Gaussian 09 GINC-KIMIK2033 CBGUSER 000102690 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 309.6617999999998 0 1 AuxInfo=1/0/N:23,20,21,7,16,17,14,15,18,19,5,6,9,10,8,13,12,22,11,1,4,2,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s2s7;s3s6;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29985.inp" -scrdir="/scratch/" chk=000102690.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 000102690 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 35 16 16 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 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 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 22 8 9 10 11 5 6 8 7 24 25 10 26 27 9 28 29 30 31 32 33 34 35 12 13 36 14 15 16 17 18 37 19 38 20 39 21 40 22 41 22 42 23 43 23 44 45 1.721 1.4342 1.4277 1.4216 1.4212 1.468 1.4611 1.4675 1.5295 1.0978 1.0932 1.5203 1.0983 1.0979 1.5233 1.0976 1.0952 1.0982 1.0955 1.0944 1.0963 1.098 1.0847 1.5165 1.5146 1.1002 1.3825 1.3825 1.3836 1.3835 1.3948 1.0858 1.3949 1.0857 1.3949 1.0858 1.3949 1.0862 1.3949 1.087 1.3949 1.0871 1.3949 1.0861 1.3948 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 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 8 10 5 5 6 4 4 4 7 7 24 4 4 4 10 10 26 5 5 5 9 9 28 2 2 2 4 4 30 2 2 2 7 7 32 3 3 3 6 6 34 3 3 3 12 12 13 11 11 14 11 11 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 1 1 18 20 20 21 2 3 4 4 4 5 5 5 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 11 6 8 8 7 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 4 30 31 30 31 31 7 32 33 32 33 33 6 34 35 34 35 35 12 13 36 13 36 36 14 15 15 16 17 17 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 22 42 42 23 43 43 23 44 44 18 19 19 21 45 45 111.3837 111.5254 110.7889 109.9757 110.882 110.0455 111.279 112.288 109.6193 105.3361 108.0748 110.6786 111.7574 110.1833 109.7864 108.2763 105.9995 110.622 108.8736 110.3495 109.1244 110.195 107.6058 112.8918 108.7503 106.0064 112.0403 109.5081 107.3246 109.9667 108.0396 109.3117 110.2895 111.3498 107.7979 108.7438 108.8166 111.8049 109.1324 110.5767 107.7153 111.3195 110.2612 106.1009 112.9599 107.0798 108.8044 119.1074 119.0952 121.7974 119.1737 119.1842 121.6421 119.1097 121.5951 119.2945 119.0962 122.1229 118.7779 119.1762 121.5286 119.2944 119.1819 122.4943 118.2935 119.9936 119.2069 120.7994 120.0043 119.2056 120.79 120.0016 120.0076 119.9908 119.9985 120.0154 119.9847 120.004 119.997 119.9989 119.9997 120.0011 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 9 8 8 8 11 11 11 10 10 10 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 13 13 36 36 3 3 12 12 36 36 11 11 15 15 11 11 14 14 11 11 17 17 11 11 16 16 12 12 37 37 12 12 38 38 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 9 9 9 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 30 31 7 32 33 6 34 35 12 13 36 7 24 25 7 24 25 10 26 27 10 26 27 2 30 31 2 30 31 9 28 29 9 28 29 9 28 29 3 34 35 3 34 35 3 34 35 2 32 33 2 32 33 2 32 33 14 15 14 15 14 15 16 17 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 23 43 23 43 23 44 23 44 1 19 1 19 1 18 1 18 21 45 21 45 20 45 20 45 60.4853 -64.5098 -179.6312 -57.4444 -177.8646 65.0862 179.9998 -61.2312 57.6218 173.8095 -60.003 57.6542 177.3872 55.6736 -65.6236 54.4535 -67.2601 171.4427 61.7651 -60.9335 -178.5078 -175.8277 61.4738 -56.1005 -58.4842 64.7032 -176.3331 178.6369 -58.1757 60.788 -53.6248 66.2817 -175.8316 69.0714 -171.022 -53.1353 -174.8693 -54.9627 62.924 179.2604 60.6901 -57.6212 -56.9014 -175.4718 66.2169 58.3947 -60.1757 -178.487 54.6775 173.7286 -66.641 -65.0785 53.9727 173.603 176.9746 -63.9742 55.6561 -149.9653 29.9953 85.3497 -94.6897 -34.4119 145.5486 149.9827 -29.9999 -84.7579 95.2595 34.0071 -145.9755 179.9743 0.2831 0.0148 -179.6763 -179.9663 0.6765 -0.0068 -179.364 -179.9881 -0.3387 -0.0061 179.6434 179.9987 -2.0376 0.0166 177.9803 -0.0085 -179.9186 179.6899 -0.2202 -0.0075 -179.8673 179.3713 -0.4884 -0.0055 179.9367 -179.6629 0.2793 -0.0155 179.5589 -178.065 1.5094 -179.9302 -0.0055 -0.0216 179.9031 179.9383 0.0136 -0.2042 179.8711 0.0063 -179.9006 -179.9359 0.1572 0.0043 179.9112 -179.5703 0.3367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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= 17391 NPrTT= 87284 LenC2= 14427 LenP2D= 44859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.51D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00189 0.00232 0.00272 0.00420 0.00556 0.00709 0.00976 0.01105 0.01556 0.01688 0.01752 0.01993 0.02119 0.02130 0.02145 0.02154 0.02159 0.02171 0.02185 0.02192 0.02211 0.02232 0.02235 0.02266 0.02364 0.02491 0.02683 0.03340 0.03506 0.04434 0.04984 0.05038 0.05294 0.05698 0.05822 0.05867 0.06079 0.06271 0.06488 0.07180 0.07600 0.07859 0.08056 0.08806 0.08894 0.09211 0.09892 0.10953 0.11106 0.11214 0.11443 0.12188 0.12902 0.13269 0.15032 0.15177 0.15614 0.15694 0.15914 0.15955 0.15988 0.16000 0.16011 0.16052 0.16652 0.17352 0.17887 0.19768 0.20451 0.21305 0.21551 0.21851 0.21995 0.22139 0.22500 0.23552 0.23635 0.23800 0.24736 0.25080 0.26258 0.26973 0.28221 0.28868 0.29260 0.30341 0.31509 0.32120 0.32612 0.33056 0.33717 0.33807 0.33942 0.33982 0.34035 0.34110 0.34195 0.34248 0.34329 0.34408 0.34562 0.34987 0.35159 0.35222 0.35259 0.35276 0.35291 0.35313 0.35357 0.35448 0.35755 0.36391 0.37124 0.39223 0.39547 0.42302 0.42482 0.42792 0.43038 0.43945 0.44385 0.45429 0.46540 0.47071 0.47674 0.47985 0.48451 0.51083 RFO step: Lambda=-4.43671581D-09. 1 2 3 0.00136997 0.00000102 0.00000000 0.00000062 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.45369 2.75548 2.78960 2.77886 2.79117 2.80667 2.79776 2.79137 2.91728 2.12244 2.08527 2.90251 2.10914 2.09038 2.90999 2.08709 2.09252 2.12940 2.08167 2.08155 2.10614 2.09797 2.09618 2.89394 2.89124 2.10872 2.67898 2.67466 2.67399 2.68023 2.66813 2.07094 2.67160 2.06472 2.67406 2.07473 2.66542 2.07093 2.66106 2.06683 2.65821 2.06719 2.67010 2.07066 2.67730 2.07090 2.07080 1.92261 1.97709 1.99798 1.92408 1.97766 1.91060 1.93451 1.91021 1.90960 1.92515 1.87359 1.93562 1.96810 1.90147 1.90241 1.88640 1.86692 1.91433 1.90419 1.92236 1.90782 1.91927 1.89563 1.95035 1.88877 1.84916 1.94336 1.91315 1.91654 1.92935 1.83822 1.90672 1.96075 1.92241 1.90414 1.85842 1.92668 1.92433 1.91722 1.94376 1.89363 1.86868 1.94307 1.88897 1.98449 1.89251 1.88364 2.09190 2.11336 2.07709 2.10714 2.09557 2.08021 2.11133 2.09301 2.07880 2.10766 2.07530 2.10019 2.10468 2.08655 2.09196 2.10101 2.07869 2.10348 2.07050 2.10915 2.10353 2.07418 2.10746 2.10155 2.09298 2.09417 2.09603 2.09745 2.09322 2.09251 2.07771 2.07989 2.12558 2.09001 2.09663 2.09654 1.06101 -1.08483 -3.13940 -1.00440 -3.12626 1.11375 -3.11609 -1.03582 1.05622 2.90871 -1.19556 0.87187 -3.02429 1.15086 -0.91235 1.00488 -1.10314 3.11682 1.42580 -0.71330 -2.78320 -2.63042 1.51367 -0.55623 -1.06927 1.04520 -3.11382 2.94897 -1.21974 0.90442 -0.95792 1.13134 -3.07264 1.16517 -3.02875 -0.94954 -3.06078 -0.97152 1.10769 3.13394 1.04752 -1.05086 -0.97247 -3.05889 1.12591 1.05069 -1.03574 -3.13411 0.96128 3.00907 -1.14756 -1.12577 0.92203 3.04858 3.07785 -1.15754 0.96902 2.94086 -0.24497 0.78730 -2.39853 -1.30782 1.78953 2.04915 -1.06758 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0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 0.00001 0.00007 0.00005 0.00009 0.00006 0.00009 0.00006 0.00027 0.00028 0.00026 0.00027 0.00025 0.00025 -0.00001 -0.00002 0.00002 0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00007 -0.00001 -0.00003 0.00003 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0.00058 0.00052 0.00054 0.00061 0.00055 0.00057 0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 0.00005 0.00003 0.00003 0.00021 0.00024 0.00019 0.00022 0.00019 0.00022 0.00037 0.00037 0.00034 0.00034 0.00033 0.00033 0.00008 0.00005 0.00005 0.00002 -0.00001 -0.00008 0.00002 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00001 -0.00005 0.00002 -0.00005 -0.00004 0.00002 0.00004 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 3.45368 2.75548 2.78959 2.77885 2.79113 2.80670 2.79776 2.79139 2.91729 2.12244 2.08527 2.90250 2.10913 2.09038 2.90998 2.08710 2.09252 2.12940 2.08167 2.08156 2.10615 2.09796 2.09617 2.89393 2.89125 2.10873 2.67897 2.67465 2.67397 2.68023 2.66812 2.07094 2.67159 2.06472 2.67406 2.07472 2.66542 2.07093 2.66106 2.06684 2.65820 2.06719 2.67009 2.07066 2.67729 2.07090 2.07080 1.92263 1.97710 1.99792 1.92407 1.97762 1.91063 1.93448 1.91020 1.90961 1.92516 1.87358 1.93562 1.96806 1.90148 1.90239 1.88645 1.86693 1.91431 1.90419 1.92238 1.90782 1.91928 1.89563 1.95037 1.88878 1.84916 1.94335 1.91314 1.91654 1.92934 1.83821 1.90674 1.96073 1.92242 1.90414 1.85842 1.92671 1.92429 1.91726 1.94377 1.89359 1.86865 1.94311 1.88896 1.98447 1.89250 1.88367 2.09193 2.11333 2.07709 2.10715 2.09557 2.08021 2.11132 2.09300 2.07880 2.10767 2.07532 2.10018 2.10468 2.08655 2.09196 2.10102 2.07868 2.10349 2.07050 2.10915 2.10352 2.07417 2.10746 2.10155 2.09298 2.09417 2.09602 2.09745 2.09323 2.09251 2.07771 2.07990 2.12557 2.09000 2.09663 2.09655 1.06098 -1.08486 -3.13944 -1.00442 -3.12625 1.11374 -3.11508 -1.03476 1.05723 2.90919 -1.19510 0.87237 -3.02445 1.15070 -0.91249 1.00484 -1.10320 3.11680 1.42582 -0.71322 -2.78311 -2.63050 1.51364 -0.55625 -1.06919 1.04530 -3.11374 2.94918 -1.21952 0.90463 -0.95794 1.13131 -3.07267 1.16514 -3.02880 -0.94959 -3.06081 -0.97156 1.10765 3.13459 1.04810 -1.05025 -0.97189 -3.05838 1.12645 1.05130 -1.03519 -3.13354 0.96131 3.00908 -1.14754 -1.12573 0.92205 3.04861 3.07790 -1.15751 0.96905 2.94108 -0.24472 0.78749 -2.39831 -1.30763 1.78975 2.04951 -1.06721 -2.12126 1.04520 -0.02114 -3.13787 3.09335 -0.05938 -0.00496 3.12550 -3.10011 0.04949 -0.00236 -3.13594 -3.12547 0.01649 -0.00853 3.13343 3.12090 -0.01767 0.00379 -3.13478 0.00623 -3.14002 -3.12431 0.01263 0.00815 -3.13564 -3.14156 -0.00217 0.00659 -3.13798 -3.13537 0.00325 0.00288 3.14093 3.14140 -0.00373 3.13892 -0.00023 0.00197 -3.13718 3.13715 -0.00688 -0.00225 3.13690 0.00016 3.14146 -3.13846 0.00285 -0.00487 3.13702 3.14026 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.007007 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.639926e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 22 8 9 10 11 5 6 8 7 24 25 10 26 27 9 28 29 30 31 32 33 34 35 12 13 36 14 15 16 17 18 37 19 38 20 39 21 40 22 41 22 42 23 43 23 44 45 1.8276 1.4581 1.4762 1.4705 1.477 1.4852 1.4805 1.4771 1.5438 1.1231 1.1035 1.5359 1.1161 1.1062 1.5399 1.1044 1.1073 1.1268 1.1016 1.1015 1.1145 1.1102 1.1092 1.5314 1.53 1.1159 1.4177 1.4154 1.415 1.4183 1.4119 1.0959 1.4137 1.0926 1.4151 1.0979 1.4105 1.0959 1.4082 1.0937 1.4067 1.0939 1.413 1.0957 1.4168 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 10 5 5 6 4 4 4 7 7 24 4 4 4 10 10 26 5 5 5 9 9 28 2 2 2 4 4 30 2 2 2 7 7 32 3 3 3 6 6 34 3 3 3 12 12 13 11 11 14 11 11 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 1 1 18 20 20 21 2 3 4 4 4 5 5 5 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 11 6 8 8 7 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 4 30 31 30 31 31 7 32 33 32 33 33 6 34 35 34 35 35 12 13 36 13 36 36 14 15 15 16 17 17 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 22 42 42 23 43 43 23 44 44 18 19 19 21 45 45 110.1573 113.2789 114.4759 110.2418 113.3114 109.4695 110.8393 109.4469 109.4121 110.303 107.3488 110.903 112.7637 108.9464 109.0001 108.0828 106.9665 109.6829 109.1023 110.1433 109.3099 109.9659 108.6119 111.7467 108.2188 105.9492 111.3461 109.6157 109.8094 110.5436 105.322 109.2472 112.3424 110.1458 109.0991 106.4796 110.3905 110.2562 109.8488 111.3692 108.4973 107.0678 111.3294 108.2299 113.7032 108.4326 107.9249 119.8571 121.0869 119.0084 120.7303 120.0675 119.1872 120.9702 119.9207 119.1062 120.7603 118.906 120.3321 120.589 119.5504 119.8606 120.3792 119.1001 120.5205 118.6308 120.8454 120.5233 118.8416 120.7484 120.4099 119.9189 119.9873 120.0936 120.1751 119.9328 119.8918 119.0442 119.1692 121.7865 119.7487 120.1282 120.1231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 9 8 8 8 11 11 11 10 10 10 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 13 13 36 36 3 3 12 12 36 36 11 11 15 15 11 11 14 14 11 11 17 17 11 11 16 16 12 12 37 37 12 12 38 38 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 9 9 9 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 4 30 31 7 32 33 6 34 35 12 13 36 7 24 25 7 24 25 10 26 27 10 26 27 2 30 31 2 30 31 9 28 29 9 28 29 9 28 29 3 34 35 3 34 35 3 34 35 2 32 33 2 32 33 2 32 33 14 15 14 15 14 15 16 17 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 23 43 23 43 23 44 23 44 1 19 1 19 1 18 1 18 21 45 21 45 20 45 20 60.7913 -62.1561 -179.8746 -57.5477 -179.1214 63.813 -178.5386 -59.3481 60.5168 166.6568 -68.5005 49.9544 -173.2792 65.9397 -52.274 57.5757 -63.2055 178.5808 81.6922 -40.8694 -159.4657 -150.7117 86.7267 -31.8697 -61.2646 59.8858 -178.4087 168.9635 -69.886 51.8195 -54.885 64.8209 -176.049 66.7593 -173.5347 -54.4047 -175.3699 -55.6639 63.4661 179.5615 60.0184 -60.2097 -55.7186 -175.2618 64.5102 60.1999 -59.3433 -179.5714 55.0772 172.4071 -65.7502 -64.5017 52.8283 174.671 176.348 -66.322 55.5207 168.499 -14.0356 45.1089 -137.4257 -74.9326 102.5328 117.4075 -61.1678 -121.5586 59.8661 -1.2305 -179.8058 177.2313 -3.4055 -0.2867 179.0765 -177.6226 2.8403 -0.1361 -179.6732 -179.0752 0.9464 -0.4875 179.5341 178.8137 -1.0125 0.2165 -179.6098 0.3614 -179.9092 -179.0069 0.7225 0.47 -179.657 -179.9995 -0.1265 0.3767 -179.7926 -179.645 0.1857 0.1646 179.962 179.9884 -0.2143 179.845 -0.0154 0.1147 -179.7457 179.7441 -0.3957 -0.1293 179.7309 0.0091 179.9939 -179.8214 0.1634 -0.2781 179.737 179.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.6617999999998 AuxInfo=1/0/N:23,20,21,7,16,17,14,15,18,19,5,6,9,10,8,13,12,22,11,1,4,2,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s2s7;s3s6;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.530621 0.000000 6.651520 6.056804 0.000000 10.269706 2.418245 3.684640 0.000000 10.791949 2.851072 4.189421 1.467988 0.000000 8.862374 3.701204 2.391911 1.461134 2.410909 0.000000 12.291578 2.417471 5.662242 2.456310 1.529470 3.762448 0.000000 11.163976 1.434188 4.802315 1.467515 2.404266 2.411870 2.807213 0.000000 13.021592 1.427716 6.436327 2.864072 2.510162 4.209025 1.523312 2.363988 0.000000 8.045120 4.868898 1.421575 2.452582 2.899163 1.520323 4.310386 3.761541 5.170754 0.000000 6.002157 7.215334 1.421207 4.800905 5.091380 3.679668 6.506551 6.057372 7.482263 2.350170 0.000000 4.485648 8.472441 2.426275 6.088805 6.480556 4.812904 7.937909 7.219008 8.825056 3.698665 1.516510 0.000000 6.739628 7.467807 2.409267 5.094018 4.939135 4.206040 6.290245 6.439381 7.444516 2.824249 1.514564 2.526984 0.000000 3.999968 9.581727 3.647185 7.196330 7.585723 6.000034 8.982036 8.381150 9.947544 4.779310 2.500193 1.382526 3.295199 0.000000 4.000075 8.666010 2.785923 6.376147 6.824069 4.972010 8.338958 7.315566 9.060136 4.196664 2.499992 1.382472 3.377221 2.415948 0.000000 7.164010 8.339280 3.635233 6.026367 5.744062 5.330414 6.926866 7.447194 8.225241 3.861623 2.500225 3.291288 1.383572 3.534919 4.370079 0.000000 7.332652 7.152836 2.763513 4.902432 4.506111 4.066450 5.878409 6.131243 6.968028 3.016007 2.500339 3.383914 1.383549 4.381525 3.765576 2.415977 0.000000 2.703387 10.764859 4.774394 8.403670 8.846758 7.126538 10.277609 9.505933 11.181644 6.023295 3.781937 2.394375 4.534319 1.394792 2.789859 4.759017 5.469816 0.000000 2.703325 9.958480 4.153736 7.712907 8.203023 6.285464 9.720615 8.581106 10.400049 5.572225 3.781753 2.394220 4.594292 2.789581 1.394859 5.408399 4.990087 2.416028 0.000000 8.119093 8.882283 4.758174 6.702712 6.125841 6.178585 7.167258 8.111424 8.548266 4.807323 3.782012 4.531674 2.396152 4.762309 5.457732 1.394863 2.789675 5.861063 6.438977 0.000000 8.268148 7.779295 4.130726 5.713596 4.983861 5.128263 6.160082 6.923080 7.346753 4.158812 3.782128 4.599354 2.396203 5.420438 4.986800 2.789786 1.394862 6.451479 6.091750 2.415981 0.000000 1.720974 10.934525 4.977022 8.629779 9.118048 7.248530 10.608329 9.594745 11.385673 6.354869 4.281184 2.764674 5.068008 2.415852 2.416073 5.570099 5.724541 1.394883 1.394921 6.613820 6.744297 0.000000 8.627789 8.624537 4.956246 6.564369 5.783493 6.092469 6.808295 7.875911 8.138411 4.929755 4.281404 5.069198 2.766841 5.578734 5.715938 2.416039 2.415921 6.621066 6.737166 1.394916 1.394824 7.139470 0.000000 10.701394 3.312237 4.304935 2.128354 1.097811 2.650400 2.161486 2.732051 2.824171 3.245080 5.261501 6.543778 4.996048 7.745307 6.703539 5.921416 4.278146 8.935881 8.049683 6.204350 4.662103 9.069400 5.641844 0.000000 10.432436 3.810156 3.921012 2.137109 1.093163 2.741204 2.102067 3.371577 3.418270 2.610682 4.548933 6.013352 4.203417 7.014549 6.534131 4.837140 3.887835 8.328702 7.928322 5.152766 4.274382 8.728974 4.897729 1.773377 0.000000 8.761146 4.044622 2.622645 2.128603 2.696754 1.098322 4.094202 2.702441 4.407563 2.155968 3.959127 4.930290 4.345352 6.233798 4.823946 5.596808 3.894615 7.261997 6.094741 6.341718 4.905341 7.202742 6.048694 2.466184 3.144535 0.000000 8.636793 3.975583 2.610948 2.108830 3.368517 1.097869 4.561215 2.636212 4.790012 2.136250 3.941811 4.864325 4.796426 5.996247 4.942621 5.926179 4.838825 7.025749 6.150961 6.923588 6.019315 7.092332 6.963673 3.660798 3.744019 1.753951 0.000000 12.496575 2.705978 5.874839 2.743966 2.151766 4.097635 1.097603 3.236425 2.149597 4.460392 6.605681 8.078768 6.453760 9.006222 8.629175 6.941882 6.262012 10.341334 10.014674 7.231840 6.582221 10.795135 7.061750 3.057163 2.378572 4.669381 4.783604 0.000000 12.793606 3.364354 6.260442 3.406736 2.168809 4.568454 1.095197 3.790784 2.161436 4.952617 6.987470 8.428543 6.540213 9.461136 8.839090 7.075213 5.997432 10.764906 10.222518 7.100972 6.028034 11.107530 6.600288 2.458292 2.453137 4.759280 5.469335 1.769569 0.000000 11.148513 2.067741 4.983455 2.137580 2.721990 2.682616 3.238009 1.098216 2.642854 4.118501 6.302975 7.368506 6.613472 8.622206 7.281679 7.724910 6.102793 9.678627 8.506175 8.325029 6.846758 9.627171 7.931489 2.592073 3.758078 2.506354 2.979477 3.935421 4.031070 0.000000 11.003342 2.030614 4.921882 2.104126 3.356273 2.663828 3.790820 1.095468 3.281638 4.044174 6.217117 7.258213 6.835855 8.375318 7.315277 7.870538 6.676504 9.433057 8.505780 8.678789 7.612758 9.491276 8.563081 3.735045 4.209746 3.067949 2.414443 4.029864 4.822390 1.767098 0.000000 14.063083 2.050343 7.449132 3.839334 3.461947 5.238029 2.162055 3.299385 1.094432 6.140926 8.447284 9.823318 8.375864 10.904299 10.111567 9.066052 7.931842 12.163975 11.458702 9.328633 8.230904 12.416207 8.933171 3.831761 4.238904 5.493209 5.768903 2.448563 2.527221 3.630812 4.073443 0.000000 13.079194 2.067733 6.631243 3.299887 2.826611 4.427517 2.176775 2.653427 1.096308 5.485465 7.735425 9.007765 7.635957 10.210145 9.098501 8.509750 6.979024 11.391954 10.407291 8.771843 7.296509 11.480829 8.207162 2.701296 3.807390 4.350618 5.053268 3.070872 2.491440 2.457161 3.617868 1.770072 0.000000 8.313848 4.984428 2.057521 2.701481 3.292824 2.147379 4.477467 4.037170 5.388890 1.098003 2.604333 3.966477 3.224461 4.808113 4.705776 3.964667 3.763686 6.106172 6.025871 4.998614 4.840902 6.624386 5.370705 3.921018 2.896305 3.058289 2.456734 4.355472 5.194692 4.636960 4.185224 6.253330 5.897745 0.000000 8.479126 5.026859 2.083967 2.693972 2.543857 2.155708 3.943541 4.083119 5.022838 1.084680 2.615253 4.058812 2.452487 5.103585 4.615922 3.384059 2.390260 6.391000 6.008734 4.078132 3.300588 6.773060 4.043823 2.802448 1.957739 2.533952 3.046026 4.161697 4.375853 4.363751 4.608504 5.965989 5.290241 1.762653 0.000000 6.411839 7.237752 2.024273 4.875102 5.262699 3.930703 6.553992 6.180491 7.574206 2.534483 1.100247 2.119070 2.139798 2.603866 3.312162 2.632164 3.331731 3.966472 4.463495 3.996219 4.488038 4.722775 4.751538 5.645435 4.652371 4.472080 4.085626 6.469450 7.096223 6.605086 6.264188 8.467773 7.975143 2.295801 2.897456 0.000000 4.849587 9.662686 4.007207 7.291427 7.625859 6.243378 8.929604 8.562515 9.991146 4.896047 2.718688 2.159426 3.342070 1.085756 3.404490 3.204325 4.616129 2.146231 3.875270 4.437069 5.543305 3.394988 5.469725 7.907783 6.948552 6.624315 6.288630 8.835921 9.388270 8.917392 8.582585 10.888199 10.350423 4.721795 5.145452 2.434845 0.000000 4.844001 7.985064 2.498621 5.784090 6.220610 4.356157 7.747320 6.606763 8.361193 3.839343 2.727573 2.164778 3.487765 3.407892 1.085720 4.696868 3.514339 3.875365 2.140691 5.687966 4.758415 3.391532 5.713471 5.980768 6.064649 4.019689 4.373267 8.148280 8.244066 6.452143 6.647027 9.435896 8.306009 4.548458 4.254272 3.672289 4.314414 0.000000 7.005440 8.793431 4.001467 6.481827 6.356265 5.790360 7.489782 7.917212 8.787145 4.272484 2.718802 3.334410 2.159749 3.196875 4.602796 1.085835 3.404667 4.425551 5.527362 2.146357 3.875551 5.454512 3.395214 6.670293 5.441288 6.201101 6.245355 7.367519 7.719104 8.304040 8.234882 9.593444 9.171958 4.120255 3.989048 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-16.3531 4.9459 11.4071 -5.8207 15.0037 5.4205 -126.2057 81.3767 13.0435 -26.7858 116.0948 -7.3632 -9.4646 19.4135 -4.7374 3.5236 -13470.9654 -2789.3488 -635.7870 -83.3601 396.1526 311.6821 -35.0192 69.3612 -24.5121 -2854.1697 -2171.4378 -581.7737 88.9658 38.2581 68.8502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6617999999998 AuxInfo=1/0/N:23,20,21,7,16,17,14,15,18,19,5,6,9,10,8,13,12,22,11,1,4,2,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s2s7;s3s6;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.406618 0.000000 6.776327 6.056296 0.000000 10.331815 2.429836 3.736120 0.000000 11.179365 2.892856 4.469667 1.485228 0.000000 8.894072 3.751626 2.408927 1.480508 2.493963 0.000000 12.598202 2.479086 5.845978 2.473360 1.543757 3.828597 0.000000 11.066589 1.458137 4.831004 1.477130 2.430206 2.470761 2.860121 0.000000 13.183015 1.476195 6.592620 2.875399 2.521082 4.299165 1.539902 2.405995 0.000000 8.206070 4.819323 1.470508 2.484686 3.211780 1.535940 4.472117 3.757971 5.283963 0.000000 6.174307 7.246787 1.477023 4.938954 5.553622 3.768993 6.836398 6.133644 7.740281 2.461859 0.000000 4.643869 8.395901 2.419619 6.132579 6.847845 4.803819 8.200443 7.172902 8.994198 3.755582 1.531405 0.000000 6.949641 7.762194 2.483213 5.388152 5.607143 4.405922 6.849916 6.751833 7.983633 3.046510 1.529977 2.563163 0.000000 4.108719 9.713705 3.747018 7.431958 8.058625 6.153099 9.378737 8.533618 10.266643 4.986607 2.552758 1.417657 3.029542 0.000000 4.112130 8.354765 2.721958 6.223131 7.096008 4.793389 8.496367 7.029095 9.082270 4.142706 2.566474 1.415368 3.769779 2.441123 0.000000 7.938137 8.074288 3.563528 5.840819 5.928949 5.147818 6.942444 7.269400 8.202943 3.680496 2.560399 3.668809 1.415013 3.845921 4.980291 0.000000 7.039933 8.267702 3.080109 5.848720 5.844214 4.814326 7.185445 7.186204 8.338063 3.754439 2.554774 3.146847 1.418317 3.522500 4.123058 2.443626 0.000000 2.796785 10.831182 4.873103 8.591819 9.286915 7.242624 10.645932 9.591977 11.456006 6.211258 3.858748 2.462370 4.398510 1.411912 2.830718 5.226347 4.686116 0.000000 2.797296 9.623487 4.130595 7.563183 8.458528 6.120624 9.872027 8.272633 10.400607 5.551966 3.867750 2.459418 4.939825 2.826014 1.413748 6.115393 5.152088 2.459365 0.000000 8.877040 8.847791 4.747261 6.664753 6.456920 6.113478 7.369766 8.135400 8.759729 4.757565 3.863348 4.859429 2.458151 4.853069 6.171629 1.415053 2.826854 6.146240 7.239092 0.000000 8.081922 9.017299 4.388547 6.663889 6.371318 5.827179 7.592110 8.053266 8.879063 4.807599 3.854214 4.474059 2.454480 4.599042 5.497927 2.821742 1.410480 5.692624 6.441638 2.447500 0.000000 1.827613 10.767636 5.000389 8.624940 9.439244 7.204652 10.842950 9.453700 11.492808 6.421958 4.346834 2.816257 5.169893 2.425245 2.428169 6.193932 5.366970 1.408175 1.406663 7.206578 6.506923 0.000000 8.943178 9.293686 5.083087 7.041934 6.665511 6.412948 7.684560 8.498189 9.084665 5.238239 4.369710 5.187826 2.839884 5.172129 6.389530 2.448126 2.450625 6.351558 7.381038 1.412955 1.416764 7.344858 0.000000 11.309982 3.332789 4.814100 2.157367 1.123148 2.829321 2.190247 2.729662 2.818679 3.788491 6.004737 7.172307 6.025447 8.407375 7.294241 6.515964 6.017685 9.566523 8.595892 6.975334 6.503755 9.626538 6.970642 0.000000 10.827421 3.884172 4.114634 2.124821 1.103478 2.695126 2.187014 3.387275 3.484853 2.882031 4.988703 6.363968 4.798906 7.465836 6.808042 5.006386 5.017047 8.752886 8.194238 5.418760 5.420951 9.049103 5.615792 1.793950 0.000000 8.803927 4.326657 2.606083 2.171713 2.678006 1.116108 4.166905 2.995752 4.654072 2.172795 4.013965 4.900390 4.478663 6.235876 4.799617 5.392003 4.548861 7.261065 6.061060 6.226951 5.503895 7.162921 6.277240 2.574987 2.832658 0.000000 8.537305 3.894640 2.625629 2.116371 3.405558 1.106183 4.582950 2.530018 4.755040 2.153481 4.007132 4.792454 4.957514 6.192688 4.514615 5.782808 5.448108 7.148084 5.744881 6.883818 6.597216 6.934915 7.242711 3.684928 3.756455 1.786027 0.000000 12.638010 2.761946 5.890240 2.750925 2.172306 4.093007 1.104443 3.287701 2.171608 4.436660 6.715673 8.146224 6.728479 9.259101 8.557705 6.631916 7.251144 10.566977 9.954815 7.078609 7.655643 10.854988 7.578890 3.098341 2.485381 4.652968 4.811309 0.000000 13.302683 3.435073 6.559276 3.435563 2.187849 4.664640 1.107316 3.847995 2.182186 5.235320 7.491062 8.874551 7.306943 9.998466 9.234814 7.334498 7.497350 11.286889 10.611138 7.562923 7.714149 11.539694 7.750282 2.490665 2.552897 4.819955 5.508994 1.796267 0.000000 11.248972 2.103167 5.207944 2.159490 2.709495 2.843468 3.255630 1.126829 2.656846 4.312936 6.607750 7.543504 7.178965 8.929045 7.278650 7.830946 7.411565 9.925268 8.459638 8.634703 8.247821 9.694654 8.828163 2.523333 3.725155 2.953440 2.902716 3.963999 4.040077 0.000000 10.632402 2.054840 4.779344 2.118462 3.388617 2.664538 3.852018 1.101571 3.335942 3.869429 6.062625 6.966310 6.906406 8.340399 6.694639 7.475855 7.459425 9.314987 7.865856 8.485431 8.463332 9.083495 8.939055 3.738057 4.222948 3.345696 2.263262 4.091994 4.888892 1.823328 0.000000 14.163555 2.061995 7.558718 3.850666 3.497153 5.310036 2.207766 3.325961 1.101511 6.200481 8.643134 9.935094 8.865230 11.183427 10.061488 8.966708 9.281214 12.395274 11.386910 9.480311 9.771444 12.464184 9.871221 3.853725 4.352443 5.733075 5.722984 2.498284 2.594196 3.637161 4.107261 0.000000 13.374802 2.122737 6.907738 3.307510 2.816037 4.558533 2.189898 2.685824 1.114523 5.722115 8.152479 9.326733 8.377077 10.630865 9.313868 8.728066 8.564566 11.771498 10.588148 9.246337 9.084328 11.729042 9.417492 2.652032 3.835522 4.666121 4.998711 3.097160 2.498719 2.444104 3.664871 1.805235 0.000000 8.434941 4.761485 2.128978 2.742068 3.665485 2.179360 4.647728 3.889507 5.389239 1.110197 2.728157 4.023740 3.474914 5.172489 4.470359 3.815680 4.474349 6.401560 5.846813 4.996354 5.509719 6.661317 5.734792 4.448241 3.407894 3.095470 2.483352 4.371970 5.513040 4.672132 3.821844 6.182933 6.003941 0.000000 8.751891 5.106454 2.126570 2.766419 2.960597 2.197988 4.187169 4.210279 5.272820 1.109248 2.734811 4.174942 2.713402 5.238094 4.803598 3.121764 3.305302 6.553202 6.208616 3.967647 4.106092 6.939977 4.394925 3.566548 2.276847 2.559014 3.091842 4.129194 4.769752 4.720406 4.560962 6.158481 5.715565 1.801213 0.000000 6.581785 7.160920 2.111401 5.015476 5.745584 4.036889 6.862803 6.181089 7.744805 2.626904 1.115889 2.161265 2.153355 2.943426 3.159945 2.601194 3.452175 4.230528 4.387177 4.014476 4.607673 4.792012 4.834379 6.371115 5.207904 4.548483 4.192682 6.573833 7.589028 6.821236 6.019621 8.558806 8.292540 2.413689 2.968061 0.000000 4.964613 9.975499 4.149127 7.673693 8.171288 6.511386 9.418389 8.886166 10.430068 5.189823 2.753609 2.181881 2.753964 1.095893 3.436775 3.217823 3.344802 2.167899 3.921798 4.082407 4.182830 3.416733 4.500243 8.590818 7.462367 6.638188 6.694903 9.219590 9.974081 9.343854 8.775190 11.303751 10.853474 5.318661 5.243287 2.989303 0.000000 4.977236 7.459571 2.309015 5.419520 6.376175 3.976333 7.774169 6.096777 8.235271 3.619137 2.757731 2.166115 4.052120 3.427199 1.092601 5.291199 4.390113 3.923265 2.180047 6.507103 5.791729 3.423847 6.718854 6.525329 6.230000 3.973985 3.572945 7.907367 8.551934 6.294044 5.731834 9.227063 8.420316 4.010407 4.425165 3.339319 4.334588 0.000000 8.153266 7.946084 3.799056 5.861192 6.105035 5.277984 6.981775 7.238894 8.185598 3.754481 2.761929 3.901851 2.177158 4.080192 5.196699 1.097897 3.438496 5.447772 6.334798 2.180547 3.919627 6.415555 3.442128 6.837533 5.256169 5.732131 5.811872 6.520513 7.469124 7.933577 7.348481 8.873241 8.826912 3.561755 3.353875 2.332435 3.451013 5.489886 0.000000 6.517854 8.287847 2.944553 5.870598 5.955579 4.679616 7.403660 7.085113 8.422018 3.875409 2.742514 2.973213 2.173576 3.514640 3.614712 3.432994 1.095887 4.482695 4.556581 3.922709 2.181835 4.908482 3.446982 5.969556 5.272181 4.233614 5.198747 7.599509 7.750240 7.178218 7.313037 9.427816 8.535516 4.724348 3.647823 3.811095 3.652050 3.816126 4.338305 0.000000 2.925356 11.833784 5.864160 9.577819 10.221868 8.257391 11.559623 10.621360 12.428130 7.155577 4.736234 3.456019 5.067610 2.184779 3.924418 5.714506 5.312184 1.093722 3.447518 6.483866 6.132329 2.177988 6.673382 10.520641 9.627242 8.277977 8.202903 11.441527 12.168242 10.974641 10.359324 13.352416 12.765700 7.310650 7.415019 5.029564 2.505861 5.016978 5.923377 5.209325 0.000000 2.924836 9.818970 4.752443 7.898764 8.861879 6.458017 10.275817 8.437169 10.664169 6.124780 4.750156 3.453007 5.884158 3.919886 2.185563 7.105345 6.027354 3.447145 1.093908 8.240320 7.326371 2.175573 8.338341 8.919295 8.716397 6.347470 5.944206 10.427702 11.042915 8.535174 7.958672 11.659401 10.781237 6.438537 6.872261 5.262361 5.015629 2.524808 7.319033 5.322067 4.345700 0.000000 9.716745 9.294544 5.645465 7.255704 6.992143 6.866497 7.721793 8.722550 9.153807 5.497086 4.739198 5.762652 3.448757 5.670565 7.109068 2.180135 3.922597 6.941920 8.167222 1.095748 3.442137 8.073388 2.179387 7.599967 5.938850 7.075442 7.649480 7.308728 7.865088 9.296799 9.088360 9.776764 9.719568 5.580946 4.678637 4.692156 4.803766 7.453633 2.509355 5.018442 7.189168 9.187679 0.000000 8.396430 9.583211 5.107700 7.257947 6.854301 6.412994 8.098179 8.589980 9.359008 5.577508 4.729106 5.181738 3.446228 5.283224 6.051131 3.917616 2.175538 6.218915 6.882486 3.440283 1.095875 6.940560 2.180751 6.819806 5.945080 5.919523 7.191075 8.280380 8.124091 8.654219 9.055816 10.276390 9.447493 6.385357 4.889328 5.579882 4.956221 6.322780 5.015499 2.513855 6.619894 7.693778 4.347755 0.000000 9.822505 10.040350 6.143830 7.865316 7.333915 7.337369 8.251594 9.318955 9.702732 6.226844 5.465522 6.250375 3.935701 6.150467 7.442986 3.442347 3.443243 7.261666 8.389246 2.179817 2.183194 8.290758 1.095820 7.594320 6.257911 7.155270 8.218628 8.154201 8.185383 9.616100 9.832597 10.444213 10.009635 6.726757 5.315701 5.908992 5.425670 7.780360 4.348599 4.353149 7.489426 9.342855 2.512412 2.512858 0.000000 0.3331983 0.0960801 0.0778587 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= 260 261 261 262 263 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 87284 LenC2= 14202 LenP2D= 43797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.93D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1400.71431984330 -1400.82520104965 -0.110881206356 -1401.04796300832 -0.222761958674 -1401.05164697562 -0.003683967295 -1401.07063832785 -0.018991352228 -1401.07161469701 -0.000976369157 -1401.07166727725 -0.000052580242 -1401.07167872099 -0.000011443740 -1401.07149031056 0.000188410427 -1401.07149064045 -0.000000329894 -1401.07149074090 -0.000000100449 -1401.07149111618 -0.000000375280 -1401.07149113274 -0.000000016556 -1401.07149113369 -0.000000000947 -1401.07149113394 -0.000000000250 -1401.07149113387 0.000000000062 -1401.07149113 16 1.396736304594e+03 -7.214993473610e+03 2.452050978236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.29400425e-01 1.30908531e+00 -2.75637282e-01 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 17 8 8 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 0.043064005 -0.015696885 -0.009562307 -0.005408243 -0.021042857 0.013946219 0.007188807 -0.024249312 -0.025901263 0.000493212 0.003162744 0.005420097 -0.013535927 0.010747027 0.009545401 0.007167913 -0.007667886 0.006110691 -0.002797927 0.001627731 -0.000073641 0.001879033 -0.010056498 0.010576843 -0.007456295 0.016602440 -0.000746401 -0.016596725 -0.010452026 0.010579672 0.008629451 0.005114349 0.014561654 -0.038481361 0.008194080 0.002407274 0.009850647 -0.023586312 0.009810616 0.011766946 0.000722175 0.007616732 0.005642577 -0.007974020 -0.015950918 0.002830394 0.012547139 0.008737824 -0.003688829 0.007394450 -0.021648964 0.010355253 0.004855108 0.011113601 0.001019451 -0.006925928 -0.012467409 0.004227044 0.010160893 0.007597975 -0.004022875 0.002304463 -0.009965171 -0.028001057 0.010023610 0.006107591 -0.002148858 0.013495368 -0.003581708 0.002585420 0.001313515 -0.015282556 0.008271402 0.000203424 0.001513505 0.003041214 0.002507809 -0.014183094 -0.000485849 -0.005361970 0.003006569 -0.000537222 -0.000818062 0.004916234 -0.001235976 0.006842675 -0.003502289 0.001222518 0.002949489 -0.018764824 0.001726508 -0.003716563 0.003773465 -0.005440414 -0.003176669 0.002602362 0.000937352 0.002442534 -0.012624303 -0.003819605 0.000379308 0.010083785 -0.000323742 0.011509051 -0.003743779 0.002093426 0.004802371 0.011397985 -0.001895343 0.002837741 0.005336733 -0.006419911 -0.000328688 0.000294523 0.002361277 -0.003338019 0.006110271 -0.000941353 -0.008156153 0.000672093 0.005702594 -0.000308755 0.002128777 0.003310053 -0.003135193 -0.003992679 0.001806518 0.005341147 0.003753442 -0.002869900 0.001416531 -0.005964121 -0.001065603 0.006494628 -0.001766509 0.043064005 0.010080536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1401.10181575861 -1401.10188198547 -0.000066226858 -1401.10215608004 -0.000274094566 -1401.10215470974 0.000001370293 -1401.10215730144 -0.000002591695 -1401.10215731143 -0.000000009987 -1401.10215736608 -0.000000054649 -1401.10215736721 -0.000000001136 -1401.10215736730 -0.000000000090 -1401.10215736735 -0.000000000049 -1401.10215737 10 1.395030416681e+03 -7.110549997406e+03 2.401084577091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 25 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|25 H 1S|2S|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 0.74383 1.22403 0.97453 1.01048 1.08667 0.92856 1.78692 1.79907 1.80161 0.22856 0.22774 0.22790 0.72151 0.87493 0.90337 0.66408 0.89920 0.96336 1.13242 0.85933 0.95112 0.89834 1.03483 1.14359 1.22552 0.22306 0.35664 0.40747 1.13239 0.85935 0.94094 0.93362 0.94633 1.24142 1.22111 0.17894 0.43346 0.41203 1.15938 0.83090 0.83010 0.74147 0.89307 0.91001 1.21720 0.05236 0.05128 0.39256 1.17434 0.81421 0.73181 0.62306 0.88550 0.84689 0.89433 0.10463 0.13962 0.16339 1.17432 0.81418 0.73204 0.63897 0.79274 0.93001 0.91493 0.02993 0.16178 0.19333 1.17427 0.81423 0.72621 0.61123 0.86446 0.88233 0.92337 0.07528 0.12435 0.19196 1.17445 0.81417 0.75030 0.61588 0.76591 0.87765 0.91434 0.07553 0.12131 0.18446 1.17443 0.81419 0.74542 0.60444 0.88116 0.77455 0.92277 0.15119 0.06416 0.18611 1.17443 0.81410 0.74853 0.60333 0.72054 0.94445 0.91612 0.00940 0.15377 0.15472 1.17441 0.81386 0.73549 0.67023 0.80447 0.85782 0.90059 0.03196 0.08343 0.19480 1.17439 0.81392 0.75270 0.43772 0.89738 0.88764 0.80153 -0.16496 -0.11212 0.13196 1.17440 0.81394 0.75533 0.39504 0.77573 0.89525 0.91644 0.23157 -0.15315 -0.28203 1.17438 0.81401 0.75147 0.55621 0.90972 0.90932 0.79649 0.00931 0.20979 0.24662 1.17438 0.81400 0.75226 0.56839 0.94526 0.88161 0.78516 0.14997 0.13267 0.20950 1.17439 0.81405 0.75138 0.56116 0.76240 0.92120 0.92852 0.25175 0.07912 0.20544 1.17439 0.81400 0.75343 0.55262 0.75275 0.93177 0.92698 0.22226 0.07690 0.14667 1.17438 0.81408 0.75243 0.52337 0.94451 0.87459 0.79904 0.14320 0.01071 0.17711 1.17438 0.81407 0.75206 0.52466 0.89894 0.91025 0.80774 -0.08864 0.18328 0.22397 1.17442 0.81415 0.75495 0.52567 0.75790 0.92225 0.92406 0.24389 0.06068 0.04741 1.17442 0.81414 0.75536 0.53129 0.75496 0.91610 0.93336 0.24193 -0.01728 0.12325 1.17452 0.81397 0.75087 0.65278 0.79460 0.88942 0.84442 -0.03752 0.03645 0.19498 1.17443 0.81416 0.75571 0.54085 0.75431 0.93754 0.90774 0.23858 0.13274 -0.01432 0.50946 0.31075 0.51811 0.25257 0.51087 0.28474 0.51349 0.27273 0.51048 0.26126 0.51046 0.29661 0.51064 0.32528 0.51900 0.24573 0.51731 0.25113 0.51293 0.30829 0.51338 0.27986 0.51610 0.27701 0.51212 0.27843 0.51433 0.23564 0.51075 0.20591 0.51560 0.24850 0.51364 0.23094 0.51189 0.23418 0.51192 0.23502 0.51581 0.25544 0.51566 0.25590 0.51558 0.25381 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 Cl O O 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 -0.066345 -0.232319 -0.299583 -0.078336 -0.377774 -0.382225 -0.387689 -0.294005 -0.318419 -0.239385 -0.267055 0.379837 0.477479 -0.377320 -0.413187 -0.449415 -0.351759 -0.213406 -0.200705 -0.225393 -0.227520 -0.114477 -0.241743 0.179796 0.229310 0.204385 0.213776 0.228265 0.192932 0.164085 0.235263 0.231568 0.178783 0.206766 0.206888 0.209454 0.250029 0.283344 0.235899 0.255418 0.253931 0.253061 0.228746 0.228437 0.230607 0.00000 -8.66042951e-01 1.40198641e+00 -2.45119827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2013 3.5635 -0.6230 4.2346 -161.3258 -138.1376 -140.2383 -0.3820 12.3982 4.8863 -14.7586 8.4296 6.3289 -0.3820 12.3982 4.8863 -210.3996 94.6588 20.2659 -24.1133 138.0384 -22.7467 -28.9728 35.5793 -7.1630 -18.4472 -13403.3850 -3462.2042 -577.7491 157.8272 610.7138 226.3751 -113.4165 220.2208 -142.1565 -3131.1301 -2330.0630 -684.6327 54.3480 77.1180 86.8887 0 -1401.1021574 4.9E-9 3.902E-6 -10.9726302,6.2672217,4.7054085,-0.2839708,9.2177539,3.6328503 C01 [X(C19H22Cl1N1O2)] -0.866043 1.4019864 -0.2451198 @ -0.000001486 0.000003581 0.000002057 -0.000009827 0.000008043 0.000002699 0.000002848 0.000003698 -0.000001686 0.000015513 -0.000013344 0.000000256 -0.000010472 0.000003072 -0.000000329 0.000003993 -0.000000492 -0.000001688 -0.000000998 0.000000132 -0.000001588 0.000001325 -0.000004654 0.000000723 0.000010012 -0.000008028 0.000003022 0.000000699 -0.000005901 0.000002483 -0.000002717 -0.000000511 -0.000001234 0.000002815 0.000005004 0.000003609 0.000002478 0.000007313 0.000003497 0.000004637 -0.000002984 0.000001178 -0.000000690 0.000008710 -0.000001195 -0.000000588 -0.000002224 -0.000010218 -0.000003823 0.000003371 -0.000002635 -0.000004981 0.000004765 -0.000005634 0.000000249 0.000001984 0.000006166 -0.000000813 0.000001438 -0.000007743 -0.000002032 -0.000002539 -0.000002298 -0.000000948 0.000000220 0.000000983 -0.000001172 -0.000002296 -0.000002671 0.000001369 -0.000004362 0.000003344 -0.000000451 -0.000002027 -0.000000850 -0.000002005 -0.000001061 0.000005810 -0.000001856 -0.000000433 0.000005404 -0.000000091 -0.000000446 0.000000758 -0.000000178 -0.000002531 0.000001574 0.000000593 -0.000002989 0.000005077 0.000001280 -0.000000218 0.000005906 -0.000001260 -0.000001483 0.000004052 -0.000000357 -0.000002875 0.000001485 0.000000442 0.000005061 -0.000001576 0.000001795 -0.000000248 -0.000001237 0.000001416 -0.000001215 -0.000000920 -0.000001811 0.000001722 -0.000001768 0.000000454 -0.000001603 0.000003000 0.000001057 0.000003822 -0.000003153 -0.000000357 -0.000001281 -0.000000195 0.000001329 0.000002595 -0.000000440 0.000001084 -0.000000163 0.000002895 -0.000001456 0.000002791 -0.000006566 -0.000002424 -0.000001107 -0.000003973 -0.000002598 -0.000000305 -0.000006381 309.6617999999998 AuxInfo=1/0/N:23,20,21,7,16,17,14,15,18,19,5,6,9,10,8,13,12,22,11,1,4,2,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s2s7;s3s6;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000102690 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6617999999998 0 1 AuxInfo=1/0/N:23,20,21,7,16,17,14,15,18,19,5,6,9,10,8,13,12,22,11,1,4,2,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s2s7;s3s6;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32759.inp" -scrdir="/scratch/" chk=000102690-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 000102690 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 35 16 16 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 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 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 (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| 0.000250 0.000058 0.092353 0.025748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.012763e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1913.3328136111 282 652 282 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 309.6617999999998 AuxInfo=1/0/N:23,20,21,7,16,17,14,15,18,19,5,6,9,10,8,13,12,22,11,1,4,2,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s2s7;s3s6;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.406619 0.000000 6.776327 6.056297 0.000000 10.331816 2.429837 3.736120 0.000000 11.179366 2.892856 4.469668 1.485228 0.000000 8.894072 3.751627 2.408926 1.480509 2.493964 0.000000 12.598203 2.479087 5.845978 2.473360 1.543756 3.828598 0.000000 11.066590 1.458138 4.831004 1.477130 2.430206 2.470761 2.860122 0.000000 13.183016 1.476196 6.592620 2.875399 2.521082 4.299166 1.539902 2.405995 0.000000 8.206070 4.819323 1.470508 2.484685 3.211780 1.535940 4.472116 3.757971 5.283963 0.000000 6.174307 7.246788 1.477023 4.938954 5.553623 3.768993 6.836398 6.133644 7.740282 2.461860 0.000000 4.643869 8.395901 2.419619 6.132579 6.847845 4.803819 8.200443 7.172902 8.994199 3.755582 1.531405 0.000000 6.949642 7.762194 2.483213 5.388152 5.607144 4.405922 6.849915 6.751834 7.983633 3.046511 1.529977 2.563164 0.000000 4.108718 9.713706 3.747018 7.431959 8.058626 6.153099 9.378738 8.533619 10.266643 4.986608 2.552758 1.417657 3.029543 0.000000 4.112130 8.354765 2.721958 6.223131 7.096009 4.793389 8.496368 7.029095 9.082270 4.142707 2.566474 1.415368 3.769780 2.441123 0.000000 7.938137 8.074289 3.563529 5.840819 5.928950 5.147818 6.942444 7.269401 8.202944 3.680497 2.560400 3.668809 1.415013 3.845922 4.980291 0.000000 7.039933 8.267702 3.080109 5.848720 5.844215 4.814326 7.185445 7.186205 8.338064 3.754440 2.554774 3.146847 1.418317 3.522500 4.123058 2.443626 0.000000 2.796784 10.831182 4.873104 8.591819 9.286915 7.242624 10.645932 9.591977 11.456006 6.211258 3.858748 2.462370 4.398510 1.411911 2.830718 5.226347 4.686115 0.000000 2.797296 9.623487 4.130595 7.563183 8.458528 6.120624 9.872027 8.272634 10.400607 5.551966 3.867749 2.459418 4.939825 2.826013 1.413748 6.115393 5.152087 2.459365 0.000000 8.877039 8.847792 4.747261 6.664753 6.456921 6.113478 7.369766 8.135400 8.759730 4.757565 3.863348 4.859429 2.458150 4.853069 6.171628 1.415053 2.826853 6.146240 7.239091 0.000000 8.081922 9.017300 4.388547 6.663889 6.371319 5.827178 7.592110 8.053266 8.879063 4.807599 3.854214 4.474058 2.454480 4.599042 5.497926 2.821741 1.410480 5.692623 6.441638 2.447500 0.000000 1.827613 10.767637 5.000389 8.624940 9.439244 7.204651 10.842950 9.453701 11.492808 6.421958 4.346834 2.816256 5.169894 2.425244 2.428169 6.193932 5.366969 1.408174 1.406663 7.206577 6.506922 0.000000 8.943179 9.293687 5.083087 7.041934 6.665511 6.412948 7.684559 8.498189 9.084664 5.238240 4.369710 5.187827 2.839884 5.172130 6.389530 2.448126 2.450625 6.351559 7.381038 1.412955 1.416764 7.344858 0.000000 11.309982 3.332790 4.814100 2.157367 1.123148 2.829321 2.190248 2.729661 2.818679 3.788490 6.004737 7.172307 6.025447 8.407375 7.294240 6.515964 6.017685 9.566523 8.595891 6.975334 6.503755 9.626537 6.970641 0.000000 10.827421 3.884172 4.114634 2.124822 1.103479 2.695127 2.187013 3.387275 3.484853 2.882031 4.988704 6.363969 4.798906 7.465837 6.808042 5.006386 5.017047 8.752886 8.194238 5.418760 5.420952 9.049104 5.615792 1.793950 0.000000 8.803927 4.326657 2.606083 2.171713 2.678006 1.116107 4.166905 2.995752 4.654072 2.172795 4.013966 4.900390 4.478663 6.235877 4.799618 5.392003 4.548861 7.261065 6.061060 6.226951 5.503895 7.162921 6.277240 2.574986 2.832659 0.000000 8.537305 3.894640 2.625629 2.116370 3.405558 1.106183 4.582950 2.530019 4.755040 2.153481 4.007132 4.792454 4.957514 6.192688 4.514615 5.782809 5.448108 7.148084 5.744881 6.883818 6.597215 6.934916 7.242711 3.684927 3.756456 1.786026 0.000000 12.638011 2.761946 5.890240 2.750925 2.172306 4.093008 1.104442 3.287701 2.171607 4.436660 6.715674 8.146225 6.728479 9.259102 8.557706 6.631916 7.251144 10.566977 9.954816 7.078609 7.655643 10.854988 7.578890 3.098341 2.485381 4.652968 4.811309 0.000000 13.302682 3.435073 6.559275 3.435563 2.187848 4.664640 1.107315 3.847994 2.182185 5.235319 7.491062 8.874550 7.306942 9.998466 9.234814 7.334498 7.497350 11.286889 10.611137 7.562923 7.714149 11.539693 7.750282 2.490665 2.552896 4.819954 5.508993 1.796266 0.000000 11.248973 2.103166 5.207944 2.159490 2.709494 2.843468 3.255630 1.126828 2.656846 4.312936 6.607751 7.543505 7.178965 8.929046 7.278651 7.830946 7.411566 9.925268 8.459639 8.634703 8.247821 9.694654 8.828163 2.523333 3.725155 2.953440 2.902716 3.963999 4.040076 0.000000 10.632403 2.054840 4.779344 2.118461 3.388617 2.664538 3.852018 1.101571 3.335942 3.869428 6.062625 6.966310 6.906406 8.340399 6.694639 7.475856 7.459425 9.314987 7.865856 8.485431 8.463331 9.083495 8.939055 3.738056 4.222948 3.345696 2.263262 4.091994 4.888891 1.823328 0.000000 14.163555 2.061994 7.558717 3.850666 3.497153 5.310036 2.207766 3.325960 1.101510 6.200480 8.643134 9.935094 8.865230 11.183428 10.061488 8.966708 9.281214 12.395274 11.386910 9.480312 9.771443 12.464184 9.871220 3.853725 4.352443 5.733074 5.722984 2.498283 2.594196 3.637160 4.107261 0.000000 13.374803 2.122737 6.907738 3.307510 2.816036 4.558533 2.189898 2.685824 1.114523 5.722114 8.152479 9.326732 8.377077 10.630865 9.313868 8.728066 8.564566 11.771498 10.588148 9.246337 9.084328 11.729042 9.417492 2.652032 3.835521 4.666121 4.998711 3.097159 2.498719 2.444104 3.664871 1.805235 0.000000 8.434941 4.761486 2.128977 2.742069 3.665486 2.179360 4.647728 3.889507 5.389240 1.110197 2.728157 4.023740 3.474914 5.172489 4.470359 3.815680 4.474349 6.401560 5.846813 4.996354 5.509719 6.661317 5.734792 4.448241 3.407895 3.095470 2.483352 4.371971 5.513040 4.672133 3.821844 6.182933 6.003941 0.000000 8.751892 5.106455 2.126570 2.766419 2.960598 2.197988 4.187168 4.210280 5.272820 1.109249 2.734812 4.174942 2.713402 5.238095 4.803598 3.121764 3.305302 6.553202 6.208616 3.967647 4.106091 6.939977 4.394924 3.566548 2.276848 2.559014 3.091842 4.129194 4.769751 4.720406 4.560962 6.158481 5.715565 1.801213 0.000000 6.581785 7.160921 2.111401 5.015476 5.745584 4.036889 6.862803 6.181089 7.744805 2.626905 1.115890 2.161265 2.153355 2.943427 3.159945 2.601194 3.452175 4.230528 4.387177 4.014476 4.607673 4.792012 4.834380 6.371115 5.207904 4.548483 4.192683 6.573833 7.589028 6.821236 6.019621 8.558806 8.292540 2.413688 2.968061 0.000000 4.964613 9.975500 4.149127 7.673693 8.171289 6.511386 9.418389 8.886167 10.430068 5.189824 2.753609 2.181881 2.753965 1.095894 3.436775 3.217824 3.344802 2.167899 3.921798 4.082407 4.182829 3.416732 4.500243 8.590818 7.462368 6.638189 6.694903 9.219591 9.974081 9.343855 8.775190 11.303751 10.853474 5.318661 5.243288 2.989303 0.000000 4.977236 7.459572 2.309016 5.419521 6.376176 3.976333 7.774170 6.096778 8.235272 3.619138 2.757731 2.166115 4.052121 3.427199 1.092601 5.291200 4.390113 3.923265 2.180046 6.507104 5.791729 3.423847 6.718854 6.525329 6.230001 3.973986 3.572946 7.907368 8.551934 6.294045 5.731834 9.227064 8.420316 4.010407 4.425165 3.339320 4.334588 0.000000 8.153266 7.946084 3.799056 5.861192 6.105035 5.277984 6.981775 7.238894 8.185599 3.754481 2.761929 3.901851 2.177157 4.080192 5.196699 1.097897 3.438495 5.447772 6.334797 2.180547 3.919626 6.415555 3.442128 6.837533 5.256169 5.732131 5.811872 6.520514 7.469124 7.933577 7.348481 8.873241 8.826912 3.561755 3.353875 2.332435 3.451013 5.489887 0.000000 6.517854 8.287848 2.944554 5.870599 5.955580 4.679616 7.403660 7.085113 8.422018 3.875410 2.742513 2.973213 2.173576 3.514640 3.614711 3.432994 1.095887 4.482695 4.556581 3.922709 2.181835 4.908481 3.446982 5.969556 5.272182 4.233614 5.198747 7.599510 7.750240 7.178218 7.313037 9.427816 8.535516 4.724348 3.647823 3.811095 3.652050 3.816126 4.338305 0.000000 2.925355 11.833784 5.864160 9.577818 10.221869 8.257390 11.559623 10.621361 12.428130 7.155578 4.736234 3.456018 5.067610 2.184778 3.924418 5.714506 5.312184 1.093722 3.447517 6.483865 6.132328 2.177988 6.673382 10.520641 9.627242 8.277977 8.202903 11.441528 12.168242 10.974641 10.359324 13.352416 12.765700 7.310649 7.415019 5.029564 2.505861 5.016978 5.923377 5.209325 0.000000 2.924837 9.818970 4.752443 7.898764 8.861879 6.458016 10.275817 8.437169 10.664169 6.124780 4.750156 3.453008 5.884159 3.919886 2.185563 7.105345 6.027354 3.447145 1.093908 8.240320 7.326371 2.175574 8.338341 8.919294 8.716398 6.347470 5.944206 10.427702 11.042914 8.535174 7.958672 11.659400 10.781237 6.438537 6.872261 5.262361 5.015629 2.524807 7.319033 5.322067 4.345700 0.000000 9.716745 9.294545 5.645466 7.255704 6.992144 6.866497 7.721793 8.722551 9.153808 5.497086 4.739199 5.762652 3.448757 5.670566 7.109068 2.180135 3.922597 6.941920 8.167222 1.095749 3.442137 8.073388 2.179387 7.599967 5.938850 7.075443 7.649480 7.308729 7.865088 9.296800 9.088360 9.776765 9.719568 5.580947 4.678637 4.692156 4.803767 7.453634 2.509355 5.018442 7.189168 9.187680 0.000000 8.396431 9.583211 5.107701 7.257947 6.854301 6.412994 8.098179 8.589980 9.359007 5.577508 4.729106 5.181738 3.446228 5.283224 6.051131 3.917616 2.175538 6.218915 6.882487 3.440282 1.095875 6.940560 2.180751 6.819806 5.945079 5.919523 7.191075 8.280380 8.124090 8.654219 9.055816 10.276389 9.447493 6.385357 4.889327 5.579882 4.956222 6.322781 5.015498 2.513855 6.619895 7.693779 4.347755 0.000000 9.822506 10.040350 6.143829 7.865315 7.333915 7.337369 8.251593 9.318955 9.702732 6.226844 5.465522 6.250375 3.935700 6.150467 7.442986 3.442346 3.443243 7.261666 8.389245 2.179817 2.183194 8.290757 1.095820 7.594320 6.257910 7.155270 8.218628 8.154201 8.185382 9.616100 9.832596 10.444212 10.009634 6.726757 5.315701 5.908992 5.425671 7.780360 4.348598 4.353149 7.489426 9.342855 2.512411 2.512857 0.000000 C19H22ClNO2 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 0 309.6617999999998 AuxInfo=1/0/N:23,20,21,7,16,17,14,15,18,19,5,6,9,10,8,13,12,22,11,1,4,2,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s2s7;s3s6;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3331983 0.0960800 0.0778587 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= 17391 NPrTT= 87284 LenC2= 14202 LenP2D= 43797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.93D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1400.78502501509 -1400.87833408683 -0.093309071737 -1401.07944374468 -0.201109657854 -1401.08443253247 -0.004988787791 -1401.10083966337 -0.016407130894 -1401.10186116056 -0.001021497194 -1401.10193497914 -0.000073818577 -1401.10194795195 -0.000012972810 -1401.10210995209 -0.000162000142 -1401.10210999460 -0.000000042512 -1401.10211037973 -0.000000385126 -1401.10211063615 -0.000000256420 -1401.10211065581 -0.000000019657 -1401.10211065690 -0.000000001093 -1401.10211065695 -0.000000000052 -1401.10211065701 -0.000000000057 -1401.10211066 16 1.395030505558e+03 -7.110550021492e+03 2.401084591666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490454. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.79D+02 7.19D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 7.96D+01 1.80D+00. 135 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 5.06D-01 1.23D-01. 135 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 4.64D-04 3.13D-03. 86 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 8.35D-08 3.42D-05. 6 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.37D-11 3.09D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 3.80D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 635 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.757 25.698 241.925 -8.204 -11.057 162.604 389.274 39.234 433.739 -24.278 -36.244 322.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4793.400S 2017-07-26T19:36:35.000+02:00 -100.69838 -18.77087 -18.75978 -13.99565 -9.96772 -9.96504 -9.96478 -9.94292 -9.94181 -9.92729 -9.92684 -9.92324 -9.92189 -9.91914 -9.91787 -9.91653 -9.91627 -9.91606 -9.91588 -9.91499 -9.91223 -9.91117 -9.89960 -9.17741 -7.00309 -6.98948 -6.98915 -0.94114 -0.93954 -0.83842 -0.80700 -0.78732 -0.76205 -0.71905 -0.71229 -0.68815 -0.68384 -0.67864 -0.66841 -0.61579 -0.60249 -0.59006 -0.56320 -0.55671 -0.54653 -0.54030 -0.52000 -0.50668 -0.47498 -0.46703 -0.45715 -0.44286 -0.43605 -0.42667 -0.42100 -0.41750 -0.41329 -0.40737 -0.40317 -0.39465 -0.38813 -0.38649 -0.38298 -0.38115 -0.37527 -0.36488 -0.34883 -0.34462 -0.34354 -0.33390 -0.32577 -0.31994 -0.31586 -0.31221 -0.30938 -0.30776 -0.29749 -0.28265 -0.27464 -0.26445 -0.25913 -0.23961 -0.23620 -0.23301 -0.21645 -0.21286 -0.20714 -0.17367 -0.05311 -0.05117 -0.04719 -0.04068 -0.01066 0.04833 0.05619 0.07648 0.07796 0.08585 0.09064 0.09425 0.09765 0.10134 0.10331 0.11196 0.12154 0.12306 0.12588 0.12939 0.13249 0.13466 0.13824 0.14447 0.14509 0.14963 0.15405 0.15936 0.16037 0.16544 0.17067 0.18069 0.18531 0.19046 0.19388 0.19802 0.20647 0.21055 0.21464 0.21792 0.22070 0.22570 0.22937 0.23615 0.24296 0.24738 0.25774 0.26610 0.26776 0.27200 0.27626 0.28101 0.28984 0.29842 0.29946 0.30304 0.31194 0.31309 0.32360 0.32723 0.33047 0.34046 0.34215 0.34991 0.35038 0.35245 0.35534 0.35772 0.36189 0.36891 0.37093 0.37996 0.39004 0.39493 0.39705 0.39971 0.40213 0.40764 0.41389 0.41720 0.42350 0.42783 0.43151 0.44049 0.44566 0.45364 0.45658 0.45826 0.46580 0.47836 0.48762 0.50003 0.50667 0.51323 0.52171 0.54001 0.55418 0.56331 0.58646 0.59968 0.60741 0.61470 0.62161 0.63541 0.63687 0.65063 0.68578 0.69367 0.69982 0.70979 0.72885 0.73673 0.74687 0.75951 0.78019 0.79739 0.82353 0.83634 0.85429 0.87577 0.87856 0.88942 0.89153 0.89798 0.90594 0.91230 0.92016 0.92805 0.93748 0.95207 0.96941 0.97808 0.97941 0.98651 1.01418 1.02336 1.02604 1.03258 1.04148 1.06609 1.07182 1.08022 1.08667 1.09758 1.10731 1.11030 1.12586 1.14093 1.15625 1.16526 1.19044 1.19780 1.21014 1.21981 1.23977 1.25784 1.29238 1.32944 1.36625 1.40366 1.41214 1.43727 1.47089 1.50137 1.56314 1.72304 1.83234 5.87944 5.91060 5.91524 8.80947 22.27920 22.36586 22.46131 22.51089 22.53156 22.54067 22.54872 22.55431 22.56994 22.57662 22.62179 22.63112 22.64252 22.66072 22.66609 22.68814 22.70060 22.76964 22.77531 31.53176 41.53396 41.56558 217.71047 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 Cl O O 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 -0.066352 -0.232334 -0.299676 -0.078316 -0.377841 -0.382186 -0.387778 -0.293928 -0.318424 -0.239286 -0.266794 0.380002 0.477440 -0.377330 -0.413531 -0.449342 -0.351666 -0.213399 -0.200803 -0.225382 -0.227573 -0.114453 -0.241725 0.179786 0.229319 0.204365 0.213777 0.228301 0.192969 0.164091 0.235222 0.231574 0.178782 0.206730 0.206888 0.209345 0.250051 0.283459 0.235894 0.255308 0.253935 0.253092 0.228738 0.228447 0.230603 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 Cl O O N C C C C C C C C C C C C C C C C C C C -0.066352 -0.232334 -0.299676 -0.078316 0.031265 0.035955 0.033492 0.105385 0.091933 0.174332 -0.057449 0.380002 0.477440 -0.127279 -0.130072 -0.213448 -0.096358 0.040536 0.052289 0.003356 0.000875 -0.114453 -0.011122 0.00000 9.23242370e-01 1.32989775e+00 3.92554141e-01 2.65756711e+02 2.56981773e+01 2.41924541e+02 -8.20374511e+00 -1.10568641e+01 1.62603550e+02 -13.4596 0.0011 0.0023 0.0024 2.6174 5.6590 9.6067 13.3251 21.7379 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.2604 13.2905 21.6465 29.5902 35.8118 48.9563 60.3385 87.4076 98.6584 127.1621 162.3647 183.9018 187.2941 236.9955 242.1604 252.9071 288.2372 298.7748 314.0553 329.8125 375.3235 401.1306 402.2839 409.1317 440.6007 445.5189 455.9920 481.0960 501.4445 549.6675 609.0866 615.4594 624.3327 630.9936 673.8207 704.9472 714.1972 766.9045 773.1966 793.4669 806.0135 831.7059 835.7762 848.3818 855.3133 868.6844 891.7679 902.2698 925.4093 939.9038 953.8529 962.8244 977.8742 984.2470 990.3652 997.8486 999.0349 1001.7340 1022.5582 1028.2056 1046.8905 1057.4284 1070.5040 1071.2023 1080.0152 1093.9819 1107.9578 1108.9400 1150.5798 1172.5840 1175.5713 1177.5069 1180.7234 1183.0539 1187.3556 1204.1514 1212.2062 1244.2568 1269.6372 1273.7252 1283.9569 1286.7502 1290.3409 1296.7413 1330.5164 1334.0529 1343.6461 1348.6347 1369.1829 1372.1056 1380.3823 1386.7101 1389.0845 1405.4237 1440.8594 1442.6096 1452.9884 1461.2817 1471.5512 1474.4015 1475.7573 1480.8322 1487.9488 1586.0718 1594.5980 1600.6618 1611.4350 2782.6030 2829.1748 2900.4256 2905.4754 2926.6543 2953.7443 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