 118.2372 125.0459 116.1838 124.0384 117.7591 118.2018 111.5555 111.6943 107.4822 110.7648 107.5582 107.5569 121.1602 121.4864 117.3499 120.5644 120.8922 118.5084 113.4499 109.811 106.3348 110.1935 108.8618 107.9781 121.7481 119.295 118.9566 121.5838 119.7579 118.6468 120.3116 120.4195 119.2687 120.4861 119.5955 119.9148 119.1256 123.7241 117.1472 111.0545 110.5745 111.2142 107.741 107.7683 108.3554 111.252 110.5767 111.0502 108.2861 107.8423 107.6981 120.615 122.2857 117.0741 119.9452 119.3396 120.7063 120.2287 116.7815 122.9897 119.0334 118.6145 122.3519 119.3065 120.044 120.6493 118.2547 119.9592 121.7861 110.9072 110.1024 108.9673 108.6153 108.3512 109.8729 110.4417 112.0833 108.8089 108.2262 108.619 108.5864 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 11 19 19 10 10 10 19 19 19 10 10 11 11 25 25 26 26 19 19 19 26 26 26 19 19 19 25 25 25 3 3 4 4 17 17 18 18 27 27 9 9 9 18 18 18 27 27 27 9 9 9 17 17 17 27 27 27 8 8 13 13 8 8 12 12 5 5 15 15 5 5 14 14 5 5 28 28 29 29 9 9 30 30 9 9 31 31 11 11 21 21 11 11 20 20 16 16 40 40 1 1 16 16 7 7 20 20 21 21 41 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 10 11 11 11 11 11 11 19 19 19 19 19 19 19 19 25 25 25 25 25 25 26 26 26 26 26 26 22 22 22 22 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 14 15 14 15 16 28 29 16 28 29 2 6 2 6 2 5 2 5 43 44 45 43 44 45 46 47 48 46 47 48 20 24 20 24 12 13 12 13 12 13 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 30 14 30 15 31 15 31 12 32 12 32 13 33 13 33 20 21 20 21 20 21 10 32 10 32 10 33 10 33 22 40 22 40 1 23 1 23 7 24 7 24 24 41 24 41 23 42 23 42 22 42 22 42.2237 -135.5935 -155.4381 26.7447 59.8265 -63.9669 179.453 -103.9108 132.2958 15.7157 -138.4513 43.3357 24.3586 -153.8543 12.669 -169.1502 -158.6154 19.5654 -109.1958 130.5597 9.9919 62.858 -57.3864 -177.9543 12.3901 -108.3694 131.5273 -159.0547 80.1858 -39.9175 178.1586 -1.9916 -2.1203 177.7296 -117.0205 62.2852 118.4099 -62.2844 0.6563 179.9621 -63.3732 177.0719 56.6396 61.7153 -57.8396 -178.2718 178.9957 59.4407 -60.9915 -57.1694 -177.5408 62.9594 177.8205 57.4492 -62.0507 60.5393 -59.832 -179.3318 180.0017 -0.1787 0.6682 -179.5121 -179.3451 -0.5974 -0.0139 178.7338 -178.4655 1.3672 -0.5971 179.2356 179.1005 -0.2098 1.2394 -178.0709 50.6914 -129.9713 174.2759 -6.3868 -67.483 111.8543 -0.3634 179.802 179.8164 -0.0182 -0.9476 178.3605 -179.7088 -0.4008 -179.7775 1.2982 0.8419 -178.0824 -0.0719 -179.9601 179.2775 -0.6107 179.267 -0.577 -1.8236 178.3324 -179.8168 0.3693 0.075 -179.7389 -179.8228 0.1378 0.0219 179.9824 0.2277 -179.7321 -179.9595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.6745999999997 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2.865267 6.036957 5.036889 1.466746 3.684859 4.919040 6.539412 5.084309 2.524848 0.000000 4.905971 5.930340 7.366701 6.737623 3.690871 4.898437 6.536030 2.500189 1.394873 2.373308 4.275202 0.000000 6.556357 5.322781 7.042176 5.913239 3.690871 3.993110 6.133314 2.500184 1.394906 2.373105 4.855864 2.416110 0.000000 3.964207 4.720870 6.860217 6.066838 2.416175 3.995163 5.897264 3.781972 2.415913 1.370751 2.903726 1.394955 2.789702 0.000000 5.884828 3.930923 6.510412 5.135918 2.416431 2.813224 5.447488 3.781892 2.415910 1.370681 3.706003 2.789825 1.394795 2.415911 0.000000 2.725316 3.773479 4.715922 4.118807 2.460479 4.791672 3.709376 6.561541 5.204772 3.059116 1.501367 4.434810 5.055254 3.272594 4.074056 0.000000 7.940657 8.259394 7.839359 7.440568 6.424777 7.088049 7.357122 1.540396 2.520655 5.026040 7.248685 3.577580 3.098722 4.742719 4.392647 6.995220 0.000000 8.482012 8.194596 9.636048 8.820683 6.424972 6.449154 8.908226 1.540380 2.520693 5.026189 7.465898 3.577564 3.098953 4.742734 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0 0 0 0 0 0 353.6745999999997 AuxInfo=1/0/N:17,18,25,26,12,13,14,15,24,23,20,11,8,9,16,10,22,21,19,1,6,5,7,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:48ClO1O1O1NNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s5;s5;s9;s9;s10s12;s10s13;s11;s8;s8;s2s5s6;s16;s1s16;s7s20;s21;s22s23;s6;s6;s8;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.911476 0.000000 6.765842 6.328470 0.000000 6.793503 4.451578 2.280788 0.000000 4.377500 2.350827 6.522302 5.131331 0.000000 6.743744 2.336233 7.873169 5.966866 2.403283 0.000000 6.077308 5.043396 1.292923 1.289768 5.303532 6.597843 0.000000 7.145594 7.819972 8.709220 8.164677 5.843400 6.699214 8.035736 0.000000 6.016034 6.322206 7.786858 7.039593 4.312851 5.289982 6.964969 1.530610 0.000000 4.563876 3.590259 6.683998 5.485945 1.440241 2.996764 5.565832 4.403412 2.872812 0.000000 3.198207 2.778257 6.171011 5.127476 1.485731 3.688482 5.028150 6.667137 5.178162 2.515213 0.000000 4.855080 6.035856 7.859035 7.197150 3.773784 5.192905 6.992679 2.567448 1.416240 2.454471 4.372109 0.000000 6.378644 5.420329 7.137972 6.082555 3.776650 4.365373 6.228121 2.574833 1.420047 2.455989 4.875465 2.422847 0.000000 4.001765 4.815947 7.352000 6.508944 2.482139 4.205621 6.356075 3.874541 2.470598 1.417765 3.012744 1.411980 2.812297 0.000000 5.760903 4.014361 6.557943 5.231275 2.488943 3.128041 5.486486 3.875194 2.468540 1.420947 3.708972 2.808780 1.408073 2.439714 0.000000 2.820047 3.487979 4.823758 4.195044 2.517960 4.737581 3.796567 6.669228 5.286424 3.084510 1.525900 4.606409 4.995402 3.493567 3.989438 0.000000 7.606433 8.361701 8.126678 7.854434 6.568127 7.521962 7.648066 1.552514 2.549348 5.178502 7.292074 3.629627 3.163207 4.819155 4.467792 6.983273 0.000000 8.450486 8.422263 9.875630 9.096772 6.587009 6.933286 9.141890 1.552165 2.551157 5.185109 7.621402 3.641636 3.165751 4.829263 4.478484 7.821907 2.555032 0.000000 5.624585 1.277054 6.780241 5.001133 1.427737 1.389688 5.495050 6.749602 5.247527 2.528180 2.465529 4.959000 4.406335 3.776024 3.013028 3.439096 7.437167 7.282166 0.000000 4.118516 3.267981 3.647986 2.778896 3.021494 4.781834 2.492334 6.952800 5.614974 3.547494 2.537604 5.271921 5.025737 4.307807 3.992394 1.416624 7.039498 8.052693 3.501316 0.000000 1.828606 4.886698 4.985965 4.989312 3.705621 6.045162 4.249669 6.864582 5.644644 3.972800 2.594098 4.814623 5.658813 3.912700 4.912768 1.415277 7.081826 8.181787 4.793274 2.416491 0.000000 4.592928 4.560273 2.379762 2.382621 4.360410 6.083923 1.484496 7.378004 6.216229 4.647117 3.834591 5.987663 5.689421 5.250015 4.893972 2.444861 7.178913 8.586839 4.856643 1.407233 2.765183 0.000000 2.768410 5.849964 4.169641 4.800286 4.883579 7.138030 3.772919 7.313819 6.264238 5.003872 3.899690 5.611923 6.276869 4.955677 5.692308 2.484482 7.238923 8.725152 5.877287 2.831491 1.411937 2.418746 0.000000 4.088427 5.722658 2.765281 3.650190 5.158184 7.161867 2.491714 7.565078 6.536193 5.296580 4.396179 6.162036 6.294661 5.552991 5.689301 2.870620 7.287793 8.922637 5.911288 2.470657 2.431160 1.412813 1.405217 0.000000 8.061602 2.789657 8.357535 6.238143 3.745668 1.473182 7.096426 7.793524 6.467656 4.368103 4.910135 6.548996 5.376070 5.638251 4.217120 5.844743 8.519862 7.869792 2.457380 5.629748 7.221103 6.848836 8.223285 8.067077 0.000000 6.963013 3.680601 8.926276 7.164607 2.915757 1.471511 7.681033 6.118032 4.815036 3.026153 4.254794 4.679477 4.136116 3.878703 3.209939 5.432470 7.180921 6.159938 2.538724 5.735220 6.576387 7.030628 7.749871 7.956379 2.499742 0.000000 6.968932 8.398836 9.255602 8.865783 6.263476 7.327979 8.616755 1.109040 2.143043 4.851126 6.926346 2.601187 3.454821 4.012056 4.611560 6.941382 2.163126 2.162804 7.310215 7.406089 6.952215 7.820060 7.410120 7.838378 8.522941 6.656314 0.000000 2.606437 3.735697 6.988272 6.142641 2.129005 4.293113 5.921672 6.649495 5.220352 2.830883 1.102329 4.168535 5.200237 2.815929 4.202612 2.169045 7.407228 7.628871 3.265317 3.447948 2.698741 4.611323 4.107710 4.903240 5.617078 4.537978 6.738180 0.000000 3.835729 2.326469 6.421939 5.226434 2.085255 3.714458 5.251217 7.696225 6.187013 3.402165 1.103815 5.423197 5.763344 4.039683 4.489463 2.153092 8.323973 8.576398 2.444771 2.872095 3.242369 4.184596 4.470250 4.859743 4.726896 4.487313 7.989885 1.784560 0.000000 4.892967 6.967955 8.557968 8.094420 4.647277 6.158772 7.771638 2.767657 2.174848 3.440659 5.037428 1.097121 3.421763 2.167340 3.905812 5.238837 3.858120 3.874420 5.904842 6.048571 5.190756 6.682189 5.938335 6.655192 7.546979 5.541462 2.335510 4.629059 6.096812 0.000000 7.381462 5.988069 7.326426 6.233878 4.647122 4.874875 6.490669 2.786323 2.182975 3.439563 5.799901 3.423769 1.096739 3.908790 2.160138 5.833354 3.036640 3.047286 5.055750 5.650098 6.531027 6.185674 7.019030 6.861563 5.648891 4.708020 3.840855 6.218978 6.625860 4.338751 0.000000 3.271053 5.028959 7.724811 6.994640 2.720807 4.649234 6.741980 4.736031 3.451535 2.186558 2.784521 2.168960 3.907070 1.094961 3.439914 3.408980 5.701796 5.714251 4.087490 4.512128 3.624362 5.485085 4.806105 5.635891 6.118331 4.319311 4.672519 2.203188 3.766646 2.478487 5.003624 0.000000 6.414334 3.538737 6.297526 4.681830 2.716177 2.737066 5.178110 4.746564 3.455438 2.180828 3.994646 3.903793 2.172689 3.434083 1.095284 4.248587 5.172079 5.195012 2.716686 3.934385 5.354088 4.836532 6.069139 5.849942 3.524761 3.199275 5.581387 4.699549 4.567224 5.000776 2.480133 4.350445 0.000000 8.024842 8.057363 7.734663 7.320854 6.504562 7.224578 7.250430 2.206200 2.843592 5.175967 7.341781 4.114712 2.930020 5.119488 4.211092 7.009212 1.106013 2.828925 7.196592 6.858632 7.273550 6.974509 7.401167 7.254273 8.074766 7.010728 3.095877 7.613154 8.309526 4.581122 2.458877 6.103043 4.709735 0.000000 8.501241 9.459323 9.016124 8.855924 7.646879 8.549713 8.622951 2.200008 3.508553 6.242778 8.360514 4.524290 4.193944 5.799697 5.536669 8.043036 1.105894 2.790332 8.518154 8.112715 8.064035 8.189182 8.157826 8.220710 9.523843 8.131182 2.501138 8.425865 9.403498 4.569375 3.968054 6.631512 6.225047 1.786526 0.000000 6.909682 8.222516 7.424636 7.404690 6.408606 7.674998 7.035854 2.207259 2.792500 5.090128 6.926871 3.563362 3.454336 4.654082 4.560198 6.431230 1.104737 3.523902 7.388036 6.506020 6.361413 6.503533 6.378602 6.450874 8.741400 7.465760 2.520345 7.027549 7.979610 3.723568 3.532157 5.439427 5.296853 1.785904 1.792460 0.000000 8.428487 8.335067 10.451710 9.543202 6.448102 6.664126 9.624593 2.207632 2.799627 5.107769 7.515912 3.587473 3.464860 4.676450 4.585149 7.920807 3.524401 1.105006 7.125423 8.285670 8.326638 8.970164 9.024930 9.335444 7.632683 5.697073 2.517734 7.427849 8.431524 3.753359 3.554471 5.465423 5.342722 3.851665 3.802392 4.383084 0.000000 9.269610 9.512466 10.624356 9.976813 7.663457 8.033612 9.975693 2.199764 3.510032 6.248545 8.651351 4.535806 4.194277 5.809669 5.544217 8.784639 2.787187 1.105942 8.382133 9.009231 9.050494 9.452149 9.507609 9.705404 8.942952 7.241076 2.503436 8.623834 9.629341 4.586268 3.973009 6.644536 6.242283 3.158546 2.565192 3.801645 1.791934 0.000000 8.855584 8.118102 9.617985 8.685173 6.519823 6.579382 8.865010 2.205949 2.842543 5.178514 7.677161 4.122543 2.929493 5.125413 4.218838 7.872257 2.831570 1.106161 7.025254 7.929434 8.384262 8.465349 8.909787 8.950942 7.352707 5.910771 3.095733 7.832960 8.567602 4.592861 2.470130 6.111165 4.731980 2.656283 3.167559 3.851373 1.787082 1.786198 0.000000 4.992308 2.427625 3.992481 2.457677 2.803316 4.056215 2.710624 7.145598 5.760210 3.501704 2.722415 5.564823 4.937696 4.557651 3.754248 2.173963 7.290039 8.078356 2.834483 1.095037 3.413893 2.180177 3.926234 3.459617 4.714098 5.187897 7.717472 3.788209 2.832687 6.460117 5.461520 4.880082 3.421946 6.979875 8.383193 6.899859 8.276221 9.079050 7.826263 0.000000 2.866570 6.892498 4.841649 5.777375 5.803904 8.119666 4.664240 7.724814 6.811762 5.831702 4.769300 6.087587 7.005430 5.567933 6.554902 3.464676 7.600836 9.200580 6.878118 3.924518 2.175882 3.420284 1.093264 2.176279 9.254630 8.638684 7.687124 4.785944 5.353496 6.233932 7.759930 5.314756 7.022596 7.878549 8.432733 6.659005 9.513130 9.906055 9.484520 5.019278 0.000000 4.955957 6.688455 2.423335 3.973830 6.210792 8.148569 2.693069 8.146150 7.253626 6.274434 5.488030 6.977980 7.028044 6.501346 6.543081 3.962782 7.682075 9.531492 6.922184 3.451315 3.435659 2.175150 2.187605 1.092525 8.993521 8.962572 8.416190 5.982401 5.928497 7.423852 7.495092 6.620486 6.670434 7.624495 8.540284 6.782234 10.034116 10.242229 9.548602 4.348711 2.538058 0.000000 8.587102 3.366528 9.300176 7.179411 4.398020 2.135870 8.027612 8.605462 7.282362 5.130966 5.447483 7.256892 6.286708 6.293573 5.146385 6.541133 9.439324 8.609456 3.127824 6.451237 7.900130 7.723699 8.984393 8.913472 1.107703 2.811938 9.275255 6.043235 5.124462 8.194074 6.605044 6.647647 4.556971 9.044017 10.427594 9.683398 8.258595 9.678296 8.133397 5.560194 9.996210 9.871316 0.000000 8.756392 3.698948 8.680121 6.546701 4.381659 2.125076 7.464037 7.549196 6.356424 4.693809 5.683744 6.661896 5.177387 5.953575 4.222387 6.514627 8.233217 7.450721 3.246448 6.208432 7.866846 7.334966 8.799011 8.569145 1.106757 2.758434 8.363932 6.383838 5.643448 7.684287 5.252941 6.581493 3.449994 7.699240 9.182216 8.572778 7.249761 8.482425 6.816609 5.289258 9.828755 9.445379 1.798499 0.000000 8.052084 2.325433 7.683989 5.494104 3.900232 2.105440 6.439489 8.294442 6.935587 4.689653 4.869846 7.017555 5.774383 6.042311 4.533940 5.617232 8.866991 8.501749 2.502669 5.196017 7.029361 6.337090 7.926223 7.631348 1.099744 3.423522 9.051497 5.723517 4.556812 8.043068 6.015375 6.503165 3.709320 8.365002 9.902459 8.992022 8.373080 9.573648 7.956777 4.184196 8.991963 8.509580 1.789835 1.806059 0.000000 6.133224 3.873827 8.913280 7.347209 2.535782 2.122592 7.689176 5.813720 4.469592 2.592455 3.708171 4.038292 4.084323 3.132818 3.204090 4.977092 6.970280 6.016803 2.666057 5.537544 5.979124 6.847545 7.227873 7.615596 3.410705 1.099815 6.191328 3.758589 4.063009 4.788914 4.861512 3.394772 3.515209 6.963923 7.918820 7.167435 5.495731 7.090888 5.963944 5.181931 8.038990 8.653206 3.674924 3.809703 4.207660 0.000000 7.414432 4.377633 9.015985 7.292395 3.436090 2.148571 7.820959 5.389356 4.225636 3.094521 4.876577 4.380162 3.479794 3.894351 2.848890 5.868729 6.445573 5.256825 3.208773 6.069277 6.959895 7.256952 8.034424 8.172771 2.962855 1.107221 6.021760 5.175053 5.272579 5.274839 3.898800 4.554281 2.869638 6.219985 7.344649 6.858941 4.822547 6.321611 4.917789 5.540208 8.907895 9.123727 3.448806 2.807848 3.889893 1.788091 0.000000 7.794654 4.265504 9.895886 8.050397 3.854180 2.107145 8.632230 7.024182 5.797929 4.102814 5.074659 5.642227 5.161309 4.860166 4.301530 6.355790 8.152400 6.911592 3.296905 6.678912 7.509627 8.007488 8.728701 8.957326 2.619731 1.106642 7.529869 5.291442 5.143913 6.428776 5.663927 5.185411 4.221179 7.981610 9.061073 8.494440 6.339014 7.957929 6.649560 6.077113 9.613503 9.977009 2.490142 2.866279 3.658461 1.792046 1.797688 0.000000 0.1868846 0.1347638 0.1166332 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= 297 297 297 297 297 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 20910 NPrTT= 105722 LenC2= 17779 LenP2D= 54274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.43D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 295 295 295 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1584.91947047973 -1584.39629192160 0.523178558132 -1582.65064201259 1.745649909012 -1585.33308079427 -2.682438781681 -1585.37309054100 -0.040009746733 -1585.34839765544 0.024692885559 -1585.54045997949 -0.192062324044 -1585.56347378616 -0.023013806667 -1585.56590391146 -0.002430125302 -1585.56667330830 -0.000769396840 -1585.56672068313 -0.000047374831 -1585.56674427813 -0.000023594998 -1585.56676491461 -0.000020636480 -1585.56676922064 -0.000004306034 -1585.56677832477 -0.000009104127 -1585.56678567335 -0.000007348585 -1585.56677877473 0.000006898619 -1585.56678620680 -0.000007432061 -1585.56678734729 -0.000001140494 -1585.56678738318 -0.000000035890 -1585.56678738497 -0.000000001796 -1585.56678738510 -0.000000000127 -1585.56678738520 -0.000000000096 -1585.56678739 23 1.580647509846e+03 -8.795129401378e+03 3.089702613482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 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. 1.98047208e+00 -5.72851405e-01 -1.74227098e+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 48 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008908876 0.002464632 -0.041266865 -0.038463478 0.025364710 0.014381246 -0.032821354 -0.040195333 0.007518971 0.023396588 0.035731645 0.028417744 0.011277866 0.003086205 0.005045102 -0.011991284 -0.014773456 -0.013560715 -0.000149210 0.000963661 0.002878074 0.013092114 -0.015257420 0.004348806 0.009835135 -0.012132864 -0.001877967 -0.043445015 0.046068280 -0.012665405 0.008045695 0.011549856 0.003540854 -0.002247370 -0.001467254 -0.006048191 -0.002305501 0.007674772 0.007252855 0.009191079 -0.022858529 -0.020972805 0.014538496 -0.019904755 0.033941464 0.014019383 0.011404277 -0.007876340 -0.002650366 -0.001735692 -0.001071181 0.001257072 0.001330057 -0.002779666 0.033184046 -0.008285972 -0.003726008 -0.000836519 0.004237862 0.008626604 -0.012885485 -0.009186814 0.025589108 0.007251756 0.003506103 -0.025531292 -0.006756586 -0.008442826 -0.000653927 -0.010057171 -0.014355810 -0.006729263 -0.007846666 0.001109636 -0.006560937 0.005651594 0.017574776 0.002061069 -0.001156127 -0.002304718 -0.006545517 -0.004043993 -0.007267392 -0.009538905 0.001686067 0.007571731 0.005245026 0.002363405 -0.005539510 -0.003226039 0.003469348 -0.002672983 0.004696288 -0.006301308 0.004330952 -0.004460608 -0.003561657 0.006435957 0.000219022 0.000119766 0.003493401 0.005814315 0.004347588 -0.005216777 0.000612624 -0.005954611 -0.002046970 -0.000283688 0.002609304 0.004208765 -0.004185808 0.004116474 -0.005380793 0.000757387 -0.000244874 0.003239933 0.006029833 0.002251928 0.002568477 0.003271269 -0.001063446 -0.002443219 -0.004152890 -0.002041105 -0.001470133 0.006158744 0.004828722 0.009165030 0.002662715 0.007886162 -0.002927534 0.006520497 -0.004866463 0.001816552 0.000983674 -0.003186144 -0.006152900 -0.000013279 0.005057642 -0.010495141 -0.000589132 0.006489626 0.007617526 -0.002256862 0.046068280 0.012879460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1585.60329557792 -1585.60353637510 -0.000240797186 -1585.60353648369 -0.000000108589 -1585.60353564272 0.000000840972 -1585.60353573844 -0.000000095718 -1585.60347126827 0.000064470163 -1585.60354143669 -0.000070168417 -1585.60354084222 0.000000594473 -1585.60354295706 -0.000002114840 -1585.60354300558 -0.000000048518 -1585.60354300705 -0.000000001479 -1585.60354300713 -0.000000000074 -1585.60354300724 -0.000000000113 -1585.60354301 13 1.578852451751e+03 -8.702055708880e+03 3.044497349211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.113929 0.121854 0.123361 0.130120 0.135476 0.138012 0.143512 0.150591 0.154038 0.157153 0.159597 0.162633 0.164748 0.169496 0.173088 0.178281 0.182793 0.183407 0.186418 0.189702 0.196682 0.202093 0.208070 0.210636 0.213032 0.215808 0.223228 0.229106 0.232765 0.240487 0.247836 0.253107 0.254040 0.261486 0.272132 0.276195 0.281420 0.283641 0.291161 0.293314 0.297012 0.302050 0.309451 0.310877 0.315995 0.321546 0.328128 0.328421 0.331981 0.336139 0.337982 0.350249 0.359829 0.366523 0.369297 0.374300 0.376460 0.379441 0.387312 0.390318 0.396007 0.396328 0.402666 0.410973 0.418547 0.422436 0.428385 0.438989 0.444484 0.452948 0.454824 0.457966 0.470679 0.473683 0.482609 0.484980 0.495854 0.504409 0.509377 0.521413 0.532129 0.537473 0.545659 0.552103 0.560761 0.573497 0.582069 0.588022 0.590984 0.603063 0.607411 0.627245 0.633647 0.642761 0.649274 0.662981 0.672792 0.676911 0.682017 0.687301 0.702184 0.723137 0.728531 0.730534 0.745400 0.753101 0.756742 0.781255 0.790540 0.793484 0.812676 0.845873 0.851001 0.871577 0.879248 0.894865 0.904604 0.909038 0.913895 0.923805 0.927492 0.945252 0.951777 0.959526 0.970262 0.978147 0.990580 1.003657 1.017399 1.034085 1.046599 1.058098 1.063731 1.068373 1.082043 1.094136 1.097892 1.110473 1.115318 1.123787 1.125298 1.129023 1.146067 1.162200 1.175449 1.182389 1.201473 1.223051 1.231402 1.233667 1.256176 1.270433 1.329711 1.359826 1.373038 1.377110 1.433815 1.460657 1.476314 1.527048 1.557180 1.592491 1.727591 1.757028 5.868828 5.892419 5.911511 8.831451 22.255440 22.331460 22.428628 22.518891 22.526341 22.542015 22.552235 22.569281 22.580690 22.587469 22.612475 22.620296 22.645090 22.658645 22.676239 22.684041 22.734871 22.760885 22.791431 31.346270 31.506645 31.568361 41.451005 41.558126 41.574372 217.738677 137.016845 29.116721 29.116858 29.117533 22.046814 22.045734 22.046926 15.958713 15.955395 15.953895 15.956263 15.954562 15.956651 15.954046 15.954467 15.952545 15.957508 15.957508 15.955316 15.958813 15.953997 15.953820 15.954661 15.954277 15.957155 15.957179 21.398243 20.479456 20.497357 20.497562 2.497292 2.272270 2.819639 2.114954 1.943831 1.838048 2.308960 1.513393 1.833032 1.773590 1.690199 1.581797 1.622215 1.527707 1.612821 2.198701 1.657801 1.349490 1.523076 1.561849 1.436285 1.825218 1.553719 1.335222 1.892139 1.498722 1.536285 1.688521 1.378320 1.998074 1.505678 2.016615 1.364620 1.216949 1.309472 1.338613 1.237289 1.266091 1.338221 1.160756 1.225624 1.254623 1.262224 1.241362 1.104225 1.589053 1.481533 1.410356 1.507870 1.005780 1.653271 1.462437 1.191821 1.339747 1.744352 1.230134 1.465971 2.198070 1.308892 2.135584 1.688227 2.323582 1.605694 1.658262 2.585923 1.145376 2.154145 2.070335 1.707460 2.473801 1.443293 1.902636 1.654476 1.409817 2.703654 2.134727 2.596852 2.046096 1.347586 1.381002 1.603179 1.391648 1.408513 1.222133 1.271793 1.124445 1.293313 1.244268 1.601639 1.726977 1.057333 1.254131 1.624135 1.165574 1.007068 1.439779 1.656736 1.483226 1.402747 1.699219 1.323725 1.272493 1.213500 1.690209 1.158906 1.145830 1.768129 1.207094 1.246813 1.904919 1.489353 1.445549 1.625737 1.393987 1.617986 1.489421 1.453367 1.517699 1.603608 1.527317 1.452018 1.755511 1.729300 1.496708 1.491188 1.831224 1.760566 1.424159 1.454546 1.218387 1.604639 1.663175 1.705736 1.954628 1.261951 1.828163 1.753678 2.012817 1.837441 1.902945 1.790801 2.124451 1.913065 2.160868 2.163049 2.136430 1.985905 1.889224 2.000988 2.124711 1.826536 1.831320 2.093556 1.979289 2.043980 2.628512 1.989810 2.422445 2.086880 2.295466 2.000255 2.135793 1.842981 2.364180 1.972110 2.104743 2.318635 2.506739 2.024887 2.518927 2.128477 2.019493 2.205864 2.296722 2.283207 2.713710 2.678876 2.303947 2.602039 2.399942 2.988804 2.390214 2.478876 2.165476 2.554571 2.359375 2.453235 2.482220 2.447214 2.652940 2.370430 2.538079 2.299209 2.432063 2.390849 2.624317 2.517633 2.504043 2.461995 2.603978 2.748231 2.811722 2.776654 2.780206 2.635645 2.844749 2.899218 2.834386 2.913129 3.042959 2.946297 2.870383 2.843755 2.880226 2.805475 2.927843 2.887452 2.945050 2.672204 3.136502 2.791593 2.813215 2.699146 2.774551 2.895209 2.691000 2.752175 2.866668 2.629259 2.720689 2.907015 2.778770 2.694050 2.714776 2.940575 2.714588 2.982573 2.908159 2.663579 2.735648 2.937712 3.123133 2.890724 3.976368 3.253986 3.005866 3.542965 3.265344 4.752737 4.078084 5.216653 5.347718 16.515201 16.577725 16.511376 34.883315 57.408216 57.405463 57.394928 57.400680 57.410406 57.403899 57.404936 57.397619 57.406164 57.402274 57.401712 57.397288 57.395583 57.394586 57.396311 57.383318 57.400714 57.385704 57.384426 80.066772 80.072696 80.070650 105.851651 105.838680 105.843385 561.978267 1.578852451751D+03 PT10778.400S 2017-09-14T00:44:06.000+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 Cl 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 H H H H H H H H H H H H H H H H H H H H H H 0.023546 -0.241566 -0.201171 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74384 1.22401 0.97485 1.00981 1.08942 0.93281 1.80142 1.80298 1.78299 0.22761 0.22731 0.22888 0.90382 0.92592 0.67136 0.94594 0.95914 0.59151 1.13250 0.85921 0.96712 0.86987 1.08844 1.19607 1.10046 0.29153 0.39649 0.39734 1.13276 0.85883 0.99105 0.92946 0.97002 1.00439 1.31147 0.29403 0.29304 0.42468 1.13277 0.85881 0.99251 0.92889 1.09367 0.99548 1.19530 0.35732 0.28290 0.35927 1.15914 0.83105 0.80694 0.75698 1.01373 0.98240 1.09278 0.20077 0.13575 0.28008 1.15914 0.83117 0.81386 0.69600 0.95061 1.08434 1.05108 0.05440 0.28593 0.22414 1.15967 0.83046 0.89475 0.64912 0.95609 0.94855 1.00253 0.20970 0.15113 0.18231 1.17432 0.81409 0.72206 0.61057 0.85317 0.85939 0.90579 0.04894 0.08549 0.16662 1.17442 0.81396 0.75560 0.40895 0.81096 0.85819 0.90692 0.07344 -0.05070 -0.32315 1.17438 0.81401 0.75947 0.35868 0.81883 0.81332 0.93999 0.09852 -0.00577 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0.52419 0.82383 0.87546 0.92182 0.12701 0.12539 0.03853 1.17438 0.81403 0.75549 0.58018 0.83103 0.87541 0.90853 0.19064 0.15681 0.10650 1.17425 0.81437 0.73339 0.70099 0.98278 0.85645 0.84797 0.21445 0.14085 0.14716 1.17425 0.81438 0.73324 0.70953 0.81705 0.95628 0.91514 0.12092 0.19764 0.19288 0.51792 0.27201 0.51261 0.24691 0.50375 0.21046 0.51622 0.24837 0.51638 0.25033 0.51570 0.24709 0.51466 0.22985 0.51132 0.27744 0.51090 0.27591 0.51074 0.26087 0.51100 0.26396 0.51085 0.27443 0.51151 0.27725 0.49828 0.16578 0.51002 0.22625 0.50563 0.20189 0.51052 0.26165 0.51143 0.26851 0.50455 0.21512 0.51068 0.22773 0.50995 0.24432 0.51168 0.26270 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 Cl 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 H H H H H H H H H H H H H H H H H H H H H H -0.043605 -0.299044 -0.209722 -0.196932 -0.259619 -0.150661 0.015688 -0.240451 0.571409 0.434152 -0.571067 -0.473504 -0.417540 -0.386305 -0.364593 0.708045 -0.688957 -0.693505 0.226882 -0.472100 -0.431976 0.404091 -0.178522 -0.393003 -0.612662 -0.631315 0.210070 0.240472 0.285781 0.235412 0.233282 0.237204 0.255488 0.211232 0.213198 0.228389 0.225042 0.214720 0.211238 0.335937 0.263732 0.292484 0.227821 0.220057 0.280326 0.261581 0.245731 0.225620 0.00000 2.19401150e+00 -3.14629737e-01 -1.48810019e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5766 -0.7997 -3.7824 6.7856 -159.0420 -153.3016 -169.3284 9.1974 17.6394 2.6627 1.5153 7.2557 -8.7711 9.1974 17.6394 2.6627 18.3116 11.7792 23.6036 44.2789 -2.2954 -32.2377 57.6083 18.6362 13.1715 -4.8474 -7275.1043 -4361.4995 -2851.6282 190.9675 211.5814 362.4689 -86.1666 116.6413 -117.3702 -1754.3411 -1837.9875 -1175.2135 46.7406 60.6325 34.6030 0 -1585.603543 8.92E-9 4.292E-5 1.1266047,5.3944697,-6.5210745,6.8380307,13.1144497,1.979619 C01 [X(C19H22Cl1N3O3)] 2.1940115 -0.3146297 -1.4881002 @ -0.000025333 0.000000851 0.000094909 -0.000082474 0.000051453 -0.000056310 0.000059406 0.000031078 0.000008198 -0.000015341 -0.000035968 -0.000004037 0.000102581 -0.000113961 -0.000023610 -0.000045765 -0.000119895 0.000021807 -0.000043992 0.000029186 -0.000102459 0.000010085 -0.000003911 -0.000006944 -0.000034272 0.000022205 -0.000043812 -0.000133951 0.000111696 -0.000093333 -0.000018351 0.000058473 -0.000070454 -0.000018193 -0.000006587 0.000029571 -0.000027586 0.000070035 0.000023149 0.000067321 -0.000048060 0.000040026 0.000082662 -0.000103277 0.000054493 -0.000041413 -0.000066808 -0.000078938 -0.000005699 -0.000006524 0.000004677 -0.000006364 -0.000007253 0.000004934 0.000102330 -0.000091654 0.000100209 0.000016096 0.000053665 -0.000017003 0.000024462 -0.000011606 -0.000012124 0.000018552 0.000029426 0.000078701 0.000003324 0.000019746 -0.000005196 -0.000010543 -0.000012571 -0.000008379 0.000028466 0.000031324 0.000057397 -0.000055181 0.000092287 -0.000013948 -0.000003287 0.000014296 0.000013068 0.000003413 0.000025847 0.000023995 -0.000004315 -0.000042479 0.000048583 0.000008781 0.000000962 0.000010665 -0.000007448 -0.000002257 -0.000011941 -0.000006144 0.000020033 0.000021392 -0.000008416 0.000034054 -0.000022767 -0.000003748 -0.000002433 -0.000010238 -0.000013566 0.000012951 0.000006077 0.000011216 0.000005698 0.000007962 -0.000009902 -0.000015858 0.000011640 -0.000008301 0.000011413 0.000007944 0.000002687 -0.000007763 -0.000008288 0.000011231 -0.000025568 0.000027460 0.000008293 0.000013459 -0.000001260 0.000006052 0.000015481 0.000003302 -0.000002695 0.000001703 -0.000021665 -0.000016205 0.000011215 -0.000057615 0.000025739 -0.000013933 -0.000017161 0.000060294 0.000001340 0.000011597 -0.000012107 0.000007857 -0.000011791 0.000007598 -0.000039365 -0.000012483 353.6745999999997 AuxInfo=1/0/N:17,18,25,26,12,13,14,15,24,23,20,11,8,9,16,10,22,21,19,1,6,5,7,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:48ClO1O1O1NNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s5;s5;s9;s9;s10s12;s10s13;s11;s8;s8;s2s5s6;s16;s1s16;s7s20;s21;s22s23;s6;s6;s8;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000178287 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H22ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.6745999999997 0 1 AuxInfo=1/0/N:17,18,25,26,12,13,14,15,24,23,20,11,8,9,16,10,22,21,19,1,6,5,7,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:48ClO1O1O1NNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s5;s5;s9;s9;s10s12;s10s13;s11;s8;s8;s2s5s6;s16;s1s16;s7s20;s21;s22s23;s6;s6;s8;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-580.inp" -scrdir="/scratch/" chk=000178287-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 000178287 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000062 0.054291 0.019590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.629432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2493.1023001366 312 724 312 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.6745999999997 AuxInfo=1/0/N:17,18,25,26,12,13,14,15,24,23,20,11,8,9,16,10,22,21,19,1,6,5,7,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:48ClO1O1O1NNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s5;s5;s9;s9;s10s12;s10s13;s11;s8;s8;s2s5s6;s16;s1s16;s7s20;s21;s22s23;s6;s6;s8;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.911476 0.000000 6.765842 6.328470 0.000000 6.793504 4.451578 2.280788 0.000000 4.377501 2.350827 6.522302 5.131331 0.000000 6.743744 2.336233 7.873168 5.966866 2.403282 0.000000 6.077309 5.043397 1.292922 1.289769 5.303533 6.597843 0.000000 7.145594 7.819972 8.709219 8.164677 5.843400 6.699214 8.035736 0.000000 6.016033 6.322206 7.786857 7.039594 4.312851 5.289983 6.964969 1.530610 0.000000 4.563877 3.590260 6.683998 5.485946 1.440242 2.996765 5.565833 4.403412 2.872811 0.000000 3.198207 2.778257 6.171012 5.127477 1.485731 3.688481 5.028151 6.667137 5.178162 2.515213 0.000000 4.855080 6.035856 7.859034 7.197150 3.773784 5.192906 6.992679 2.567449 1.416240 2.454470 4.372109 0.000000 6.378644 5.420329 7.137971 6.082556 3.776651 4.365374 6.228121 2.574832 1.420047 2.455989 4.875465 2.422847 0.000000 4.001765 4.815947 7.352000 6.508945 2.482139 4.205621 6.356076 3.874541 2.470598 1.417764 3.012744 1.411980 2.812297 0.000000 5.760904 4.014362 6.557943 5.231275 2.488944 3.128041 5.486487 3.875194 2.468541 1.420947 3.708972 2.808781 1.408073 2.439714 0.000000 2.820048 3.487979 4.823757 4.195044 2.517960 4.737581 3.796567 6.669228 5.286424 3.084511 1.525901 4.606410 4.995402 3.493568 3.989438 0.000000 7.606433 8.361701 8.126678 7.854434 6.568127 7.521962 7.648066 1.552513 2.549348 5.178501 7.292074 3.629627 3.163207 4.819156 4.467792 6.983273 0.000000 8.450486 8.422263 9.875630 9.096773 6.587009 6.933286 9.141890 1.552165 2.551157 5.185108 7.621401 3.641636 3.165751 4.829263 4.478484 7.821907 2.555032 0.000000 5.624586 1.277054 6.780241 5.001134 1.427737 1.389687 5.495051 6.749602 5.247527 2.528180 2.465529 4.959000 4.406335 3.776024 3.013028 3.439097 7.437167 7.282166 0.000000 4.118516 3.267981 3.647986 2.778897 3.021494 4.781834 2.492335 6.952799 5.614973 3.547494 2.537604 5.271921 5.025737 4.307807 3.992394 1.416623 7.039497 8.052693 3.501316 0.000000 1.828606 4.886698 4.985964 4.989312 3.705621 6.045162 4.249669 6.864583 5.644644 3.972800 2.594098 4.814624 5.658813 3.912700 4.912769 1.415277 7.081827 8.181787 4.793275 2.416491 0.000000 4.592928 4.560274 2.379761 2.382622 4.360411 6.083923 1.484497 7.378004 6.216229 4.647118 3.834592 5.987663 5.689421 5.250016 4.893973 2.444861 7.178914 8.586840 4.856644 1.407234 2.765183 0.000000 2.768410 5.849964 4.169640 4.800286 4.883580 7.138030 3.772919 7.313819 6.264237 5.003872 3.899691 5.611922 6.276869 4.955677 5.692308 2.484483 7.238923 8.725152 5.877287 2.831491 1.411937 2.418746 0.000000 4.088427 5.722658 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2.720807 4.649235 6.741980 4.736031 3.451535 2.186559 2.784521 2.168961 3.907070 1.094961 3.439915 3.408981 5.701796 5.714251 4.087491 4.512128 3.624362 5.485085 4.806105 5.635891 6.118331 4.319312 4.672519 2.203188 3.766645 2.478487 5.003625 0.000000 6.414334 3.538737 6.297525 4.681830 2.716178 2.737066 5.178111 4.746565 3.455438 2.180828 3.994647 3.903794 2.172690 3.434084 1.095284 4.248587 5.172080 5.195012 2.716686 3.934385 5.354089 4.836532 6.069139 5.849942 3.524760 3.199276 5.581387 4.699549 4.567224 5.000776 2.480133 4.350446 0.000000 8.024842 8.057363 7.734662 7.320854 6.504562 7.224577 7.250429 2.206200 2.843592 5.175966 7.341781 4.114712 2.930020 5.119488 4.211092 7.009212 1.106013 2.828925 7.196591 6.858631 7.273550 6.974509 7.401166 7.254273 8.074765 7.010728 3.095878 7.613153 8.309525 4.581122 2.458877 6.103043 4.709735 0.000000 8.501241 9.459323 9.016123 8.855924 7.646879 8.549713 8.622951 2.200007 3.508553 6.242777 8.360514 4.524290 4.193943 5.799697 5.536668 8.043036 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9.009230 9.050494 9.452149 9.507609 9.705403 8.942952 7.241076 2.503436 8.623834 9.629340 4.586268 3.973009 6.644536 6.242283 3.158545 2.565191 3.801645 1.791935 0.000000 8.855583 8.118102 9.617985 8.685173 6.519822 6.579383 8.865010 2.205948 2.842543 5.178514 7.677160 4.122543 2.929492 5.125413 4.218837 7.872257 2.831569 1.106160 7.025254 7.929433 8.384262 8.465349 8.909786 8.950941 7.352707 5.910771 3.095733 7.832960 8.567601 4.592860 2.470130 6.111165 4.731980 2.656282 3.167558 3.851372 1.787082 1.786197 0.000000 4.992308 2.427624 3.992481 2.457677 2.803316 4.056215 2.710624 7.145598 5.760210 3.501705 2.722415 5.564823 4.937696 4.557652 3.754249 2.173963 7.290040 8.078356 2.834483 1.095038 3.413893 2.180178 3.926235 3.459617 4.714097 5.187897 7.717472 3.788209 2.832687 6.460117 5.461520 4.880083 3.421946 6.979875 8.383193 6.899858 8.276220 9.079050 7.826263 0.000000 2.866570 6.892498 4.841650 5.777376 5.803905 8.119666 4.664240 7.724814 6.811761 5.831703 4.769301 6.087586 7.005430 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9.996211 9.871316 0.000000 8.756392 3.698949 8.680121 6.546702 4.381658 2.125076 7.464038 7.549196 6.356424 4.693809 5.683744 6.661897 5.177388 5.953575 4.222387 6.514627 8.233218 7.450721 3.246448 6.208433 7.866846 7.334966 8.799011 8.569145 1.106757 2.758434 8.363932 6.383838 5.643447 7.684287 5.252941 6.581493 3.449994 7.699240 9.182216 8.572778 7.249761 8.482426 6.816609 5.289258 9.828756 9.445379 1.798498 0.000000 8.052084 2.325433 7.683989 5.494104 3.900231 2.105439 6.439490 8.294442 6.935588 4.689654 4.869846 7.017555 5.774383 6.042311 4.533940 5.617232 8.866991 8.501749 2.502668 5.196017 7.029360 6.337090 7.926223 7.631349 1.099743 3.423522 9.051497 5.723517 4.556811 8.043068 6.015375 6.503165 3.709320 8.365002 9.902459 8.992022 8.373080 9.573648 7.956778 4.184196 8.991963 8.509580 1.789835 1.806059 0.000000 6.133224 3.873827 8.913280 7.347209 2.535782 2.122592 7.689177 5.813720 4.469592 2.592455 3.708171 4.038293 4.084323 3.132818 3.204090 4.977092 6.970280 6.016803 2.666056 5.537544 5.979124 6.847545 7.227873 7.615596 3.410705 1.099814 6.191328 3.758590 4.063009 4.788915 4.861512 3.394773 3.515210 6.963922 7.918820 7.167435 5.495731 7.090889 5.963944 5.181931 8.038990 8.653206 3.674924 3.809703 4.207659 0.000000 7.414431 4.377633 9.015985 7.292395 3.436089 2.148571 7.820960 5.389356 4.225636 3.094521 4.876576 4.380162 3.479794 3.894350 2.848889 5.868729 6.445573 5.256825 3.208772 6.069276 6.959894 7.256952 8.034424 8.172771 2.962855 1.107221 6.021760 5.175053 5.272578 5.274839 3.898800 4.554281 2.869638 6.219985 7.344649 6.858940 4.822548 6.321611 4.917790 5.540207 8.907895 9.123726 3.448806 2.807848 3.889893 1.788090 0.000000 7.794654 4.265505 9.895886 8.050397 3.854180 2.107145 8.632231 7.024182 5.797929 4.102814 5.074659 5.642227 5.161308 4.860165 4.301529 6.355790 8.152400 6.911591 3.296905 6.678912 7.509627 8.007488 8.728701 8.957327 2.619732 1.106642 7.529868 5.291443 5.143913 6.428776 5.663927 5.185411 4.221179 7.981610 9.061072 8.494439 6.339014 7.957929 6.649559 6.077113 9.613503 9.977009 2.490142 2.866279 3.658461 1.792045 1.797687 0.000000 C19H22ClN3O3 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 0 353.6745999999997 AuxInfo=1/0/N:17,18,25,26,12,13,14,15,24,23,20,11,8,9,16,10,22,21,19,1,6,5,7,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:48ClO1O1O1NNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s5;s5;s9;s9;s10s12;s10s13;s11;s8;s8;s2s5s6;s16;s1s16;s7s20;s21;s22s23;s6;s6;s8;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1868846 0.1347638 0.1166332 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= 20910 NPrTT= 105722 LenC2= 17779 LenP2D= 54274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.43D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 296 297 297 298 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1584.96917260313 -1584.33951463082 0.629657972306 -1582.67420356621 1.665311064616 -1585.31680044085 -2.642596874639 -1585.26243440396 0.054366036888 -1585.41352950418 -0.151095100217 -1585.58041455438 -0.166885050203 -1585.59790807956 -0.017493525183 -1585.60248092798 -0.004572848416 -1585.60320887814 -0.000727950166 -1585.60331348578 -0.000104607638 -1585.60336663243 -0.000053146650 -1585.60340002042 -0.000033387990 -1585.60340465599 -0.000004635569 -1585.60356665151 -0.000161995516 -1585.60356881087 -0.000002159366 -1585.60354675766 0.000022053215 -1585.60357014677 -0.000023389112 -1585.60357324413 -0.000003097357 -1585.60357330199 -0.000000057861 -1585.60357330584 -0.000000003850 -1585.60357330586 -0.000000000025 -1585.60357330589 -0.000000000027 -1585.60357331 23 1.578852253400e+03 -8.702055128049e+03 3.044497001206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 939524096 MDV= 939323455 LenX= 939323455 LenY= 939225670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523300 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= 740000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 5.80D+02 1.12D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 4.59D+02 5.50D+00. 144 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.43D+00 1.01D-01. 144 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 9.66D-04 3.62D-03. 100 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.92D-07 3.68D-05. 15 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.47D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 5.13D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 694 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.081 -0.002 263.039 -10.749 -14.621 249.182 411.093 -14.232 514.418 -34.326 -61.175 535.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9154.700S 2017-09-14T01:23:31.000+02:00 -100.72667 -18.79864 -18.79818 -18.73319 -14.20940 -14.04238 -14.03997 -10.02670 -9.99470 -9.97804 -9.95689 -9.95302 -9.95259 -9.94491 -9.94455 -9.93800 -9.93548 -9.92793 -9.91550 -9.91400 -9.91341 -9.91291 -9.91193 -9.91146 -9.88879 -9.88726 -9.20563 -7.03121 -7.01787 -7.01730 -1.10774 -0.96324 -0.95226 -0.87229 -0.85807 -0.83768 -0.79633 -0.78397 -0.73943 -0.72844 -0.72328 -0.68595 -0.67199 -0.66608 -0.65987 -0.63492 -0.62119 -0.61770 -0.58218 -0.57108 -0.56212 -0.53526 -0.51823 -0.50842 -0.49817 -0.49182 -0.46940 -0.46656 -0.45806 -0.45077 -0.43857 -0.43056 -0.42829 -0.42417 -0.41784 -0.41382 -0.41034 -0.40200 -0.38814 -0.38607 -0.37807 -0.37254 -0.37044 -0.36824 -0.36518 -0.36364 -0.35927 -0.35360 -0.34857 -0.34254 -0.33709 -0.33552 -0.32489 -0.31677 -0.31363 -0.30242 -0.29332 -0.29172 -0.28730 -0.26829 -0.26161 -0.25498 -0.25210 -0.24664 -0.23606 -0.23465 -0.22137 -0.20554 -0.19162 -0.13685 -0.07387 -0.05147 -0.04759 -0.04587 -0.03720 -0.00882 0.05909 0.05963 0.06676 0.07776 0.08095 0.08392 0.08761 0.09579 0.10039 0.10537 0.10734 0.10803 0.11393 0.12186 0.12338 0.13011 0.13548 0.13800 0.14350 0.15058 0.15404 0.15714 0.15960 0.16265 0.16476 0.16948 0.17310 0.17826 0.18280 0.18339 0.18640 0.18969 0.19670 0.20209 0.20806 0.21062 0.21304 0.21580 0.22319 0.22902 0.23279 0.24045 0.24782 0.25311 0.25406 0.26149 0.27211 0.27621 0.28141 0.28363 0.29116 0.29324 0.29701 0.30203 0.30943 0.31087 0.31599 0.32153 0.32813 0.32842 0.33198 0.33613 0.33797 0.35023 0.35979 0.36651 0.36930 0.37432 0.37648 0.37945 0.38727 0.39028 0.39603 0.39636 0.40257 0.41097 0.41853 0.42245 0.42840 0.43899 0.44451 0.45295 0.45482 0.45794 0.47065 0.47366 0.48258 0.48496 0.49582 0.50438 0.50940 0.52142 0.53214 0.53748 0.54568 0.55208 0.56080 0.57346 0.58204 0.58801 0.59099 0.60300 0.60741 0.62719 0.63366 0.64275 0.64925 0.66301 0.67279 0.67692 0.68200 0.68730 0.70216 0.72311 0.72851 0.73054 0.74539 0.75309 0.75675 0.78124 0.79050 0.79349 0.81269 0.84586 0.85100 0.87157 0.87920 0.89481 0.90461 0.90902 0.91388 0.92380 0.92748 0.94524 0.95176 0.95953 0.97028 0.97814 0.99060 1.00365 1.01738 1.03407 1.04660 1.05807 1.06369 1.06835 1.08206 1.09415 1.09792 1.11046 1.11532 1.12379 1.12529 1.12902 1.14605 1.16219 1.17545 1.18237 1.20140 1.22305 1.23139 1.23364 1.25618 1.27048 1.32970 1.35981 1.37301 1.37708 1.43378 1.46064 1.47626 1.52704 1.55717 1.59247 1.72758 1.75702 5.86882 5.89241 5.91150 8.83144 22.25544 22.33145 22.42863 22.51889 22.52634 22.54201 22.55224 22.56928 22.58068 22.58747 22.61247 22.62029 22.64508 22.65865 22.67624 22.68404 22.73487 22.76089 22.79142 31.34627 31.50665 31.56836 41.45101 41.55813 41.57437 217.73867 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 Cl 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 H H H H H H H H H H H H H H H H H H H H H H -0.043506 -0.298946 -0.209718 -0.196931 -0.259635 -0.150706 0.015658 -0.240329 0.571006 0.434263 -0.571095 -0.473299 -0.417180 -0.386441 -0.364695 0.708140 -0.688984 -0.693565 0.226698 -0.472250 -0.432010 0.404061 -0.178583 -0.392896 -0.612691 -0.631178 0.210051 0.240481 0.285791 0.235371 0.233193 0.237247 0.255506 0.211250 0.213202 0.228393 0.225071 0.214737 0.211248 0.335959 0.263741 0.292479 0.227847 0.220060 0.280332 0.261571 0.245680 0.225602 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 Cl 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 -0.043506 -0.298946 -0.209718 -0.196931 -0.259635 -0.150706 0.015658 -0.030278 0.571006 0.434263 -0.044823 -0.237928 -0.183987 -0.149194 -0.109189 0.708140 -0.036139 -0.042509 0.226698 -0.136291 -0.432010 0.404061 0.085158 -0.100417 0.115547 0.101675 0.00000 -2.23095854e+00 -2.94622100e-01 1.43647698e+00 2.45080795e+02 -2.16435079e-03 2.63039241e+02 -1.07489240e+01 -1.46206962e+01 2.49182217e+02 -6.4903 0.0013 0.0014 0.0021 3.5304 5.8654 13.0750 20.9546 26.1838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0474 20.8003 26.0103 38.5171 47.8121 54.2110 68.8877 75.1436 86.6001 90.8560 124.6858 128.1175 135.6776 149.1682 173.4005 191.1028 208.0587 213.2101 224.7502 238.3905 252.4212 259.7832 269.8813 288.9210 298.5832 332.8356 344.1714 353.9718 392.2854 401.1963 407.7867 425.0069 430.4761 450.4143 484.1031 490.9468 509.6680 521.0079 543.7351 567.2238 578.6780 634.5011 642.8676 651.3127 672.7436 705.8191 716.7472 733.2356 746.4290 751.8475 760.5580 832.3073 835.3051 839.1258 842.5174 890.1824 904.2364 916.0169 945.9102 951.0986 954.7225 964.3551 971.0444 980.6639 1002.9704 1013.8178 1029.6204 1052.5424 1059.6855 1077.5032 1095.3685 1099.2455 1113.4524 1120.7957 1131.9004 1142.4622 1157.8859 1185.3003 1195.8425 1198.7024 1217.4739 1223.9143 1237.4089 1241.7003 1260.8438 1294.0336 1307.7434 1319.4298 1330.6745 1364.6119 1366.4243 1377.3571 1377.5961 1381.7544 1396.1936 1400.8462 1414.2911 1418.9825 1421.0735 1442.5211 1450.9472 1463.8734 1467.1199 1468.3304 1469.4080 1470.5302 1480.8166 1484.7415 1487.3944 1497.1462 1506.0203 1572.5138 1576.4598 1585.8973 1606.9285 1621.0822 2964.1805 2970.2035 2973.2103 2976.5366 2977.8435 3028.8215 3039.7373 3042.1970 3066.4559 3074.1057 3076.1977 3081.3475 3083.4075 3117.2367 3119.9069 3122.1109 3125.5664 3148.3904 3153.0101 3155.3378 3169.3917 3191.8487 8.7078 4.2681 3.9098 4.0942 6.9386 5.8009 4.3171 4.0010 8.4319 4.5063 4.4577 2.6967 1.3695 5.2094 6.9159 1.5213 2.0609 3.8746 1.1677 2.5600 2.1028 1.7089 2.3159 5.6920 17.6735 3.7132 2.8928 3.6352 3.5504 3.1074 2.9624 3.8331 4.3866 3.4204 3.5008 6.7561 5.0198 4.9652 2.9918 4.0214 4.2610 6.4972 5.1446 4.2765 6.9579 6.6083 8.0083 4.6901 4.1642 4.9959 5.6602 1.4018 1.6000 2.0667 1.7773 2.5606 5.2413 1.1856 1.9628 1.4114 1.4648 1.4966 1.6855 1.3456 3.3853 4.2660 2.9001 1.5876 1.3921 2.3138 2.0424 1.2304 2.5157 1.5816 1.5276 1.3938 1.6800 2.0849 1.2524 2.4356 6.9120 1.8708 2.6330 5.2205 1.5004 1.6507 1.3277 1.9525 1.7166 1.6418 6.0199 1.3059 2.7948 3.4507 1.2327 2.6994 4.3117 1.1782 2.7204 1.2647 2.1684 1.1814 1.0461 1.0905 1.0510 1.0439 1.0477 1.1205 1.0517 1.2610 2.2639 5.6585 6.6945 6.0079 8.1144 6.3313 1.0368 1.0373 1.0349 1.0369 1.0824 1.0592 1.1011 1.1014 1.1000 1.0992 1.1006 1.0998 1.1026 1.0970 1.0882 1.0876 1.0970 1.0947 1.0957 1.0930 1.0898 1.0968 0.0009 0.0011 0.0016 0.0036 0.0093 0.0100 0.0121 0.0133 0.0373 0.0219 0.0408 0.0261 0.0149 0.0683 0.1225 0.0327 0.0526 0.1038 0.0348 0.0857 0.0789 0.0680 0.0994 0.2799 0.9283 0.2424 0.2019 0.2684 0.3219 0.2947 0.2902 0.4079 0.4789 0.4088 0.4834 0.9594 0.7683 0.7941 0.5211 0.7623 0.8407 1.5411 1.2527 1.0688 1.8554 1.9397 2.4239 1.4857 1.3670 1.6639 1.9291 0.5721 0.6577 0.8574 0.7433 1.1955 2.5250 0.5861 1.0347 0.7522 0.7867 0.8201 0.9364 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