Gaussian 09 GINC-KIMIK2077 CBGUSER 000176850 EM64L-G09RevD.01 15-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 316.2255999999998 0 1 AuxInfo=1/0/N:8,9,10,25,23,24,17,15,21,22,18,14,19,6,7,13,20,16,12,11,5,4,2,3,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.3,17.3,18.3,20.3,21.1,23.1/rA:47OO1ONN1CCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s1s2s4;s1;s12;s13;s13;s3s14;s15;s16s17;s5s12;s3;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s14;s15;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19221.inp" -scrdir="/scratch/" chk=000176850.chk nprocshared=4 mem=3GB #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 000176850 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 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 1 1 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 17 17 18 20 20 21 21 22 22 23 23 24 24 25 11 12 11 16 20 7 11 37 19 7 8 9 26 10 27 28 29 30 31 32 33 34 35 36 13 19 38 14 15 16 39 17 40 18 18 41 42 21 22 23 43 24 44 25 45 25 46 47 1.3665 1.4321 1.2266 1.361 1.3847 1.4446 1.379 1.0157 1.1604 1.5475 1.5329 1.5317 1.0987 1.5273 1.0982 1.0949 1.0957 1.0943 1.0957 1.0945 1.0945 1.0965 1.0947 1.0934 1.5109 1.4697 1.0982 1.3852 1.385 1.3949 1.0869 1.3948 1.0861 1.3948 1.3949 1.0861 1.0865 1.3832 1.3831 1.3948 1.086 1.3949 1.0857 1.3949 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 7 7 11 7 7 7 8 8 9 4 4 4 6 6 10 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 1 1 2 1 1 1 13 13 19 12 12 14 13 13 16 13 13 17 3 3 14 15 15 18 16 16 17 3 3 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 20 11 37 37 8 9 26 9 26 26 6 10 27 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 4 4 13 19 38 19 38 38 14 15 15 16 39 39 17 40 40 14 18 18 18 41 41 17 42 42 21 22 22 23 43 43 24 44 44 25 45 45 25 46 46 24 47 47 115.8515 117.7049 123.725 118.4931 117.7206 111.2522 113.62 107.5984 109.7141 107.2357 107.1144 111.9818 110.0679 106.7619 112.8149 107.5922 107.2945 111.0116 110.2374 112.1605 107.5304 108.4346 107.2824 110.3132 111.3089 111.9343 107.4086 107.3928 108.2929 110.0643 111.9733 112.1448 106.6782 107.111 108.6062 124.5833 109.6848 125.7319 109.2038 110.1357 107.5861 111.9142 108.9857 108.9099 119.2977 119.2873 121.415 119.2922 119.9749 120.7249 119.2916 121.4669 119.2415 120.0103 119.9932 119.9965 120.0031 120.0072 119.9897 120.0017 120.3315 119.6668 119.1543 119.1495 121.6962 119.1559 122.265 118.5629 119.1488 120.9289 119.9222 120.0051 120.0142 119.9799 120.0061 120.0042 119.9898 119.9879 120.0054 120.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 5 5 19 19 12 12 2 2 -1 -2 179.8686 estimate D2E/DX2|estimate D2E/DX2 180.0963 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 12 12 11 11 11 20 20 16 16 11 11 11 37 37 37 7 7 37 37 8 8 8 9 9 9 26 26 26 7 7 7 9 9 9 26 26 26 7 7 7 8 8 8 26 26 26 4 4 4 6 6 6 27 27 27 1 1 19 19 38 38 12 12 15 15 12 12 14 14 13 13 39 39 13 13 40 40 3 3 14 14 15 15 41 41 3 3 22 22 3 3 21 21 20 20 43 43 20 20 44 44 21 21 45 45 22 22 46 46 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 12 12 12 16 16 20 20 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 2 4 13 19 38 14 18 21 22 6 10 27 6 10 27 1 2 1 2 4 10 27 4 10 27 4 10 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 15 14 15 14 15 16 39 16 39 17 40 17 40 3 18 3 18 18 41 18 41 17 42 17 42 16 42 16 42 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 47 -0.0064 -179.9988 176.7373 -59.9885 58.5868 -44.9816 134.989 -44.9939 135.0029 87.8936 -145.7615 -29.6211 -89.1886 37.1563 153.2967 179.9935 0.0012 -2.9033 177.1045 -171.8942 63.2685 -54.8775 63.6956 -61.1417 -179.2877 -54.7072 -179.5445 62.3095 51.5834 170.6287 -69.8967 178.1698 -62.7849 56.6897 -65.8241 53.2212 172.6958 -174.5167 -55.3844 65.9662 60.2471 179.3794 -59.27 -55.8357 63.2965 -175.3528 56.3137 -62.1657 175.4457 -177.8121 63.7085 -58.6801 -59.4919 -177.9713 59.6401 63.8938 -116.1288 -58.3174 121.66 -178.8363 1.1412 179.9742 0.9973 -0.0027 -178.9797 -179.9817 0.0476 -0.0047 -179.9754 179.9871 0.0165 -1.0438 178.9856 -0.0016 -179.9803 179.9697 -0.0089 -179.9935 -0.0079 -0.0229 179.9627 0.0154 -179.9703 179.994 0.0083 179.9937 -1.4907 -0.003 178.5125 -179.9954 -0.0244 0.0014 179.9723 0.0017 179.6869 -178.5692 1.1161 0.0017 -179.9937 -179.9696 0.035 0.0013 179.9281 -179.6841 0.2428 -0.003 -179.9298 179.9924 0.0655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 282 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= 18915 NPrTT= 96732 LenC2= 15706 LenP2D= 47873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.63D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00265 0.00316 0.00342 0.00370 0.00473 0.00518 0.01069 0.01391 0.01597 0.01900 0.02092 0.02150 0.02155 0.02156 0.02156 0.02158 0.02161 0.02171 0.02185 0.02196 0.02213 0.02227 0.02238 0.02247 0.02279 0.02325 0.02330 0.02576 0.03027 0.03301 0.03626 0.04019 0.04649 0.04899 0.04979 0.05368 0.05387 0.05481 0.05555 0.05588 0.05637 0.06398 0.07259 0.07450 0.08154 0.08605 0.12067 0.15163 0.15760 0.15894 0.15971 0.15994 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16006 0.16008 0.16016 0.16018 0.16048 0.16059 0.16097 0.16139 0.17187 0.17556 0.18040 0.18243 0.19932 0.21615 0.21766 0.21989 0.22040 0.22735 0.23262 0.23415 0.23513 0.23949 0.24173 0.24491 0.25456 0.26078 0.28206 0.29213 0.29385 0.29806 0.30658 0.31916 0.33831 0.33964 0.34031 0.34104 0.34174 0.34184 0.34263 0.34288 0.34308 0.34362 0.34418 0.34525 0.34925 0.35222 0.35230 0.35265 0.35269 0.35274 0.35276 0.35300 0.35349 0.36295 0.37438 0.39362 0.42406 0.42490 0.42791 0.43146 0.43869 0.45059 0.45995 0.46449 0.46606 0.46751 0.47569 0.47797 0.48306 0.49096 0.49666 0.50039 0.52613 0.54969 0.89869 1.26602 RFO step: Lambda=-2.77859809D-08. 1 2 3 0.00146318 0.00000390 0.00000000 0.00000066 0.00000005 0.00000005 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 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 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 2.70213 2.84009 2.38096 2.67043 2.68731 2.80520 2.57944 1.93007 2.25256 2.95807 2.92274 2.92099 2.09584 2.91218 2.09279 2.09083 2.08835 2.09061 2.08851 2.08966 2.09027 2.08687 2.09006 2.08340 2.87820 2.78491 2.09484 2.67305 2.67815 2.66981 2.06948 2.66878 2.07007 2.67070 2.66551 2.06909 2.06726 2.67237 2.66652 2.66954 2.06843 2.66874 2.06733 2.67342 2.07032 2.67343 2.06999 2.06927 1.98837 2.12005 2.13392 2.09168 2.05593 1.93762 1.97515 1.83852 1.94239 1.87648 1.88733 1.93692 1.89422 1.85489 2.00313 1.86517 1.90348 1.94485 1.92683 1.94968 1.87845 1.88757 1.87346 1.92336 1.94947 1.94922 1.87427 1.87256 1.89172 1.92948 1.95038 1.92870 1.88953 1.88396 1.87964 2.15898 1.90372 2.22047 1.92780 1.84621 1.86214 1.99386 1.91543 1.91295 2.11699 2.06317 2.10280 2.07868 2.10300 2.10134 2.08655 2.08887 2.10773 2.15304 2.01589 2.11168 2.10426 2.09270 2.08623 2.08234 2.07509 2.12572 2.13861 2.02432 2.11667 2.07468 2.10283 2.10562 2.08008 2.07858 2.12452 2.10538 2.08210 2.09568 2.10154 2.08537 2.09627 2.08794 2.09719 2.09805 3.13448 3.16835 0.01095 -3.12512 1.75537 -2.36173 -0.32558 -0.52228 2.69577 -0.72793 2.50353 1.37736 -2.68929 -0.64422 -1.70109 0.51545 2.56052 -3.10064 0.04672 -0.02096 3.12640 -2.95654 1.17133 -0.94135 1.12786 -1.02745 -3.14013 -0.93049 -3.08580 1.08470 0.90693 2.99334 -1.20658 3.12381 -1.07297 1.01030 -1.09556 0.99085 3.07412 -3.02791 -0.94606 1.17574 1.05905 3.14090 -1.02050 -0.99822 1.08363 -3.07777 1.03224 -1.07358 3.11683 -3.07302 1.10435 -0.98843 -0.98148 -3.08730 1.10311 1.57325 -1.54536 -0.50534 2.65924 -2.66158 0.50300 -3.10796 0.05259 0.01013 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-0.00002 0.00001 0.00000 0.00005 0.00002 -0.00003 -0.00004 0.00001 -0.00002 0.00004 -0.00002 -0.00009 0.00005 -0.00001 0.00007 0.00008 -0.00011 0.00009 -0.00005 -0.00003 -0.00003 0.00005 -0.00002 0.00004 -0.00006 0.00002 -0.00018 0.00009 0.00008 -0.00003 0.00005 -0.00002 -0.00003 0.00007 -0.00004 0.00031 -0.00027 -0.00002 -0.00002 0.00011 -0.00009 0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00003 0.00000 -0.00003 0.00002 -0.00004 -0.00001 0.00005 -0.00006 -0.00026 0.00015 0.00031 0.00032 0.00039 0.00028 -0.00308 -0.00276 0.00378 0.00360 -0.00073 -0.00065 -0.00070 0.00055 0.00063 0.00058 0.00089 0.00106 -0.00037 -0.00020 -0.00004 -0.00011 -0.00010 -0.00010 -0.00017 -0.00015 -0.00009 -0.00016 -0.00014 -0.00018 -0.00017 -0.00018 -0.00012 -0.00011 -0.00012 -0.00014 -0.00013 -0.00014 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00033 -0.00032 -0.00037 -0.00026 -0.00025 -0.00030 -0.00026 -0.00025 -0.00030 0.00097 0.00095 0.00093 0.00091 0.00095 0.00093 0.00010 0.00008 0.00012 0.00010 -0.00007 -0.00019 -0.00009 -0.00021 0.00028 -0.00006 0.00030 -0.00004 -0.00001 -0.00001 0.00012 0.00012 -0.00036 -0.00031 -0.00003 0.00001 0.00006 0.00002 0.00007 0.00002 -0.00020 -0.00025 -0.00003 -0.00008 0.00022 0.00020 0.00003 0.00000 0.00000 0.00003 0.00005 0.00008 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 2.70204 2.84002 2.38098 2.67065 2.68735 2.80523 2.57944 1.93007 2.25255 2.95815 2.92274 2.92098 2.09583 2.91217 2.09278 2.09082 2.08834 2.09061 2.08851 2.08966 2.09026 2.08688 2.09005 2.08340 2.87813 2.78493 2.09487 2.67301 2.67822 2.66981 2.06948 2.66872 2.07008 2.67059 2.66559 2.06909 2.06726 2.67237 2.66654 2.66955 2.06842 2.66873 2.06733 2.67342 2.07032 2.67343 2.06999 2.06926 1.98841 2.12000 2.13392 2.09157 2.05597 1.93760 1.97519 1.83851 1.94242 1.87645 1.88731 1.93694 1.89424 1.85484 2.00318 1.86516 1.90345 1.94482 1.92682 1.94966 1.87848 1.88760 1.87346 1.92336 1.94946 1.94923 1.87428 1.87255 1.89173 1.92947 1.95043 1.92871 1.88949 1.88392 1.87965 2.15896 1.90376 2.22045 1.92771 1.84626 1.86212 1.99393 1.91552 1.91285 2.11708 2.06311 2.10277 2.07865 2.10305 2.10132 2.08660 2.08881 2.10775 2.15286 2.01597 2.11176 2.10423 2.09274 2.08621 2.08231 2.07516 2.12568 2.13892 2.02405 2.11665 2.07466 2.10294 2.10553 2.08011 2.07858 2.12449 2.10543 2.08207 2.09565 2.10154 2.08534 2.09629 2.08790 2.09718 2.09810 3.13441 3.16808 0.01110 -3.12481 1.75569 -2.36134 -0.32530 -0.52536 2.69301 -0.72415 2.50713 1.37662 -2.68994 -0.64492 -1.70054 0.51608 2.56110 -3.09975 0.04778 -0.02134 3.12619 -2.95659 1.17122 -0.94144 1.12776 -1.02762 -3.14029 -0.93058 -3.08596 1.08456 0.90675 2.99317 -1.20676 3.12369 -1.07308 1.01018 -1.09570 0.99072 3.07398 -3.02792 -0.94607 1.17574 1.05901 3.14085 -1.02053 -0.99824 1.08361 -3.07777 1.03191 -1.07390 3.11646 -3.07328 1.10410 -0.98873 -0.98174 -3.08755 1.10281 1.57423 -1.54440 -0.50441 2.66015 -2.66063 0.50393 -3.10786 0.05268 0.01025 -3.11240 3.11670 -0.01595 -0.00213 -3.13478 -3.07303 -0.01227 0.04964 3.11039 -0.00422 3.13563 3.12834 -0.01500 3.07285 -0.05987 0.00607 -3.12665 0.00228 3.13473 -3.13758 -0.00512 -3.06036 0.07027 -0.01312 3.11751 3.06150 -0.07863 0.00836 -3.13178 0.00771 -3.14153 -3.12291 0.01104 0.00192 3.13886 -3.14117 -0.00423 0.00227 3.14157 -3.13162 0.00768 -0.00716 3.13672 3.13911 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.007182 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165350e-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 1 1 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 17 17 18 20 20 21 21 22 22 23 23 24 24 25 11 12 11 16 20 7 11 37 19 7 8 9 26 10 27 28 29 30 31 32 33 34 35 36 13 19 38 14 15 16 39 17 40 18 18 41 42 21 22 23 43 24 44 25 45 25 46 47 1.4299 1.5029 1.26 1.4131 1.4221 1.4844 1.365 1.0213 1.192 1.5653 1.5466 1.5457 1.1091 1.5411 1.1075 1.1064 1.1051 1.1063 1.1052 1.1058 1.1061 1.1043 1.106 1.1025 1.5231 1.4737 1.1085 1.4145 1.4172 1.4128 1.0951 1.4123 1.0954 1.4133 1.4105 1.0949 1.0939 1.4142 1.4111 1.4127 1.0946 1.4122 1.094 1.4147 1.0956 1.4147 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 16 7 7 11 7 7 7 8 8 9 4 4 4 6 6 10 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 1 1 2 1 1 1 13 13 19 12 12 14 13 13 16 13 13 17 3 3 14 15 15 18 16 16 17 3 3 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 20 11 37 37 8 9 26 9 26 26 6 10 27 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 4 4 13 19 38 19 38 38 14 15 15 16 39 39 17 40 40 14 18 18 18 41 41 17 42 42 21 22 22 23 43 43 24 44 44 25 45 45 25 46 46 24 47 47 113.925 121.4701 122.2645 119.8444 117.7964 111.0172 113.1678 105.3394 111.2909 107.5141 108.1358 110.9773 108.5309 106.2772 114.7711 106.8665 109.0615 111.4315 110.3995 111.7083 107.6273 108.1501 107.3413 110.2004 111.6963 111.6819 107.3879 107.2899 108.3878 110.5508 111.7483 110.5062 108.2619 107.9432 107.6957 123.7004 109.0751 127.2237 110.455 105.7801 106.6927 114.2396 109.7463 109.6042 121.2945 118.2109 120.4814 119.0996 120.4932 120.3982 119.5507 119.6832 120.7641 123.3602 115.5019 120.9905 120.5651 119.9026 119.5323 119.3092 118.8941 121.7947 122.5333 115.985 121.2765 118.8704 120.4832 120.6434 119.1799 119.0941 121.726 120.6294 119.2953 120.0738 120.4093 119.4828 120.1073 119.6302 120.1603 120.2093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 5 19 12 2 -1 179.5923 -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 12 12 11 11 11 20 20 16 16 11 11 11 37 37 37 7 7 37 37 8 8 8 9 9 9 26 26 26 7 7 7 9 9 9 26 26 26 7 7 7 8 8 8 26 26 26 4 4 4 6 6 6 27 27 27 1 1 19 19 38 38 12 12 15 15 12 12 14 14 13 13 39 39 13 13 40 40 3 3 14 14 15 15 41 41 3 3 22 22 3 3 21 21 20 20 43 43 20 20 44 44 21 21 45 45 22 22 46 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 12 12 12 16 16 20 20 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 2 4 13 19 38 14 18 21 22 6 10 27 6 10 27 1 2 1 2 4 10 27 4 10 27 4 10 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 15 14 15 14 15 16 39 16 39 17 40 17 40 3 18 3 18 18 41 18 41 17 42 17 42 16 42 16 42 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 0.6273 -179.0564 100.5752 -135.3173 -18.6542 -29.9245 154.456 -41.7073 143.4415 78.9167 -154.0851 -36.9109 -97.4652 29.533 146.7072 -177.6536 2.6769 -1.2011 179.1293 -169.3975 67.1125 -53.9351 64.6214 -58.8686 -179.9162 -53.3134 -176.8035 62.1489 51.9635 171.5056 -69.1318 178.9813 -61.4766 57.886 -62.7708 56.7713 176.1339 -173.4863 -54.205 67.3647 60.6789 179.9601 -58.4702 -57.194 62.0872 -176.3431 59.143 -61.5116 178.5812 -176.0711 63.2744 -56.6328 -56.2345 -176.8891 63.2037 90.1407 -88.5425 -28.9537 152.3632 -152.4973 28.8195 -178.073 3.0134 0.5804 -178.3331 178.5773 -0.9031 -0.1169 -179.5973 -176.0874 -0.6999 2.8273 178.2148 -0.2413 179.6591 179.2334 -0.8663 176.0819 -3.4122 0.3496 -179.1445 0.127 179.6058 -179.7738 -0.2949 -175.3342 4.0408 -0.7504 178.6247 175.3985 -4.5166 0.4773 -179.4377 0.4416 -179.998 -178.9325 0.628 0.1102 179.8436 -179.977 -0.2437 0.1288 179.997 -179.4282 0.44 -0.4091 179.7227 179.8592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2255999999998 AuxInfo=1/0/N:8,9,10,25,23,24,17,15,21,22,18,14,19,6,7,13,20,16,12,11,5,4,2,3,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.3,17.3,18.3,20.3,21.1,23.1/rA:47OO1ONN1CCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s1s2s4;s1;s12;s13;s13;s3s14;s15;s16s17;s5s12;s3;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s14;s15;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296676 0.000000 5.206638 7.277454 0.000000 2.244686 2.319929 7.007612 0.000000 3.400106 3.332534 5.751794 4.807872 0.000000 4.424197 3.556990 8.780503 2.480991 5.785556 0.000000 3.628767 2.904746 8.402375 1.444628 5.729930 1.547504 0.000000 5.836236 4.605318 10.310754 3.822980 6.977358 1.532906 2.542494 0.000000 4.834030 4.615117 8.419265 3.065668 6.294134 1.531688 2.576866 2.505974 0.000000 4.597918 4.252152 9.110470 2.435948 7.139098 2.561332 1.527320 3.078741 3.102527 0.000000 1.366498 1.226620 6.496906 1.379042 3.628848 3.321936 2.490156 4.621843 4.069802 3.683863 0.000000 1.432137 2.701640 4.886717 3.566987 2.630086 5.555206 4.848347 6.906414 6.059329 5.920165 2.371709 0.000000 2.399423 4.187943 3.643719 4.633152 3.489188 6.753269 6.027259 8.182012 7.022332 6.924991 3.664286 1.510878 0.000000 2.987478 4.973233 2.386854 5.042813 3.792606 6.976687 6.458757 8.477421 6.955380 7.327582 4.291303 2.499951 1.385187 0.000000 3.435142 5.041448 4.150791 5.588598 4.534740 7.852067 6.951957 9.229161 8.212050 7.725639 4.617778 2.499682 1.385027 2.415996 0.000000 4.276927 6.334943 1.361002 6.280807 5.017901 8.260499 7.713641 9.776691 8.121342 8.459255 5.618175 3.781687 2.398987 1.394886 2.789789 0.000000 4.600661 6.388537 3.658415 6.726747 5.599917 9.011904 8.130942 10.435128 9.220319 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5.973122 7.108317 7.362817 7.106242 8.806292 6.511590 7.347569 6.230456 5.933257 5.303510 4.258307 6.136844 4.189086 6.088890 5.197855 6.484202 2.395515 1.394809 2.789728 0.000000 6.322740 8.137465 3.658479 7.158165 6.990375 8.102147 8.231904 9.518846 7.158294 8.778882 7.208176 6.684307 6.083463 4.775041 7.086610 4.654606 7.005950 5.899661 6.729968 2.395463 2.789600 1.394899 2.415919 0.000000 6.041235 7.921429 4.150914 6.592316 7.361653 7.589490 7.612844 8.984941 6.565137 7.945985 6.868118 6.657875 6.132369 4.959039 7.104744 4.933042 7.086518 6.094838 6.936596 2.766209 2.415981 2.416179 1.394854 1.394979 0.000000 4.158740 3.052982 8.451985 2.669965 4.903502 1.098702 2.151751 2.134250 2.131592 3.483939 3.055367 5.085197 6.354884 6.582922 7.506717 7.917784 8.700885 8.881177 4.811128 7.940536 7.620197 8.097476 7.441566 7.929609 7.601464 0.000000 3.888787 2.564010 8.951241 2.051324 5.711935 2.151270 1.098155 2.710257 3.495521 2.129759 2.590365 4.902458 6.215958 6.843478 7.030750 8.140211 8.298144 8.790569 5.209784 8.598156 8.023500 9.118177 7.993079 9.091438 8.545639 2.462692 0.000000 5.968105 4.390134 10.736757 4.051962 6.985830 2.179966 2.734071 1.094917 3.469026 3.349013 4.650230 6.919625 8.289131 8.747985 9.244687 10.084838 10.518485 10.897595 6.834163 10.238355 9.749247 10.493692 9.501132 10.263596 9.768191 2.516857 2.443059 0.000000 6.485795 5.226614 10.700665 4.625838 7.192439 2.170806 3.489700 1.095716 2.770970 4.112677 5.315105 7.479354 8.752780 8.950539 9.876246 10.253936 11.071081 11.241427 7.203812 10.045881 9.634018 10.074536 9.213298 9.672988 9.233636 2.423336 3.675418 1.766968 0.000000 6.415517 5.391628 10.821364 4.249922 7.906711 2.193779 2.895760 1.094268 2.750328 2.855192 5.257868 7.596647 8.800281 9.070903 9.808256 10.317515 10.971273 11.202333 7.661758 10.123546 9.484912 10.318746 8.999745 9.874623 9.206868 3.065339 3.188212 1.775956 1.763638 0.000000 5.600818 5.259500 8.868265 4.018942 6.549879 2.170706 3.518304 2.750893 1.095734 4.120674 4.852023 6.712875 7.678879 7.513613 8.935034 8.673964 9.930547 9.814102 6.492457 8.013121 7.603040 7.890295 7.001411 7.312310 6.844748 2.437966 4.307478 3.766540 2.563081 3.079370 0.000000 4.153116 4.410996 7.357044 2.745904 5.741377 2.182295 2.811982 3.471355 1.094498 3.422221 3.663171 5.381792 6.192119 6.000221 7.415043 7.114026 8.341908 8.209750 5.430777 6.512244 5.979926 6.583943 5.450912 6.107448 5.521092 2.500987 3.809164 4.327417 3.772151 3.771288 1.765268 0.000000 5.472518 5.378597 8.977672 3.540634 7.285406 2.190057 2.902581 2.766897 1.094473 2.852189 4.744027 6.793842 7.684024 7.613288 8.807752 8.706908 9.768411 9.723044 6.951391 8.081556 7.385687 8.178593 6.701097 7.566060 6.800874 3.063242 3.868787 3.771169 3.139696 2.559175 1.765069 1.774198 0.000000 4.534809 4.341996 9.087547 2.666065 7.358423 3.507060 2.164284 4.049809 4.108006 1.096502 3.749215 5.801875 6.729238 7.264433 7.355793 8.333671 8.413270 8.857352 6.588860 8.595134 7.675708 9.276537 7.476660 9.112531 8.243825 4.300595 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5.664272 9.937323 9.343287 11.127706 10.053873 11.723527 11.230868 0.000000 3.975803 2.624898 8.825317 2.086049 7.167841 2.163956 1.107455 2.714100 3.518346 2.171647 2.620747 5.009558 5.617771 6.752112 5.401411 7.551474 6.391443 7.405135 6.153614 9.231306 8.595377 10.563841 9.444312 11.256318 10.751581 2.441449 0.000000 5.994468 4.291624 11.165955 4.099157 8.778949 2.206085 2.766421 1.106418 3.523088 3.471243 4.602424 6.914783 7.746103 8.975741 7.498708 9.854737 8.549630 9.675360 7.890389 11.579933 10.955626 12.877964 11.748514 13.550003 13.030441 2.530281 2.451146 0.000000 6.478361 5.073676 12.019559 4.676836 8.824185 2.192010 3.523937 1.105105 2.817443 4.216129 5.235193 7.425619 8.511844 9.700496 8.507321 10.745901 9.697235 10.755882 8.122943 12.293661 11.616209 13.517267 12.270365 14.075025 13.494673 2.474643 3.695459 1.784923 0.000000 6.460243 5.318580 11.766389 4.304671 9.237424 2.209481 2.908290 1.106305 2.809382 2.951735 5.222830 7.632817 8.537221 9.619832 8.500312 10.551331 9.557726 10.534499 8.454161 11.986401 11.177519 13.272375 11.788174 13.780549 13.091775 3.096237 3.182018 1.791832 1.781567 0.000000 5.525899 5.081165 11.198119 4.042610 7.349417 2.188719 3.546933 2.807747 1.105193 4.181450 4.727739 6.607279 7.899935 8.862206 8.330372 10.076738 9.621400 10.429526 6.901952 11.195630 10.401986 12.298116 10.818004 12.644156 11.950339 2.483277 4.336600 3.827891 2.620279 3.157389 0.000000 4.094525 4.298318 9.629244 2.756461 6.080471 2.208131 2.829106 3.524852 1.105803 3.425521 3.563700 5.337187 6.565435 7.378977 7.152307 8.587468 8.400910 9.054887 5.604318 9.535421 8.679903 10.636412 9.055308 10.936900 10.202367 2.538005 3.832474 4.385138 3.832480 3.833714 1.781766 0.000000 5.495365 5.315918 10.913855 3.598529 7.832891 2.208192 2.931725 2.813211 1.106121 2.901245 4.704854 6.828905 7.915517 8.762274 8.310599 9.856665 9.467575 10.187972 7.279816 10.846391 9.899839 12.017683 10.259405 12.305930 11.485024 3.101256 3.901701 3.831175 3.176169 2.616484 1.780902 1.793874 0.000000 4.667209 4.493028 8.774784 2.705498 7.971956 3.563983 2.188426 4.134809 4.165505 1.104322 3.841631 6.006886 6.355980 7.099779 6.327537 7.733922 7.048041 7.721224 7.032961 8.934685 8.009731 10.290678 8.649402 10.784448 10.042655 4.324342 2.491517 4.223335 5.208399 3.926878 5.230771 4.292705 3.952593 0.000000 4.828314 4.925171 9.553642 2.743401 7.779430 2.925283 2.204816 3.655353 2.866160 1.106011 4.105377 6.296266 6.987882 7.698276 7.252203 8.559150 8.172541 8.786687 7.027006 9.516977 8.491641 10.786371 8.921188 11.116422 10.260072 3.876412 3.105841 4.206370 4.553415 3.317550 3.925110 2.995112 2.387378 1.791162 0.000000 5.676614 5.019032 10.370677 3.421800 8.847682 2.853876 2.186481 2.840854 3.459730 1.102489 4.597982 7.005446 7.604631 8.503767 7.549185 9.257390 8.405676 9.223664 7.964463 10.545001 9.636674 11.881516 10.236964 12.361997 11.607214 3.848768 2.535090 3.068167 3.876944 2.313628 4.357134 4.028205 3.052971 1.784705 1.783261 0.000000 2.351733 3.226996 7.353250 1.021347 5.341122 3.126641 2.180765 4.521713 3.255067 2.613438 2.050993 3.849371 4.617052 5.310132 5.133567 6.323212 6.185030 6.719700 4.539180 7.341718 6.457298 8.579889 7.021238 9.002847 8.303632 3.404063 2.965414 4.899233 5.311586 4.794924 4.255370 2.678389 3.584217 2.771298 2.521163 3.686404 0.000000 2.108245 2.225390 5.856418 3.782976 3.206410 5.283209 4.864490 6.512002 5.936362 6.155321 2.443717 1.108542 2.165524 3.422878 2.637672 4.577348 4.031510 4.829971 2.120599 6.375825 6.320651 7.414914 7.324750 8.285155 8.248022 4.536355 4.774195 6.436316 6.956349 7.359968 6.413195 5.396615 6.838409 6.210167 6.521094 7.002046 4.242281 0.000000 3.463973 5.364771 2.754621 5.596407 3.062757 7.881301 7.039469 9.305272 8.124102 7.751337 4.786378 2.785061 2.184548 1.095120 3.452189 2.181990 3.926160 3.450900 2.619272 2.746526 2.809546 3.716175 3.802304 4.513688 4.553003 7.498174 7.208110 9.381706 9.934394 9.881393 8.812855 7.263138 8.742486 7.437805 7.810338 8.810263 5.369552 3.776773 0.000000 3.342244 2.764331 5.324860 4.439465 5.223257 6.125293 5.255252 7.073249 7.151457 6.326235 3.271928 2.708022 2.178544 3.446643 1.095434 3.915914 2.185653 3.447125 4.076572 6.252686 6.347935 7.442400 7.615875 8.545851 8.626701 5.571639 4.746287 6.670747 7.729830 7.821268 7.809785 6.817309 7.887853 6.039701 6.974921 7.066659 5.019487 2.402960 4.352327 0.000000 5.332962 5.154051 4.558978 6.405007 6.924376 8.301158 7.178546 9.149161 9.352264 7.921580 5.469875 4.698562 3.438194 3.926176 2.176021 3.428522 1.094918 2.170472 5.883610 5.818089 6.206517 6.949416 7.610440 8.224266 8.517770 7.901561 6.587550 8.637389 9.920375 9.762463 10.118946 9.010874 9.950692 7.334151 8.608582 8.627140 6.820136 4.724488 5.021002 2.518476 0.000000 6.113940 6.824020 2.570822 7.569230 7.021493 9.833481 8.616479 10.891192 10.619522 9.156352 6.747152 5.444733 3.922176 3.439339 3.452801 2.165210 2.193694 1.093948 6.222157 3.920078 4.610535 4.887820 5.988038 6.202549 6.673905 9.517668 8.269757 10.548143 11.705866 11.416272 11.452677 10.070496 11.143142 8.459296 9.625237 10.009481 7.664406 5.905622 4.338598 4.366289 2.526711 0.000000 4.641957 6.597446 2.747135 6.054405 5.443044 8.554117 7.378388 9.904688 8.737540 7.560524 5.758540 4.731712 3.923048 2.882267 4.718368 2.833527 4.683828 3.856558 4.954560 2.183659 1.094566 3.452461 2.184011 3.928356 3.450266 8.510960 7.608722 9.997167 10.727463 10.214591 9.634213 7.922821 9.049734 6.956147 7.527677 8.609750 5.561350 5.770873 2.728121 5.656955 5.615052 4.338874 0.000000 7.634107 9.381107 2.587699 9.640608 6.580260 12.026881 11.047881 13.420315 12.256187 11.557881 8.896346 6.875064 5.856799 4.494321 6.559656 3.855604 6.124063 4.844733 6.576063 2.165436 3.442776 1.093984 3.922721 2.194557 3.454656 11.682129 11.138182 13.427998 14.103320 13.938847 12.976185 11.364169 12.785841 11.035015 11.595789 12.610810 9.327077 7.711731 4.208068 7.633571 6.960910 4.823753 4.341000 0.000000 6.178033 8.416045 4.649523 7.406142 6.334523 9.750248 8.723037 11.166941 9.551304 8.687860 7.379716 6.473476 6.052065 4.981605 7.067601 5.129384 7.163698 6.290815 6.248637 3.426069 2.170357 3.924580 1.095567 3.440223 2.180609 9.827441 9.208347 11.468892 11.933638 11.350837 10.397444 8.617629 9.715791 8.187475 8.344763 9.745513 6.646531 7.579303 4.360651 7.955395 8.117536 6.688909 2.506684 5.018218 0.000000 8.674432 10.759701 4.572043 10.560540 7.356357 12.924406 12.006118 14.396683 12.867224 12.340926 10.042387 8.193942 7.473651 6.078766 8.430248 5.775320 8.197507 6.958076 7.620815 3.426738 3.929301 2.171866 3.440298 1.095390 2.180828 12.694018 12.305651 14.576938 15.061352 14.810069 13.571356 11.876911 13.282457 11.864933 12.157137 13.428067 10.029056 9.166811 5.431099 9.485078 9.119319 7.028264 5.023721 2.526736 4.348435 0.000000 8.067984 10.347089 5.329029 9.609996 7.241297 11.919178 11.000702 13.392425 11.656460 11.095064 9.401630 8.023526 7.547810 6.263869 8.630665 6.251754 8.607937 7.515405 7.475879 3.911331 3.447137 3.445169 2.181075 2.181605 1.095008 11.874706 11.474108 13.707837 14.084372 13.652982 12.402497 10.650659 11.902960 10.643681 10.734553 12.170615 8.891057 9.106081 5.488268 9.613228 9.585296 7.757117 4.354138 4.363272 2.513887 2.515157 0.000000 0.3731133 0.0892275 0.0833954 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= 278 278 278 278 278 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 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= 18915 NPrTT= 96732 LenC2= 14944 LenP2D= 45373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.20D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 273 273 274 274 274 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1108.50842724145 -1108.48565291686 0.022774324591 -1108.83172752522 -0.346074608358 -1108.83410219255 -0.002374667333 -1108.97984178580 -0.145739593252 -1109.01490313392 -0.035061348119 -1109.01770917229 -0.002806038370 -1109.01804123935 -0.000332067063 -1109.01813948201 -0.000098242655 -1109.01820764998 -0.000068167971 -1109.01821371752 -0.000006067541 -1109.01821159988 0.000002117640 -1109.01821440897 -0.000002809089 -1109.01821447411 -0.000000065144 -1109.01821447984 -0.000000005724 -1109.01821448024 -0.000000000404 -1109.01821448021 0.000000000030 -1109.01821448027 -0.000000000063 -1109.01821448 18 1.105169501088e+03 -6.760825902964e+03 2.458335249518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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. 3.77638086e-03 -1.12927383e+00 -1.99953203e+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 8 8 8 7 7 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 1 1 1 1 -0.025036754 -0.024433191 -0.018110689 0.022133285 0.034878906 0.021830301 -0.036249196 -0.003931635 0.014152631 -0.019948444 0.003301563 -0.002127488 0.006538004 -0.000442641 0.070163585 0.004233530 -0.004056319 0.003769089 0.015874575 -0.000142586 0.002945563 0.000772209 0.002398288 0.002650842 -0.003082334 0.000022279 -0.000258301 -0.003664365 0.002343969 -0.008176950 0.023354146 -0.036592418 -0.019033752 -0.008651647 0.019278718 0.004844463 0.021498577 -0.000486935 0.005598579 0.002115783 -0.007497837 0.007783600 -0.001171055 0.015250558 -0.010364440 0.014384321 0.014661783 -0.006876616 -0.004653976 0.006164646 -0.002754419 -0.016323146 0.003146882 -0.005027043 -0.006977105 0.002721385 -0.057538212 0.000965755 0.003187187 0.001375624 0.009079414 -0.005291271 -0.022449966 -0.007860738 -0.005273770 0.018488411 0.003963445 -0.002281982 -0.007861830 -0.001507257 -0.007420041 0.006057523 0.006884384 -0.014022611 -0.000614098 -0.003007936 0.005939195 0.003401724 0.002502797 0.005427998 0.003266705 0.004481851 0.006332982 -0.000442124 0.001891482 -0.002575564 0.005409759 0.002662540 -0.003969644 -0.005556295 0.001171451 -0.002813443 0.005034633 -0.007975257 -0.000741138 -0.000140140 0.002719250 -0.004330590 -0.005490461 -0.001063706 0.004310720 -0.004370263 -0.001941512 -0.007801080 -0.000418955 0.004952092 -0.001605750 0.001725568 -0.004505635 -0.001964407 -0.002132157 0.002413876 0.007422365 0.002490945 0.001397936 -0.004626844 0.002432636 0.005255758 0.004168047 -0.001127092 -0.003097687 0.003823608 -0.003207897 -0.005478716 -0.003106945 -0.000067658 -0.000748781 0.006767256 -0.001820756 -0.002968112 0.004489682 0.003728430 0.002545113 -0.001182487 -0.005741460 -0.000658420 -0.003580642 0.005002287 0.002780203 -0.005866247 -0.000443839 0.070163585 0.012326499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1109.04725949961 -1109.04728352337 -0.000024023759 -1109.04728316140 0.000000361968 -1109.04728368973 -0.000000528325 -1109.04728370292 -0.000000013186 -1109.04728371773 -0.000000014817 -1109.04728371855 -0.000000000814 -1109.04728371861 -0.000000000066 -1109.04728371870 -0.000000000083 -1109.04728372 9 1.103463945900e+03 -6.616285713417e+03 2.387260503553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813529 -18.808095 -18.759239 -14.040015 -14.026574 -10.054767 -10.008432 -9.979775 -9.973394 -9.957273 -9.953241 -9.937964 -9.921098 -9.920899 -9.918210 -9.916120 -9.915431 -9.914979 -9.914955 -9.912075 -9.910319 -9.910196 -9.902853 -9.889365 -9.888474 -1.016032 -0.989072 -0.938083 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57.406242 57.406445 57.406111 57.407791 57.402295 57.393892 57.396213 57.389431 57.390615 57.387653 57.394952 57.380361 57.399573 57.381690 57.382867 80.061012 80.072958 105.845144 105.843975 105.839922 1.103463945900D+03 PT15366.900S 2017-09-15T06:56:24.000+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 O O O N N 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 H H H H -0.270044 -0.247646 -0.280824 -0.385391 0.035889 -0.019941 -0.045251 -0.734466 -0.745224 -0.778602 0.258700 -0.208774 0.567607 -0.510437 -0.509216 0.314966 -0.191668 -0.390626 -0.170848 0.340182 -0.367379 -0.380312 -0.217321 -0.196710 -0.252207 0.244130 0.251001 0.223284 0.221580 0.210888 0.225592 0.220729 0.212769 0.235030 0.218645 0.242994 0.317397 0.277257 0.288493 0.247433 0.239745 0.265787 0.269396 0.265866 0.234285 0.237706 0.235535 0.00000 -10.05477 -10.00843 -9.97978 -9.97339 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13246 0.85922 0.95289 0.91015 1.03439 1.15685 1.20615 0.26149 0.37696 0.41248 1.13251 0.85920 0.97102 0.85990 1.22791 1.02737 1.13000 0.43021 0.23644 0.41855 1.13226 0.85941 0.93893 0.90986 1.11325 1.03699 1.29999 0.31488 0.24156 0.46487 1.15912 0.83118 0.82214 0.70993 1.00928 0.98622 1.12850 0.20950 0.15177 0.37344 1.16047 0.82958 0.95597 0.76102 0.83582 0.87331 0.99044 0.21740 0.20122 0.17281 1.17436 0.81415 0.72603 0.55047 0.85423 0.87622 0.87362 0.01562 0.04156 0.09348 1.17441 0.81411 0.73388 0.57582 0.77050 0.93355 0.86679 0.00143 0.12674 0.03509 1.17425 0.81432 0.72401 0.70196 0.88142 0.91033 0.91251 0.16592 0.21582 0.22029 1.17425 0.81434 0.72339 0.69959 0.91777 0.87716 0.91120 0.24257 0.15286 0.21737 1.17421 0.81431 0.72177 0.71508 0.93141 0.89789 0.89023 0.24868 0.18971 0.18162 1.17452 0.81430 0.80175 0.14165 0.80663 0.86121 0.80193 0.09886 0.08249 0.13227 1.17438 0.81393 0.73864 0.68341 0.86632 0.89069 0.82623 0.02053 0.11012 0.06537 1.17438 0.81395 0.75596 0.38886 0.87385 0.88337 0.83377 -0.19228 -0.13039 0.06142 1.17430 0.81393 0.74498 0.58762 0.89152 0.89965 0.85036 0.12092 0.24431 0.20107 1.17436 0.81404 0.75006 0.58315 0.91876 0.86855 0.83322 0.18082 0.15578 0.15852 1.17446 0.81398 0.77500 0.31075 0.77848 0.86899 0.88349 0.02196 -0.00984 0.03445 1.17441 0.81413 0.75595 0.52420 0.88581 0.88355 0.83666 -0.01141 0.16651 0.16933 1.17436 0.81408 0.75092 0.56886 0.91598 0.86527 0.84253 0.14372 0.11274 0.20375 1.17462 0.81367 0.78472 0.34183 0.79312 0.82292 0.89804 0.21325 0.19122 0.15923 1.17447 0.81403 0.77552 0.31986 0.93395 0.74768 0.84542 -0.02970 -0.02914 0.09830 1.17434 0.81413 0.75083 0.52245 0.90314 0.91002 0.81686 0.19261 0.03026 0.24153 1.17436 0.81411 0.75171 0.54917 0.88695 0.93379 0.80327 0.16120 0.09769 0.21094 1.17443 0.81415 0.75658 0.52387 0.88906 0.91855 0.79237 0.08736 0.05636 0.19141 1.17443 0.81417 0.75780 0.51650 0.89790 0.90878 0.79374 0.14603 -0.03596 0.21900 1.17441 0.81420 0.75422 0.53129 0.87264 0.93649 0.79797 0.04213 0.13676 0.18728 0.51537 0.24669 0.51393 0.24162 0.51065 0.26975 0.51012 0.26914 0.51120 0.28201 0.51024 0.26716 0.51101 0.26737 0.51143 0.27753 0.50920 0.25601 0.51067 0.27015 0.51016 0.25252 0.48989 0.18303 0.49692 0.21299 0.50922 0.20412 0.51173 0.21711 0.51512 0.25104 0.51099 0.22652 0.51278 0.22379 0.51136 0.23069 0.51549 0.25630 0.51541 0.25363 0.51533 0.25369 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 O O O N N 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 H H H H -0.303046 -0.293104 -0.312006 -0.381084 0.001970 -0.019740 -0.032310 -0.720825 -0.730486 -0.764919 0.284393 -0.189612 0.537107 -0.528655 -0.437270 0.348291 -0.199133 -0.392214 -0.192620 0.349612 -0.356158 -0.383188 -0.204134 -0.192379 -0.247378 0.237942 0.244445 0.219603 0.220731 0.206788 0.222596 0.221622 0.211045 0.234787 0.219180 0.237316 0.327081 0.290091 0.286659 0.271160 0.233835 0.262481 0.263424 0.257947 0.228212 0.230960 0.230982 0.00000 9.25764600e-01 -5.23973183e-01 -1.55845793e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3531 -1.3318 -3.9612 4.7960 -128.4394 -138.1464 -159.3778 -2.7967 -6.7689 1.5012 13.5485 3.8415 -17.3899 -2.7967 -6.7689 1.5012 32.8363 94.0327 -76.6201 -47.7232 -10.3134 11.5484 17.6484 73.3028 -20.9995 24.4221 -12888.6617 -2619.9763 -1726.4586 -772.9936 -111.7463 -770.4575 44.6956 277.1796 156.0414 -2647.7275 -2509.4565 -735.1526 -89.2613 47.3433 -351.0589 0 -1109.0472837 6.673E-9 1.188E-5 10.072959,2.8560336,-12.9289926,-2.0792807,-5.0324836,1.1161229 C01 [X(C20H22N2O3)] 0.9257646 -0.5239732 -1.5584579 @ 0.000019203 0.000006643 -0.000041777 -0.000004813 -0.000000060 0.000001407 -0.000027653 -0.000008404 0.000044161 -0.000001468 0.000004907 -0.000013412 0.000001479 -0.000024787 -0.000008217 -0.000004783 -0.000005761 0.000002618 0.000007387 -0.000007196 0.000009131 0.000001817 -0.000003196 0.000003490 0.000000059 0.000003019 0.000003935 0.000001747 -0.000005421 -0.000002439 -0.000018883 -0.000010566 0.000013400 -0.000007920 -0.000012660 0.000027419 -0.000000022 -0.000022422 -0.000009785 -0.000016172 0.000010730 -0.000003034 0.000003137 -0.000002831 -0.000013411 0.000028943 0.000012461 -0.000021978 0.000012189 -0.000000572 -0.000001440 -0.000005880 -0.000006859 -0.000006052 -0.000001063 0.000068010 0.000009418 0.000029610 0.000005669 -0.000040215 -0.000003461 0.000015395 0.000012815 -0.000015047 -0.000009203 -0.000001885 -0.000011754 -0.000005706 0.000008578 -0.000001583 0.000014158 0.000001865 0.000006239 -0.000002927 -0.000003339 0.000002388 -0.000000196 0.000001243 -0.000001579 -0.000002916 -0.000001057 0.000001315 -0.000003252 0.000000686 -0.000000152 0.000000101 0.000001721 0.000000764 -0.000003244 0.000004932 -0.000000523 0.000000185 0.000004160 0.000000010 0.000000165 0.000004591 -0.000000181 -0.000001238 0.000005948 0.000001213 -0.000005847 0.000003488 -0.000000402 -0.000003013 0.000005460 -0.000000819 -0.000005210 0.000003608 0.000003976 -0.000002718 0.000004443 -0.000001838 0.000005762 0.000001501 -0.000000347 0.000004292 -0.000000186 0.000001571 0.000003071 -0.000000894 0.000000908 -0.000001684 -0.000006243 0.000003989 -0.000002036 -0.000006082 -0.000000737 -0.000009057 -0.000000177 0.000000688 0.000004137 -0.000004367 0.000000576 0.000001562 0.000003288 -0.000002333 0.000005337 -0.000000569 0.000000207 0.000003378 0.000003251 316.2255999999998 AuxInfo=1/0/N:8,9,10,25,23,24,17,15,21,22,18,14,19,6,7,13,20,16,12,11,5,4,2,3,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.3,17.3,18.3,20.3,21.1,23.1/rA:47OO1ONN1CCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s1s2s4;s1;s12;s13;s13;s3s14;s15;s16s17;s5s12;s3;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s14;s15;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000176850 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:8,9,10,25,23,24,17,15,21,22,18,14,19,6,7,13,20,16,12,11,5,4,2,3,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.3,17.3,18.3,20.3,21.1,23.1/rA:47OO1ONN1CCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s1s2s4;s1;s12;s13;s13;s3s14;s15;s16s17;s5s12;s3;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s14;s15;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20487.inp" -scrdir="/scratch/" chk=000176850-Freq.chk nprocshared=4 mem=3GB #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 000176850 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 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| 0.000411 0.000061 0.064466 0.025123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.226475e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.5139729699 294 688 294 90 90 IExCor= 1009 DFT=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 0 316.2255999999998 AuxInfo=1/0/N:8,9,10,25,23,24,17,15,21,22,18,14,19,6,7,13,20,16,12,11,5,4,2,3,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.3,17.3,18.3,20.3,21.1,23.1/rA:47OO1ONN1CCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s1s2s4;s1;s12;s13;s13;s3s14;s15;s16s17;s5s12;s3;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s14;s15;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373046 0.000000 5.707307 7.216329 0.000000 2.276736 2.351889 7.542937 0.000000 3.401688 5.032772 5.714642 5.461630 0.000000 4.421143 3.442421 9.964597 2.513487 7.042574 0.000000 3.698764 2.930925 8.858816 1.484448 6.815829 1.565342 0.000000 5.850473 4.488978 11.262305 3.869088 8.507548 1.546648 2.564959 0.000000 4.799414 4.491127 10.398667 3.093326 7.002915 1.545722 2.596807 2.552941 0.000000 4.672778 4.333094 9.365512 2.456123 7.853473 2.616607 1.541060 3.181239 3.141496 0.000000 1.429904 1.259952 6.793423 1.364983 4.576737 3.242253 2.496017 4.558366 3.976380 3.715729 0.000000 1.502908 2.757793 5.047721 3.643213 2.665641 5.542944 4.946177 6.894975 6.022216 6.052594 2.458940 0.000000 2.485639 3.563491 3.756763 4.452225 3.574827 6.595428 5.719791 7.863572 7.207842 6.650248 3.356783 1.523076 0.000000 3.346282 4.889973 2.487705 5.381618 3.676978 7.686843 6.743180 9.023187 8.133381 7.489060 4.474818 2.561013 1.414516 0.000000 3.292709 3.475476 4.229559 4.753590 4.863849 6.740576 5.771505 7.812722 7.617896 6.711080 3.642367 2.523691 1.417218 2.458280 0.000000 4.560826 5.862855 1.413129 6.382010 5.019203 8.743218 7.656996 9.999499 9.289659 8.278566 5.536939 3.846718 2.437349 1.412804 2.820559 0.000000 4.528232 4.763791 3.691289 5.874594 5.936811 7.937665 6.832291 8.938396 8.851688 7.597280 4.901458 3.825895 2.444833 2.831276 1.412258 2.436925 0.000000 5.056324 5.823223 2.390391 6.607317 6.010720 8.866002 7.708117 9.972969 9.622995 8.338832 5.726759 4.350920 2.828559 2.459576 2.451533 1.413272 1.410526 0.000000 2.373856 3.957886 5.256611 4.544222 1.192004 6.277673 5.903660 7.715845 6.447342 6.977443 3.538858 1.473709 2.516865 2.936030 3.764043 4.329751 4.925608 5.162365 0.000000 5.884236 7.740340 1.422064 7.711655 5.602261 10.166514 9.097022 11.546451 10.396092 9.492504 7.115506 5.417875 4.395105 2.996967 5.177104 2.473336 4.880863 3.678276 5.351911 0.000000 5.370973 7.407143 2.486991 6.968610 5.523965 9.442792 8.341096 10.836280 9.554762 8.572899 6.595912 5.267325 4.456225 3.196127 5.345562 3.042497 5.246031 4.233019 5.237247 1.414159 0.000000 7.058355 8.960625 2.402438 8.979524 6.197189 11.397124 10.396607 12.812140 11.548004 10.815519 8.351798 6.481636 5.543378 4.131718 6.365571 3.637997 6.042003 4.787294 6.178859 1.411063 2.462299 0.000000 6.190191 8.389131 3.756276 7.678159 6.042729 10.084146 9.051848 11.516088 9.993848 9.164219 7.458739 6.231356 5.646824 4.422542 6.651014 4.424485 6.641679 5.643773 5.973583 2.434046 1.412661 2.829031 0.000000 7.694433 9.782226 3.702628 9.532122 6.665420 11.925423 10.965684 13.383011 11.905328 11.278938 9.042014 7.284028 6.536438 5.138272 7.492256 4.852398 7.283837 6.068672 6.813788 2.434885 2.833916 1.412238 2.445784 0.000000 7.314529 9.529215 4.234361 8.949196 6.594616 11.321764 10.356077 12.783719 11.182473 10.526344 8.646459 7.177144 6.584844 5.262467 7.620200 5.174483 7.546124 6.432273 6.723405 2.816327 2.456307 2.453251 1.414714 1.414720 0.000000 4.069385 2.811970 9.662769 2.647002 6.423774 1.109068 2.144490 2.157448 2.164836 3.516047 2.884212 4.960725 6.110376 7.288140 6.252397 8.397108 7.528803 8.514109 5.664272 9.937323 9.343286 11.127706 10.053873 11.723526 11.230868 0.000000 3.975803 2.624897 8.825317 2.086048 7.167841 2.163955 1.107454 2.714100 3.518345 2.171646 2.620747 5.009557 5.617771 6.752112 5.401410 7.551474 6.391443 7.405135 6.153613 9.231305 8.595376 10.563841 9.444312 11.256318 10.751580 2.441449 0.000000 5.994468 4.291623 11.165955 4.099156 8.778949 2.206085 2.766420 1.106417 3.523088 3.471242 4.602424 6.914782 7.746103 8.975741 7.498707 9.854736 8.549630 9.675360 7.890388 11.579933 10.955625 12.877964 11.748514 13.550002 13.030441 2.530281 2.451146 0.000000 6.478361 5.073675 12.019560 4.676835 8.824185 2.192010 3.523937 1.105105 2.817443 4.216129 5.235193 7.425619 8.511844 9.700495 8.507321 10.745901 9.697235 10.755882 8.122943 12.293661 11.616208 13.517267 12.270365 14.075025 13.494673 2.474643 3.695459 1.784923 0.000000 6.460243 5.318579 11.766390 4.304670 9.237424 2.209481 2.908290 1.106305 2.809382 2.951734 5.222830 7.632816 8.537221 9.619831 8.500312 10.551331 9.557726 10.534499 8.454161 11.986401 11.177518 13.272374 11.788173 13.780548 13.091775 3.096237 3.182018 1.791832 1.781567 0.000000 5.525899 5.081164 11.198119 4.042609 7.349417 2.188719 3.546933 2.807748 1.105192 4.181450 4.727739 6.607279 7.899936 8.862206 8.330372 10.076738 9.621400 10.429526 6.901952 11.195629 10.401986 12.298117 10.818004 12.644157 11.950339 2.483277 4.336600 3.827891 2.620279 3.157389 0.000000 4.094525 4.298317 9.629244 2.756461 6.080471 2.208131 2.829107 3.524852 1.105803 3.425521 3.563700 5.337187 6.565436 7.378977 7.152308 8.587469 8.400910 9.054887 5.604318 9.535421 8.679903 10.636412 9.055308 10.936901 10.202367 2.538004 3.832474 4.385137 3.832480 3.833714 1.781766 0.000000 5.495366 5.315918 10.913856 3.598528 7.832892 2.208192 2.931725 2.813211 1.106121 2.901245 4.704854 6.828905 7.915518 8.762274 8.310599 9.856666 9.467575 10.187972 7.279816 10.846391 9.899839 12.017683 10.259405 12.305930 11.485024 3.101256 3.901701 3.831175 3.176168 2.616483 1.780902 1.793874 0.000000 4.667209 4.493028 8.774785 2.705498 7.971956 3.563983 2.188426 4.134809 4.165505 1.104323 3.841631 6.006885 6.355980 7.099779 6.327537 7.733922 7.048041 7.721224 7.032961 8.934685 8.009730 10.290677 8.649402 10.784448 10.042654 4.324341 2.491517 4.223335 5.208398 3.926878 5.230771 4.292705 3.952593 0.000000 4.828315 4.925170 9.553642 2.743401 7.779430 2.925283 2.204817 3.655353 2.866161 1.106011 4.105377 6.296266 6.987882 7.698275 7.252203 8.559150 8.172541 8.786686 7.027006 9.516977 8.491640 10.786370 8.921187 11.116422 10.260072 3.876412 3.105841 4.206369 4.553415 3.317550 3.925110 2.995112 2.387378 1.791162 0.000000 5.676615 5.019032 10.370677 3.421799 8.847683 2.853876 2.186481 2.840854 3.459730 1.102488 4.597982 7.005446 7.604632 8.503766 7.549185 9.257390 8.405676 9.223663 7.964463 10.545001 9.636673 11.881516 10.236964 12.361997 11.607214 3.848767 2.535090 3.068166 3.876943 2.313628 4.357134 4.028205 3.052971 1.784705 1.783262 0.000000 2.351733 3.226996 7.353251 1.021347 5.341122 3.126641 2.180765 4.521713 3.255068 2.613438 2.050992 3.849370 4.617052 5.310131 5.133567 6.323212 6.185030 6.719700 4.539179 7.341718 6.457298 8.579889 7.021238 9.002846 8.303632 3.404062 2.965414 4.899233 5.311586 4.794923 4.255370 2.678389 3.584217 2.771298 2.521163 3.686404 0.000000 2.108245 2.225390 5.856418 3.782977 3.206410 5.283209 4.864490 6.512002 5.936362 6.155321 2.443717 1.108542 2.165524 3.422878 2.637672 4.577348 4.031510 4.829971 2.120598 6.375825 6.320651 7.414914 7.324750 8.285156 8.248023 4.536355 4.774195 6.436316 6.956349 7.359968 6.413195 5.396615 6.838409 6.210167 6.521094 7.002046 4.242281 0.000000 3.463972 5.364771 2.754621 5.596407 3.062757 7.881301 7.039469 9.305272 8.124103 7.751337 4.786378 2.785061 2.184548 1.095121 3.452189 2.181990 3.926160 3.450900 2.619273 2.746526 2.809546 3.716175 3.802304 4.513689 4.553003 7.498174 7.208110 9.381705 9.934394 9.881393 8.812855 7.263138 8.742487 7.437805 7.810338 8.810263 5.369552 3.776773 0.000000 3.342245 2.764331 5.324860 4.439466 5.223258 6.125293 5.255252 7.073250 7.151458 6.326235 3.271929 2.708022 2.178544 3.446643 1.095434 3.915915 2.185653 3.447125 4.076572 6.252686 6.347934 7.442400 7.615876 8.545852 8.626701 5.571639 4.746287 6.670747 7.729831 7.821268 7.809785 6.817310 7.887853 6.039702 6.974921 7.066659 5.019488 2.402960 4.352327 0.000000 5.332962 5.154051 4.558977 6.405008 6.924376 8.301158 7.178546 9.149161 9.352264 7.921580 5.469875 4.698562 3.438194 3.926176 2.176021 3.428521 1.094918 2.170472 5.883610 5.818088 6.206516 6.949416 7.610441 8.224265 8.517770 7.901562 6.587551 8.637389 9.920375 9.762463 10.118946 9.010874 9.950692 7.334152 8.608582 8.627140 6.820136 4.724488 5.021001 2.518476 0.000000 6.113940 6.824020 2.570822 7.569231 7.021492 9.833481 8.616479 10.891192 10.619522 9.156352 6.747152 5.444732 3.922176 3.439339 3.452800 2.165210 2.193694 1.093948 6.222157 3.920078 4.610535 4.887820 5.988039 6.202549 6.673904 9.517667 8.269756 10.548143 11.705866 11.416272 11.452677 10.070496 11.143142 8.459296 9.625236 10.009480 7.664405 5.905622 4.338597 4.366289 2.526710 0.000000 4.641958 6.597446 2.747136 6.054406 5.443044 8.554118 7.378389 9.904689 8.737541 7.560525 5.758540 4.731712 3.923048 2.882267 4.718368 2.833527 4.683828 3.856558 4.954561 2.183658 1.094565 3.452460 2.184011 3.928355 3.450266 8.510961 7.608722 9.997167 10.727463 10.214591 9.634214 7.922821 9.049735 6.956147 7.527677 8.609750 5.561350 5.770874 2.728121 5.656955 5.615052 4.338874 0.000000 7.634107 9.381108 2.587699 9.640609 6.580260 12.026881 11.047882 13.420316 12.256188 11.557882 8.896347 6.875064 5.856799 4.494322 6.559656 3.855604 6.124063 4.844733 6.576064 2.165436 3.442777 1.093984 3.922722 2.194557 3.454656 11.682130 11.138182 13.427998 14.103320 13.938847 12.976186 11.364169 12.785842 11.035015 11.595789 12.610810 9.327078 7.711732 4.208069 7.633572 6.960910 4.823754 4.341000 0.000000 6.178032 8.416045 4.649523 7.406142 6.334523 9.750247 8.723037 11.166941 9.551304 8.687860 7.379716 6.473476 6.052065 4.981605 7.067601 5.129383 7.163698 6.290815 6.248638 3.426069 2.170357 3.924580 1.095567 3.440223 2.180610 9.827440 9.208346 11.468891 11.933637 11.350836 10.397443 8.617629 9.715791 8.187474 8.344762 9.745512 6.646531 7.579303 4.360651 7.955395 8.117535 6.688909 2.506683 5.018218 0.000000 8.674432 10.759702 4.572043 10.560541 7.356357 12.924406 12.006118 14.396683 12.867224 12.340926 10.042387 8.193943 7.473650 6.078766 8.430248 5.775320 8.197506 6.958076 7.620816 3.426738 3.929301 2.171866 3.440298 1.095391 2.180828 12.694018 12.305650 14.576937 15.061352 14.810069 13.571357 11.876911 13.282457 11.864933 12.157137 13.428067 10.029056 9.166812 5.431099 9.485078 9.119318 7.028264 5.023721 2.526736 4.348435 0.000000 8.067984 10.347090 5.329029 9.609996 7.241296 11.919178 11.000702 13.392425 11.656460 11.095064 9.401630 8.023526 7.547810 6.263869 8.630665 6.251754 8.607937 7.515405 7.475879 3.911331 3.447138 3.445169 2.181074 2.181605 1.095009 11.874706 11.474107 13.707836 14.084372 13.652981 12.402496 10.650659 11.902960 10.643681 10.734553 12.170615 8.891056 9.106082 5.488268 9.613229 9.585296 7.757117 4.354138 4.363272 2.513887 2.515158 0.000000 C20H22N2O3 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 0 316.2255999999998 AuxInfo=1/0/N:8,9,10,25,23,24,17,15,21,22,18,14,19,6,7,13,20,16,12,11,5,4,2,3,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.3,17.3,18.3,20.3,21.1,23.1/rA:47OO1ONN1CCCCCC3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s1s2s4;s1;s12;s13;s13;s3s14;s15;s16s17;s5s12;s3;s20;s20;s21;s22;s23s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s14;s15;s17;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3731133 0.0892275 0.0833954 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= 18915 NPrTT= 96732 LenC2= 14944 LenP2D= 45373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.20D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 272 273 273 274 274 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1108.57251989331 -1108.48645316755 0.086066725758 -1108.84410643840 -0.357653270851 -1108.74205020046 0.102056237935 -1108.98834669010 -0.246296489639 -1109.04085659010 -0.052509899994 -1109.04559451821 -0.004737928109 -1109.04695276893 -0.001358250724 -1109.04712765586 -0.000174886926 -1109.04713299450 -0.000005338646 -1109.04724356970 -0.000110575195 -1109.04724742219 -0.000003852488 -1109.04724593413 0.000001488058 -1109.04724864342 -0.000002709291 -1109.04724874594 -0.000000102522 -1109.04724874959 -0.000000003650 -1109.04724874977 -0.000000000174 -1109.04724874987 -0.000000000098 -1109.04724874984 0.000000000030 -1109.04724875 19 1.103464052933e+03 -6.616285851703e+03 2.387260577051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 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= 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= 402652416 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= 650000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.42D+02 7.75D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.65D+02 2.41D+00. 141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 8.12D-01 7.29D-02. 141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 4.02D-04 1.70D-03. 97 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 7.06D-08 2.27D-05. 8 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 8.58D-12 2.36D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.10D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 672 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.007 24.347 242.395 -15.505 -16.846 178.389 471.532 55.004 473.985 -38.146 -44.679 314.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7725.400S 2017-09-15T07:29:39.000+02:00 -18.81352 -18.80809 -18.75923 -14.04001 -14.02657 -10.05476 -10.00843 -9.97978 -9.97340 -9.95727 -9.95324 -9.93797 -9.92110 -9.92091 -9.91822 -9.91612 -9.91543 -9.91498 -9.91495 -9.91208 -9.91032 -9.91019 -9.90286 -9.88936 -9.88847 -1.01603 -0.98907 -0.93808 -0.86821 -0.84609 -0.79905 -0.78142 -0.74621 -0.72838 -0.69997 -0.68536 -0.68253 -0.67294 -0.65966 -0.62108 -0.59707 -0.58729 -0.56822 -0.55973 -0.55397 -0.53384 -0.51901 -0.50190 -0.50038 -0.48721 -0.46198 -0.44389 -0.44317 -0.43278 -0.42581 -0.42337 -0.41676 -0.40828 -0.40097 -0.39788 -0.39500 -0.38465 -0.38391 -0.36451 -0.36187 -0.35870 -0.35722 -0.35452 -0.34420 -0.33709 -0.33520 -0.33198 -0.32994 -0.32736 -0.32038 -0.31322 -0.30803 -0.30539 -0.30108 -0.30024 -0.29727 -0.29277 -0.28754 -0.26402 -0.24511 -0.24094 -0.23513 -0.23271 -0.22858 -0.20012 -0.07048 -0.05365 -0.04410 -0.03551 -0.02833 -0.02147 -0.01230 0.05427 0.06032 0.07011 0.07373 0.07737 0.08449 0.08689 0.09349 0.09740 0.10559 0.11045 0.11670 0.12002 0.12060 0.12825 0.12907 0.13145 0.13525 0.14316 0.14377 0.14863 0.14933 0.15160 0.15266 0.15825 0.16217 0.16578 0.17400 0.18970 0.19440 0.19783 0.19988 0.20156 0.20625 0.20659 0.21452 0.22035 0.22420 0.23023 0.23649 0.24859 0.25185 0.25482 0.26265 0.26765 0.26823 0.27089 0.28004 0.28118 0.28778 0.29423 0.29987 0.30573 0.31444 0.31756 0.31951 0.32390 0.32683 0.33630 0.33922 0.34124 0.34729 0.35100 0.35878 0.36038 0.36438 0.36575 0.36730 0.37086 0.37471 0.38411 0.38477 0.38991 0.39321 0.39700 0.40692 0.40995 0.41344 0.41602 0.42160 0.42908 0.43418 0.43688 0.44786 0.45285 0.46366 0.46384 0.47705 0.47756 0.48272 0.48512 0.49040 0.50238 0.51748 0.52268 0.53522 0.55230 0.57281 0.57770 0.59044 0.60130 0.60655 0.61175 0.61638 0.61878 0.62532 0.63298 0.64200 0.64424 0.65520 0.66381 0.68451 0.70608 0.71316 0.74914 0.75510 0.76290 0.77962 0.78379 0.79797 0.82173 0.82554 0.84735 0.86172 0.87993 0.88176 0.89776 0.90829 0.91231 0.92601 0.93686 0.94303 0.94550 0.95151 0.96737 0.98518 0.99581 1.01657 1.02476 1.03358 1.03951 1.04121 1.04750 1.05913 1.07192 1.08593 1.09431 1.09947 1.11262 1.12168 1.13149 1.14752 1.16927 1.17652 1.18413 1.19698 1.22813 1.24280 1.26457 1.28617 1.29023 1.29692 1.32104 1.34007 1.34924 1.39204 1.46517 1.47199 1.47907 1.69417 1.74812 1.80650 22.27456 22.30125 22.36979 22.47669 22.50456 22.51199 22.53186 22.55040 22.56378 22.58762 22.62177 22.62631 22.63264 22.63966 22.64867 22.66357 22.66933 22.69623 22.76048 22.76996 31.47797 31.48884 41.51535 41.53768 41.57262 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 O O O N N 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 H H H H -0.303156 -0.293175 -0.311984 -0.380943 0.001949 -0.019702 -0.032319 -0.720778 -0.730468 -0.764989 0.284476 -0.189457 0.536977 -0.528528 -0.437121 0.348218 -0.199139 -0.392192 -0.192580 0.349554 -0.356015 -0.383189 -0.204209 -0.192355 -0.247435 0.237960 0.244444 0.219570 0.220732 0.206766 0.222590 0.221601 0.211030 0.234802 0.219195 0.237318 0.327061 0.290015 0.286567 0.271058 0.233821 0.262460 0.263381 0.257979 0.228240 0.230954 0.231015 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 O O O N N C C C C C C C C C C C C C C C C C C C C -0.303156 -0.293175 -0.311984 -0.053883 0.001949 0.218258 0.212125 -0.073710 -0.075246 -0.073674 0.284476 0.100558 0.536977 -0.241961 -0.166063 0.348218 0.034682 -0.129731 -0.192580 0.349554 -0.092634 -0.125209 0.024031 0.038599 -0.016420 0.00000 8.92927980e-01 -5.04877348e-01 -1.58396954e+00 3.00007082e+02 2.43467044e+01 2.42395020e+02 -1.55053030e+01 -1.68459447e+01 1.78389454e+02 -12.5613 -2.6506 -0.0004 -0.0004 0.0006 4.9547 8.2190 12.3244 23.8350 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 -8.2648 11.5597 23.7688 28.7170 41.3041 53.4984 58.1548 62.9058 65.5199 94.0244 100.8909 144.9305 178.1768 193.7062 196.1223 217.9256 224.1002 241.6791 247.1743 257.1378 263.2836 284.6364 300.9006 321.8137 336.1595 362.6688 378.8231 396.9937 410.1979 426.6905 451.8764 479.7298 502.4886 544.5835 555.6841 560.5823 563.5796 589.5796 611.9967 621.6930 635.6179 685.3359 691.6395 693.3673 698.7817 733.9527 761.1133 764.2050 808.5558 823.5347 834.8209 861.2096 884.0089 901.4125 902.9544 914.7598 918.2677 919.7073 953.0597 957.6120 968.4381 969.0916 985.2984 986.3299 987.1334 988.5862 996.1082 1019.6727 1023.4506 1038.2513 1077.4537 1087.7760 1132.6664 1141.5646 1144.2119 1158.0073 1167.9994 1172.6671 1177.3263 1185.7920 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