Gaussian 09 GINC-KIMIK2020 CBGUSER 000201620 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:9,10,6,7,23,21,22,19,20,15,16,12,13,5,8,14,18,11,17,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s11;;s12s14;s13s14;s2s4s14;s4;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19761.inp" -scrdir="/scratch/" chk=000201620.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000201620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 8 11 17 5 6 7 17 18 42 8 24 25 9 26 27 10 28 29 30 31 32 33 34 35 36 37 12 13 15 38 16 39 15 16 17 40 41 19 20 21 43 22 44 23 45 23 46 47 1.4669 1.3657 1.215 1.4948 1.5016 1.4996 1.4147 1.4311 1.0229 1.5363 1.112 1.1111 1.5291 1.1116 1.1133 1.5288 1.1144 1.1113 1.1017 1.1019 1.0961 1.0988 1.0949 1.0958 1.0986 1.0951 1.4034 1.4147 1.3955 1.0854 1.3868 1.0877 1.4017 1.4073 1.4922 1.0936 1.0918 1.4058 1.4119 1.3952 1.0952 1.395 1.0861 1.3987 1.0902 1.3986 1.0896 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 17 17 18 3 3 3 8 8 24 3 3 3 9 9 26 3 3 3 10 10 28 1 1 1 5 5 30 6 6 6 32 32 33 7 7 7 35 35 36 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 2 2 4 4 4 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 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 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 11 6 7 7 18 42 42 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 5 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 13 13 15 38 38 16 39 39 16 17 17 14 40 40 14 41 41 4 14 14 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 118.5835 111.1791 112.1886 111.8996 126.309 118.0501 115.6106 105.8306 112.0206 114.229 109.3936 109.9551 105.406 109.8859 112.7405 108.3072 110.1792 108.9866 106.613 110.1042 107.8257 112.8033 109.0607 110.3037 106.5936 102.2943 108.7233 109.1822 112.9745 112.4588 110.7743 112.0903 110.9498 111.0244 106.8158 107.853 107.9017 112.2599 110.9009 110.9843 106.9499 107.7455 107.7887 125.4167 112.9073 121.6759 118.4802 121.6388 119.8784 118.7666 119.3279 121.9035 120.166 118.4154 121.3589 120.5823 119.8165 119.601 120.3116 119.7354 119.9484 122.5695 124.0583 113.3632 122.4857 117.2263 120.2872 119.3024 120.4268 120.2706 119.3618 120.8858 119.7524 120.7938 119.3314 119.8748 120.608 119.5236 119.8684 119.6467 120.1797 120.1736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 18 18 42 42 17 17 42 42 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 13 13 1 1 12 12 11 11 38 38 11 11 39 39 16 16 17 17 15 15 17 17 15 15 16 16 4 4 20 20 4 4 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 30 31 12 13 8 24 25 8 24 25 9 26 27 9 26 27 10 28 29 10 28 29 2 14 2 14 19 20 19 20 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 38 15 38 16 39 16 39 14 40 14 40 14 41 14 41 12 40 12 40 13 41 13 41 2 4 2 4 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -177.6803 62.6058 -58.3538 -1.2472 178.8311 100.2995 -140.5579 -20.8055 -133.5423 -14.3997 105.3527 -159.5443 77.1326 -40.591 74.1378 -49.1853 -166.9088 71.3327 -169.786 -52.3595 -162.9011 -44.0198 73.4067 2.4818 -178.5704 -175.42 3.5278 1.9982 -178.3169 179.9447 -0.3704 -174.3761 -57.6819 68.6251 64.7613 -178.5444 -52.2375 -50.544 66.1502 -167.5428 -68.9555 50.3655 170.3504 55.8567 175.1777 -64.8374 172.5092 -68.1699 51.8151 -68.0991 51.4722 171.2559 173.7781 -66.6506 53.1331 57.0345 176.6058 -63.6106 -179.8856 0.7012 0.0296 -179.3835 179.5795 -0.9322 -0.3455 179.1427 0.9543 -178.8693 -179.6219 0.5544 -0.318 178.9057 -179.7924 -0.5688 -1.6231 178.2009 -178.8502 0.9738 1.2945 -177.9275 178.4385 -0.7835 50.6785 -128.2512 -126.514 54.5563 179.5907 -0.5494 -0.0848 179.7751 -179.6149 0.4509 0.0773 -179.8569 0.0296 -179.9918 -179.8305 0.1481 -0.0142 -179.9994 179.9207 -0.0644 0.0328 179.9986 -179.9456 0.0202 -0.0405 179.9937 179.9446 -0.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 12576 LenP2D= 38749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.50D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00288 0.00346 0.00371 0.00441 0.00535 0.00613 0.00831 0.01274 0.01388 0.01462 0.01683 0.01770 0.01831 0.01972 0.01992 0.02019 0.02044 0.02069 0.02076 0.02089 0.02106 0.02109 0.02109 0.02120 0.02128 0.02133 0.02145 0.02148 0.02183 0.02211 0.03917 0.04371 0.04667 0.04762 0.05318 0.05390 0.05426 0.05445 0.05487 0.05546 0.05599 0.05663 0.05804 0.08840 0.09263 0.09373 0.10913 0.12537 0.12847 0.12875 0.13367 0.15199 0.15414 0.15685 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16016 0.16032 0.16065 0.16142 0.17549 0.20034 0.21254 0.21659 0.21983 0.22000 0.22009 0.22692 0.22849 0.23196 0.23505 0.23868 0.24012 0.24596 0.24820 0.25303 0.25727 0.27113 0.28960 0.29601 0.29652 0.31811 0.32156 0.32255 0.32385 0.32437 0.32458 0.32680 0.32747 0.33008 0.33468 0.33493 0.33790 0.33834 0.33884 0.34126 0.34175 0.34221 0.34305 0.34398 0.34592 0.34654 0.34786 0.34867 0.35064 0.35203 0.35243 0.35372 0.36675 0.37465 0.40843 0.41052 0.41387 0.41717 0.42773 0.43871 0.44272 0.44371 0.45080 0.45172 0.45898 0.45965 0.46639 0.48260 0.49855 0.53376 0.88156 RFO step: Lambda=-1.56563422D-07. 1 2 0.00153882 0.00000099 0.00000044 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.79487 2.63753 2.40291 2.80284 2.81412 2.81071 2.64346 2.68866 1.93096 2.89954 2.08609 2.10578 2.91082 2.11563 2.09118 2.91079 2.08791 2.11538 2.09492 2.09155 2.08790 2.08611 2.08995 2.08899 2.08603 2.09003 2.68288 2.68166 2.66018 2.06671 2.65366 2.06751 2.67796 2.69104 2.84149 2.06906 2.07370 2.68642 2.68871 2.66786 2.06183 2.66215 2.07568 2.67167 2.07105 2.67352 2.07058 2.06953 2.06243 1.96594 1.98293 1.98299 2.24836 2.02887 2.00513 1.91545 1.91863 1.96529 1.89326 1.90687 1.86245 1.97462 1.94134 1.87812 1.91686 1.89375 1.85417 1.96842 1.87876 1.94415 1.89375 1.91661 1.85770 1.86166 1.91397 1.92508 1.93845 1.92307 1.90155 1.95480 1.92275 1.92639 1.88297 1.87673 1.89849 1.95329 1.92209 1.92800 1.88419 1.87648 1.89810 2.17506 2.01572 2.09238 2.08386 2.11321 2.08611 2.09411 2.06958 2.11941 2.06461 2.04650 2.17177 2.12063 2.10671 2.05583 2.11051 2.05578 2.11593 2.14841 2.12296 2.01168 2.15306 2.04381 2.08632 2.08138 2.08116 2.12063 2.10232 2.09116 2.08971 2.11821 2.07371 2.09126 2.09869 2.08609 2.09841 2.07945 2.10314 2.10060 -3.12315 1.05942 -1.03482 -0.01427 3.11930 1.55369 -2.64854 -0.57452 -2.44309 -0.36214 1.71188 -2.69344 1.42247 -0.60169 1.30338 -0.86389 -2.88806 1.28684 -2.90792 -0.87759 -2.71839 -0.62997 1.40036 0.06305 -3.09630 -3.03224 0.09160 0.01691 -3.12666 3.11272 -0.03085 -3.07418 -0.98936 1.11938 1.11255 -3.08582 -0.97708 -0.91146 1.17336 -3.00109 -1.08954 1.00633 3.10320 1.09104 -3.09627 -0.99940 3.11087 -1.07645 1.02043 -1.07149 1.02447 3.12147 3.13195 -1.05527 1.04173 1.10803 -3.07919 -0.98219 -3.13920 0.00491 0.01074 -3.12834 3.13502 -0.02056 -0.01418 3.11343 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-0.00017 -0.00025 0.00001 -0.00015 -0.00003 -0.00019 -0.00007 0.00009 -0.00003 0.00012 0.00012 -0.00029 0.00028 -0.00013 0.00000 0.00019 -0.00016 0.00003 -0.00014 0.00025 -0.00029 0.00011 0.00008 -0.00012 0.00024 0.00004 0.00098 0.00088 0.00082 0.00072 -0.00022 -0.00036 -0.00027 -0.00041 0.00011 0.00019 0.00016 0.00024 0.00009 0.00017 0.00024 0.00032 0.00013 -0.00004 0.00005 -0.00012 0.00020 0.00001 0.00011 -0.00008 -0.00030 -0.00012 -0.00014 0.00005 -0.00009 0.00014 0.00020 -0.00003 0.00003 -0.00010 -0.00003 -0.00002 0.00004 -0.00004 0.00005 0.00000 0.00008 -0.00001 0.00002 0.00004 0.00002 0.00000 0.00003 -0.00001 -0.00004 -0.00006 -0.00003 -0.00007 -0.00005 -0.00001 -0.00004 -0.00011 0.00000 -0.00002 0.00008 -0.00002 -0.00008 0.00004 -0.00006 -0.00005 -0.00007 0.00009 -0.00004 -0.00004 0.00000 -0.00003 -0.00004 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 -0.00019 0.00007 -0.00001 -0.00009 0.00028 -0.00047 0.00017 -0.00009 -0.00005 0.00007 0.00005 0.00002 0.00001 0.00000 0.00006 0.00013 -0.00006 -0.00001 -0.00012 0.00013 -0.00005 0.00005 -0.00006 -0.00007 -0.00001 -0.00001 0.00003 -0.00001 0.00008 -0.00006 -0.00003 -0.00009 0.00008 0.00002 -0.00001 -0.00002 0.00002 0.00014 -0.00003 -0.00010 0.00006 -0.00005 -0.00002 -0.00007 0.00000 0.00008 -0.00002 -0.00001 0.00003 -0.00004 0.00014 -0.00009 0.00003 0.00032 -0.00035 -0.00001 -0.00008 0.00009 -0.00003 0.00027 -0.00024 0.00004 -0.00021 0.00017 -0.00003 0.00005 -0.00002 0.00000 -0.00008 0.00008 0.00001 -0.00010 0.00009 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00002 0.00003 -0.00005 -0.00002 -0.00013 -0.00010 -0.00025 -0.00025 -0.00139 -0.00142 -0.00140 -0.00147 -0.00150 -0.00148 0.00094 0.00098 0.00101 0.00098 0.00102 0.00105 -0.00065 -0.00068 -0.00069 -0.00065 -0.00068 -0.00069 0.00066 0.00059 0.00124 0.00117 0.00040 0.00028 -0.00019 -0.00031 0.00005 0.00013 0.00011 0.00014 0.00022 0.00020 0.00009 0.00017 0.00015 0.00112 0.00110 0.00118 0.00115 0.00113 0.00121 0.00096 0.00095 0.00103 -0.00028 -0.00013 -0.00024 -0.00026 -0.00011 -0.00022 -0.00017 -0.00002 -0.00013 0.00008 -0.00016 0.00008 -0.00015 -0.00007 0.00006 -0.00007 0.00005 -0.00007 -0.00023 0.00016 0.00000 0.00005 0.00009 -0.00007 -0.00004 0.00006 0.00021 -0.00020 -0.00004 -0.00005 -0.00010 0.00024 0.00019 0.00069 0.00076 0.00041 0.00048 -0.00044 -0.00068 -0.00032 -0.00056 0.00032 0.00034 0.00021 0.00023 0.00012 0.00017 0.00037 0.00042 0.00011 -0.00007 0.00008 -0.00009 0.00019 -0.00003 0.00014 -0.00008 -0.00030 -0.00008 -0.00013 0.00010 2.79477 2.63767 2.40311 2.80281 2.81415 2.81061 2.64343 2.68864 1.93100 2.89950 2.08614 2.10578 2.91090 2.11562 2.09121 2.91083 2.08793 2.11538 2.09495 2.09154 2.08786 2.08605 2.08992 2.08892 2.08598 2.09002 2.68284 2.68155 2.66019 2.06669 2.65374 2.06749 2.67788 2.69108 2.84142 2.06900 2.07362 2.68651 2.68867 2.66782 2.06183 2.66212 2.07564 2.67162 2.07103 2.67347 2.07056 2.06951 2.06224 1.96601 1.98292 1.98290 2.24864 2.02840 2.00530 1.91535 1.91858 1.96536 1.89331 1.90690 1.86246 1.97462 1.94140 1.87824 1.91680 1.89374 1.85405 1.96855 1.87872 1.94421 1.89370 1.91654 1.85769 1.86166 1.91400 1.92506 1.93852 1.92302 1.90152 1.95471 1.92283 1.92641 1.88296 1.87671 1.89851 1.95343 1.92206 1.92790 1.88425 1.87642 1.89808 2.17498 2.01572 2.09246 2.08384 2.11320 2.08614 2.09407 2.06971 2.11932 2.06464 2.04682 2.17143 2.12062 2.10663 2.05592 2.11048 2.05605 2.11569 2.14845 2.12275 2.01185 2.15303 2.04386 2.08629 2.08138 2.08108 2.12071 2.10232 2.09106 2.08980 2.11820 2.07371 2.09127 2.09869 2.08612 2.09837 2.07947 2.10316 2.10055 -3.12317 1.05929 -1.03492 -0.01453 3.11905 1.55231 -2.64996 -0.57592 -2.44456 -0.36364 1.71040 -2.69250 1.42345 -0.60067 1.30436 -0.86288 -2.88700 1.28619 -2.90860 -0.87828 -2.71904 -0.63065 1.39967 0.06370 -3.09572 -3.03100 0.09277 0.01731 -3.12637 3.11253 -0.03116 -3.07413 -0.98923 1.11948 1.11269 -3.08560 -0.97689 -0.91136 1.17353 -3.00094 -1.08842 1.00743 3.10439 1.09219 -3.09515 -0.99818 3.11183 -1.07550 1.02146 -1.07177 1.02434 3.12123 3.13169 -1.05539 1.04151 1.10786 -3.07922 -0.98232 -3.13912 0.00475 0.01081 -3.12849 3.13495 -0.02050 -0.01425 3.11348 0.00804 -3.12730 -3.13581 0.01204 -0.00107 3.09381 -3.12839 -0.03352 -0.02290 3.11261 -3.13955 -0.00404 0.01933 -3.07394 3.13405 0.04078 0.30689 -2.81716 -2.80808 0.35105 3.13632 -0.01147 -0.00313 3.13226 -3.13837 0.00251 0.00122 -3.14109 0.00282 -3.14121 -3.13243 0.00672 0.00110 -3.14151 -3.13978 0.00080 -0.00052 3.13988 -3.13966 0.00075 -0.00145 3.14133 3.14116 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000019 0.006455 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.233856e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 8 11 17 5 6 7 17 18 42 8 24 25 9 26 27 10 28 29 30 31 32 33 34 35 36 37 12 13 15 38 16 39 15 16 17 40 41 19 20 21 43 22 44 23 45 23 46 47 1.479 1.3957 1.2716 1.4832 1.4892 1.4874 1.3989 1.4228 1.0218 1.5344 1.1039 1.1143 1.5403 1.1195 1.1066 1.5403 1.1049 1.1194 1.1086 1.1068 1.1049 1.1039 1.106 1.1054 1.1039 1.106 1.4197 1.4191 1.4077 1.0937 1.4043 1.0941 1.4171 1.424 1.5036 1.0949 1.0974 1.4216 1.4228 1.4118 1.0911 1.4087 1.0984 1.4138 1.096 1.4148 1.0957 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 17 17 18 3 3 3 8 8 24 3 3 3 9 9 26 3 3 3 10 10 28 1 1 1 5 5 30 6 6 6 32 32 33 7 7 7 35 35 36 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 2 2 4 4 4 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 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 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 11 6 7 7 18 42 42 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 5 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 13 13 15 38 38 16 39 39 16 17 17 14 40 40 14 41 41 4 14 14 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 118.1684 112.6401 113.6136 113.6169 128.8216 116.2455 114.8856 109.7471 109.9295 112.603 108.4758 109.2558 106.7108 113.1371 111.2307 107.6082 109.8281 108.5039 106.2359 112.7823 107.6451 111.3918 108.5041 109.8139 106.4385 106.6655 109.6623 110.2989 111.0647 110.184 108.9507 112.0019 110.1654 110.3737 107.8863 107.5285 108.7756 111.9152 110.1275 110.4664 107.9559 107.5142 108.7533 124.6216 115.4922 119.8847 119.3965 121.0779 119.5254 119.9837 118.5779 121.4334 118.2934 117.2559 124.4334 121.5031 120.7054 117.7906 120.9231 117.7874 121.2339 123.0949 121.6365 115.2605 123.361 117.1016 119.5372 119.2545 119.2416 121.503 120.4538 119.8146 119.7315 121.3645 118.8149 119.8204 120.2461 119.5241 120.2299 119.1436 120.5008 120.3555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 18 18 42 42 17 17 42 42 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 13 13 1 1 12 12 11 11 38 38 11 11 39 39 16 16 17 17 15 15 17 17 15 15 16 16 4 4 20 20 4 4 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 30 31 12 13 8 24 25 8 24 25 9 26 27 9 26 27 10 28 29 10 28 29 2 14 2 14 19 20 19 20 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 38 15 38 16 39 16 39 14 40 14 40 14 41 14 41 12 40 12 40 13 41 13 41 2 4 2 4 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 -178.9433 60.7004 -59.2905 -0.8178 178.723 89.0201 -151.7502 -32.9175 -139.9789 -20.7492 98.0835 -154.3227 81.5018 -34.4741 74.678 -49.4975 -165.4734 73.7307 -166.6116 -50.2821 -155.7524 -36.0947 80.2348 3.6123 -177.4052 -173.7345 5.248 0.969 -179.1442 178.3458 -1.7674 -176.1375 -56.6863 64.1355 63.7442 -176.8046 -55.9828 -52.2227 67.2284 -171.9498 -62.4259 57.6584 177.8005 62.5122 -177.4034 -57.2613 178.2397 -61.676 58.4661 -61.392 58.6976 178.8469 179.4477 -60.4628 59.6866 63.4857 -176.4248 -56.2755 -179.863 0.2813 0.6152 -179.2406 179.6234 -1.1778 -0.8125 178.3863 0.4647 -179.1678 -179.6773 0.6902 -0.0641 177.2571 -179.2395 -1.9184 -1.3153 178.3276 -179.8716 -0.2288 1.1102 -176.118 179.5542 2.326 17.5441 -161.4547 -160.9146 20.0866 179.7229 -0.6181 -0.1613 179.4978 -179.8336 0.1243 0.0577 -179.9844 0.1547 -179.988 -179.4964 0.3609 0.0568 -179.991 -179.9012 0.0511 -0.0412 179.9037 -179.897 0.0478 -0.0655 179.9896 179.9826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:9,10,6,7,23,21,22,19,20,15,16,12,13,5,8,14,18,11,17,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s11;;s12s14;s13s14;s2s4s14;s4;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.381968 0.000000 3.649158 9.549976 0.000000 6.336360 2.308282 9.753517 0.000000 2.339174 8.567197 1.494805 8.635985 0.000000 4.420186 10.301056 1.501643 10.258491 2.472104 0.000000 4.724863 10.607751 1.499554 10.949867 2.485189 2.486633 0.000000 1.466893 7.169231 2.418181 7.361231 1.536304 3.304428 3.618228 0.000000 5.637004 11.081841 2.480918 11.181894 3.785323 1.529053 3.093791 4.345642 0.000000 4.860914 10.205825 2.482351 10.840553 3.067708 3.809095 1.528841 3.816510 4.275165 0.000000 1.365657 5.030563 4.827212 5.028575 3.643952 5.560786 5.943327 2.435916 6.642621 5.919380 0.000000 2.460852 4.349195 5.243047 4.731367 4.364510 5.957369 6.415935 2.884496 6.775056 6.279332 1.403371 0.000000 2.317403 4.708546 5.966182 4.332760 4.627242 6.655102 6.999687 3.683524 7.855876 6.975007 1.414683 2.460857 0.000000 4.137979 2.394536 7.502020 2.429465 6.409364 8.171936 8.630256 5.085560 9.101050 8.437557 2.778031 2.429486 2.423615 0.000000 3.695203 3.004019 6.636148 3.548010 5.741397 7.315584 7.797135 4.277578 8.087142 7.584934 2.405113 1.395487 2.811777 1.401668 0.000000 3.598599 3.512315 7.209477 3.013338 5.936066 7.881310 8.273850 4.842462 8.995894 8.160589 2.410998 2.819099 1.386821 1.407327 2.434694 0.000000 5.629881 1.215022 8.956724 1.414670 7.894992 9.610634 10.083138 6.545397 10.480478 9.830441 4.269568 3.779010 3.797820 1.492225 2.486370 2.528443 0.000000 7.766748 2.919411 11.174476 1.431120 10.066676 11.657945 12.375482 8.783810 12.552067 12.244293 6.457779 6.109150 5.728138 3.809149 4.858104 4.384811 2.539103 0.000000 8.611895 2.807481 11.957650 2.487089 10.897275 12.541046 13.105530 9.552218 13.368476 12.835818 7.262269 6.758025 6.624305 4.493844 5.409211 5.254020 3.024478 1.405829 0.000000 8.496580 4.310911 11.911884 2.427014 10.774211 12.265478 13.160676 9.570728 13.198256 13.156663 7.262917 7.052233 6.435013 4.830918 5.907654 5.171423 3.772629 1.411889 2.443741 0.000000 9.982390 4.147982 13.336210 3.746924 12.273738 13.888501 14.495653 10.933687 14.704692 14.230582 8.638497 8.139738 7.959183 5.878607 6.787201 6.582205 4.417278 2.417220 1.395225 2.800746 0.000000 9.884506 5.273137 13.295832 3.709123 12.166018 13.642993 14.545192 10.950006 14.551892 14.517834 8.639506 8.383554 7.804563 6.138208 7.187250 6.517875 4.955236 2.422964 2.804879 1.394961 2.418210 0.000000 10.561970 5.215685 13.961528 4.229525 12.862375 14.405250 15.172548 11.576559 15.262502 15.022270 9.256970 8.869198 8.484014 6.586197 7.572695 7.131605 5.222322 2.799460 2.429269 2.426633 1.398745 1.398555 0.000000 2.606042 8.705022 2.171963 8.883459 1.111991 3.357991 2.521620 2.175154 4.620940 2.718136 3.889796 4.737338 4.699646 6.612535 6.059818 6.026265 8.085516 10.308732 11.087581 11.063280 12.468405 12.447294 13.100461 0.000000 2.491163 8.844152 2.198259 8.621117 1.111146 2.559575 3.167892 2.181756 4.055967 4.009413 3.817791 4.730503 4.582565 6.558767 6.050582 5.930390 8.045869 10.040425 10.984981 10.615494 12.333997 12.009843 12.809783 1.768517 0.000000 4.956265 11.079912 2.186532 10.904184 2.909463 1.111551 2.706554 4.048044 2.178564 4.195397 6.192081 6.768088 7.141190 8.867285 8.126736 8.429243 10.328058 12.306745 13.251143 12.843550 14.591593 14.226555 15.050838 3.611362 2.686614 0.000000 3.981755 9.667223 2.131785 9.459992 2.557575 1.113266 3.424723 3.025431 2.164486 4.608074 5.003920 5.381550 6.063131 7.499101 6.682534 7.229748 8.910023 10.837281 11.774228 11.377026 13.096726 12.744811 13.550420 3.615095 2.396249 1.783955 0.000000 5.670345 11.439426 2.124517 11.806148 3.422924 2.589322 1.114368 4.448988 2.641425 2.166083 6.851482 7.202665 7.973938 9.499532 8.579961 9.224610 10.936518 13.224940 13.947239 14.005709 15.333621 15.386423 16.012974 3.614613 4.020602 2.772402 3.665296 0.000000 4.986380 11.112197 2.185287 11.316187 2.730816 2.894372 1.111328 4.129785 3.737160 2.179800 6.294940 6.970395 7.186968 9.043812 8.348736 8.522828 10.520163 12.746847 13.536381 13.469642 14.920808 14.861104 15.544510 2.537713 3.113226 2.686819 3.797721 1.784436 0.000000 2.098367 7.196486 2.678378 7.270913 2.212549 3.118634 4.093855 1.101736 3.976983 4.499731 2.737834 2.861866 4.038493 5.131444 4.201522 5.063216 6.537998 8.666808 9.473219 9.395378 10.830459 10.763460 11.423643 3.116281 2.600888 3.991601 2.564518 4.727399 4.695035 0.000000 2.104344 6.943163 2.762442 7.481451 2.206341 3.912319 3.695977 1.101935 4.715736 3.467265 2.715445 2.825188 4.016602 5.099231 4.159756 5.034284 6.493526 8.880161 9.502152 9.799447 10.894114 11.151990 11.655295 2.498324 3.108725 4.737856 3.827640 4.502037 4.364724 1.813641 0.000000 6.332499 11.883448 2.829839 12.085913 4.268796 2.190877 2.876004 5.015871 1.096080 4.029304 7.405686 7.572887 8.613860 9.930164 8.909790 9.794203 11.325827 13.470550 14.253265 14.156926 15.605082 15.518193 16.203360 4.911201 4.622751 2.516890 3.092825 2.074735 3.478338 4.822454 5.259397 0.000000 5.527731 10.509017 2.667673 10.767439 3.942877 2.178728 3.414533 4.138587 1.098811 4.272734 6.375047 6.290958 7.682624 8.671180 7.550009 8.725732 9.994221 12.113765 12.849125 12.830736 14.180106 14.163784 14.798951 4.796591 4.412535 3.096766 2.564187 3.030717 4.279256 3.670183 4.323372 1.762277 0.000000 6.291986 11.617261 3.435375 11.565783 4.587589 2.176707 4.106819 5.093872 1.094895 5.355306 7.246890 7.361065 8.417570 9.615820 8.621809 9.523100 10.963948 12.905206 13.775386 13.463960 15.080150 14.799352 15.564358 5.496954 4.656547 2.557477 2.457520 3.619210 4.617769 4.564350 5.577222 1.770882 1.773640 0.000000 4.289115 9.560016 2.827455 10.192971 2.841678 4.273044 2.192534 3.513494 5.013732 1.095751 5.315879 5.806222 6.243840 7.795099 7.067667 7.424724 9.180902 11.589750 12.172157 12.511649 13.563476 13.866019 14.358501 2.160112 3.775690 4.625172 4.906438 3.096371 2.528092 4.400282 3.128357 4.920007 5.009293 6.072503 0.000000 4.916635 9.786323 2.677874 10.573801 3.388059 3.988018 2.177785 3.724059 4.199997 1.098624 5.805663 5.917635 6.985204 8.160363 7.176581 8.067405 9.497641 11.953618 12.471438 12.925026 13.860466 14.265948 14.705218 3.259950 4.439566 4.616026 4.693600 2.554543 3.097564 4.272818 3.151336 4.033850 3.918625 5.292408 1.763393 0.000000 5.899214 11.142129 3.436661 11.849570 4.083153 4.615204 2.176140 4.905674 4.923180 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12.062155 3.402711 2.549411 1.104875 4.520941 2.723078 2.161851 6.963710 7.290575 8.130697 9.652210 8.675335 9.386358 11.078784 13.471615 14.152095 14.325218 15.563107 15.719047 16.308462 3.592171 3.922693 2.679420 3.622396 0.000000 5.039570 11.241296 2.163308 11.521214 2.705917 2.945670 1.119409 4.158093 3.876697 2.189659 6.382948 7.039501 7.335771 9.199245 8.439310 8.685228 10.682802 12.942053 13.757582 13.666123 15.154583 15.071961 15.779294 2.543494 2.984699 2.746210 3.800862 1.781523 0.000000 2.125957 7.039213 2.712331 7.535459 2.192257 2.989958 4.146135 1.108585 3.881258 4.708825 2.766039 2.862460 4.091284 5.187351 4.209213 5.118549 6.578620 8.925958 9.622882 9.799094 11.021076 11.174392 11.741355 3.088664 2.574072 3.845206 2.337371 4.766275 4.682542 0.000000 2.132640 6.947991 2.757969 7.628261 2.179727 3.775570 3.780873 1.106802 4.576011 3.727996 2.765233 2.861213 4.082257 5.185620 4.205480 5.110465 6.574284 9.014635 9.630789 9.966484 11.041251 11.333648 11.832527 2.468521 3.092814 4.649231 3.603544 4.576557 4.422193 1.803028 0.000000 6.370216 11.483008 2.841571 12.244354 4.280765 2.206479 2.939642 4.987072 1.104868 3.993807 7.391368 7.433021 8.679833 9.864419 8.742233 9.815312 11.206159 13.618586 14.214932 14.528704 15.612180 15.895532 16.412513 4.927515 4.664217 2.571043 3.100776 2.149255 3.647764 4.737933 5.126856 0.000000 5.531146 9.953731 2.776874 10.864763 3.968438 2.182583 3.586410 4.106972 1.103922 4.412325 6.302592 6.087465 7.665455 8.513115 7.303125 8.652163 9.769894 12.199909 12.710826 13.177305 14.094487 14.512896 14.948685 4.808213 4.467909 3.107479 2.511097 3.254931 4.475159 3.589779 4.174629 1.785659 0.000000 6.330357 11.110476 3.477094 11.781142 4.610774 2.186763 4.151710 5.065064 1.105952 5.379347 7.221254 7.199605 8.472662 9.523931 8.425542 9.526693 10.809367 13.119430 13.736052 13.981262 15.102252 15.323116 15.857449 5.524696 4.710791 2.513288 2.494168 3.642003 4.706500 4.472402 5.450838 1.783229 1.796577 0.000000 4.481886 9.940669 2.825012 10.468129 2.905768 4.277537 2.205825 3.679250 5.020011 1.105448 5.563694 6.052662 6.528649 8.118613 7.340066 7.735106 9.518062 11.846377 12.519941 12.694244 13.907769 14.063947 14.637859 2.197119 3.804280 4.681872 4.888871 3.099193 2.576130 4.542514 3.318002 4.881286 5.062395 6.081260 0.000000 5.307773 10.247885 2.776429 11.105994 3.573956 3.990861 2.182053 4.114669 4.166176 1.103879 6.260049 6.388203 7.447831 8.675139 7.658563 8.556579 10.009546 12.469181 13.002968 13.443787 14.402666 14.798878 15.254364 3.376500 4.573087 4.606608 4.735124 2.501604 3.106518 4.648928 3.572937 3.855745 4.013091 5.266925 1.786883 0.000000 6.101093 11.584334 3.472823 12.201401 4.129931 4.634871 2.187960 5.123323 5.017603 1.105994 7.237432 7.648909 8.255344 9.821536 8.959957 9.479294 11.216470 13.583394 14.228035 14.449272 15.621861 15.822015 16.381002 3.629069 4.895429 4.852502 5.529844 2.502688 2.508173 5.798579 4.811316 4.495306 5.215979 6.042791 1.783568 1.796325 0.000000 2.785326 4.883960 4.725278 5.841859 4.122753 5.233800 5.983733 2.597484 5.817071 6.041580 2.194238 1.093656 3.455315 3.447605 2.166826 3.921879 4.660996 7.164776 7.648442 8.240610 9.052955 9.555828 9.927540 4.623743 4.663733 6.174906 4.626570 6.641510 6.636533 2.366869 2.367043 6.619415 5.180770 6.421634 5.664286 5.716331 7.129839 0.000000 2.560755 5.848183 6.199063 5.018755 4.767419 6.854779 7.148049 4.037066 8.151204 7.303085 2.167061 3.438639 1.094080 3.459800 3.911482 2.184352 4.769906 6.354877 7.475932 6.779310 8.748377 8.167694 9.067157 4.720687 4.613015 7.234065 6.255619 8.147487 7.136501 4.524872 4.506286 8.876254 8.050737 8.721807 6.488747 7.618120 8.196767 4.349021 0.000000 4.663289 2.485114 7.226490 3.991966 6.514870 7.675105 8.466335 4.983958 8.192404 8.405491 3.440915 2.180478 3.912338 2.157280 1.094897 3.422274 2.641994 5.109573 5.332896 6.364633 6.709514 7.551735 7.709748 6.909025 6.935085 8.590578 6.961083 9.138417 9.089467 4.755588 4.746826 9.034574 7.479285 8.688067 7.921107 8.028079 9.464304 2.505799 5.006028 0.000000 4.527802 4.085732 8.254337 2.686772 6.930542 8.850922 9.311815 5.856578 9.976395 9.337816 3.424596 3.924330 2.147764 2.202875 3.445954 1.097353 2.859603 3.929174 5.111174 4.345841 6.320428 5.728077 6.595117 6.962051 6.892688 9.371497 8.128672 10.271158 9.446777 6.117535 6.092589 10.786535 9.681740 10.495011 8.514507 9.461443 10.275274 5.017813 2.486887 4.343014 0.000000 6.119479 3.223804 9.740862 1.021819 8.523484 10.178948 10.921932 7.297483 11.164432 10.994125 4.855606 4.877352 3.848678 2.533581 3.897948 2.515349 2.065217 2.071707 3.377866 2.524133 4.516137 3.930191 4.750837 8.702696 8.482453 10.764590 9.342588 11.809853 11.148038 7.322866 7.501167 12.060462 10.769166 11.575568 10.241615 10.999078 11.984048 5.897379 4.377548 4.412081 2.017510 0.000000 8.498854 2.192954 11.680897 2.747183 10.739855 12.157458 12.872829 9.280485 12.788296 12.707451 7.103995 6.395565 6.628966 4.281767 4.995948 5.295967 2.791172 2.174105 1.091076 3.442388 2.189368 3.928725 3.457574 10.962233 10.994666 12.975777 11.365920 13.646175 13.365550 9.177052 9.115052 13.657384 12.110427 13.223182 12.040903 12.405241 13.711281 7.069732 7.471264 4.649137 5.264145 3.748337 0.000000 8.232046 4.891796 11.897709 2.635817 10.627906 12.290771 13.060619 9.483650 13.322747 13.156974 7.045524 7.153533 5.905666 4.803319 6.155139 4.664678 4.031278 2.187444 3.452975 1.098404 3.911344 2.173904 3.441381 10.770527 10.482674 12.799593 11.423406 13.969209 13.205197 9.510000 9.739890 14.237684 12.971078 13.679306 12.365165 13.216544 14.120256 8.171104 6.192364 6.563701 3.870014 2.281349 4.349076 0.000000 10.904237 4.702455 14.168853 4.662047 13.193295 14.618124 15.363362 11.753115 15.254630 15.191453 9.512036 8.880230 8.892662 6.667534 7.485197 7.505519 5.167229 3.432789 2.164640 3.908881 1.095950 3.433868 2.177365 13.396861 13.395978 15.411474 13.794608 16.147703 15.827647 11.642461 11.613589 16.142435 14.578304 15.649352 14.496630 14.898725 16.183602 9.571519 9.626422 7.140100 7.238577 5.487797 2.510317 5.007284 0.000000 10.687321 6.417626 14.335572 4.596293 13.090632 14.715615 15.508756 11.902828 15.691232 15.558111 9.458971 9.431024 8.359554 7.007283 8.295409 7.068004 5.925576 3.446762 3.933415 2.169436 3.436226 1.095706 2.182442 13.229647 12.967136 15.249721 13.828391 16.408668 15.680364 11.894461 12.099356 16.622174 15.286843 16.021911 14.756617 15.569309 16.520337 10.400915 8.664045 8.503274 6.293814 4.610252 5.024367 2.493438 4.345593 0.000000 11.844848 6.362552 15.355313 5.358623 14.231966 15.765825 16.552347 12.897021 16.569245 16.480363 10.504155 10.158834 9.611924 7.752362 8.844799 8.220697 6.369323 3.937673 3.454339 3.441643 2.183995 2.183326 1.095150 14.401118 14.267727 16.435789 14.892250 17.401710 16.873018 12.829021 12.920695 17.492697 16.015838 16.921174 15.718065 16.332184 17.462488 11.002144 10.131985 8.750765 7.656976 5.825181 4.362979 4.346397 2.514638 2.519869 0.000000 0.9757145 0.0601425 0.0592284 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= 254 254 254 254 254 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 88126 LenC2= 12425 LenP2D= 38346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.43D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 252 252 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -996.586794671097 -996.736062859171 -0.149268188074 -996.853110717966 -0.117047858795 -995.972946200500 0.880164517466 -996.949467949058 -0.976521748558 -997.020688179858 -0.071220230800 -997.031234422808 -0.010546242949 -997.031768307400 -0.000533884592 -997.031871338760 -0.000103031361 -997.031882200238 -0.000010861477 -997.031922260162 -0.000040059924 -997.031921847809 0.000000412353 -997.031922738410 -0.000000890600 -997.031922799846 -0.000000061436 -997.031922846060 -0.000000046214 -997.031922847850 -0.000000001790 -997.031922847920 -0.000000000070 -997.031922847952 -0.000000000032 -997.031922848 18 9.928157841010e+02 -5.753503338544e+03 2.047594834117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57904455e+00 -2.95173107e-01 1.28008794e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010495795 -0.004450674 0.002377805 -0.018842878 0.030099279 -0.065441466 0.009877151 -0.015290428 0.011188686 -0.004775601 -0.000581566 -0.003386605 0.001275034 0.010952979 -0.008261182 -0.007396113 0.006218626 -0.006334838 -0.000410467 0.012213849 0.000187466 -0.000334691 -0.017482213 0.004938334 0.000968990 0.004051988 0.001407041 0.001318127 0.001343492 -0.003545880 -0.006576011 -0.011601027 0.003875353 0.004044440 0.002979710 -0.001101272 0.001982624 0.001756834 -0.000863141 -0.007447209 0.003794299 -0.001879013 -0.003388792 0.007486643 -0.004800152 -0.009335295 -0.005167499 0.004520898 0.012081046 -0.027084245 0.065418464 0.019243686 -0.003866505 0.003742860 0.004480603 0.004152973 -0.015840512 0.001521807 0.000339883 -0.001214865 -0.006470717 0.002102308 -0.004755784 -0.004425881 -0.002554658 0.010226193 -0.011026325 0.001343575 -0.000684251 -0.000109247 0.005684455 0.001202436 0.000847711 0.003269681 0.001044598 0.001305227 -0.003853232 0.000747957 0.002445254 -0.001116333 -0.003562654 -0.005134377 -0.003503651 -0.001232016 -0.000148489 -0.003486035 0.002603672 0.004059594 0.004227154 0.001108523 0.004256293 0.002761203 -0.001766110 0.005487434 -0.000917069 -0.000838568 -0.004016887 0.000814490 -0.001595146 0.002285859 0.002293352 0.006695634 -0.003726049 -0.005154427 -0.000887585 -0.000122358 0.004443871 0.000882229 0.005553055 -0.003093603 -0.003599902 0.004094560 0.003743313 -0.000502605 0.002583273 -0.002909385 0.000840629 -0.001233584 0.000431213 -0.000527085 -0.002307327 -0.002167732 0.000193217 0.002294645 0.000628932 -0.001812845 -0.000717640 -0.001143225 0.004487767 0.005077361 -0.002243541 0.005382487 -0.001707811 0.001107092 -0.003115693 -0.001955201 -0.000978289 0.003798851 -0.005970620 0.000404140 0.000678072 0.065441466 0.010090098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.048599726328 -997.048610176454 -0.000010450126 -997.048609982830 0.000000193623 -997.048610213459 -0.000000230629 -997.048610219831 -0.000000006371 -997.048610221776 -0.000000001945 -997.048610221990 -0.000000000214 -997.048610222043 -0.000000000053 -997.048610222 8 9.919657983517e+02 -5.714871948439e+03 2.028675143815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 46 H 1S 2S 47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|46 H 1S|2S|47 H 1S|2S 1.13232 0.85936 0.94366 0.90724 0.96789 1.18434 1.27994 0.16719 0.37408 0.44654 1.13251 0.85920 0.97082 0.86685 1.30912 1.02724 1.04333 0.44251 0.29114 0.33039 1.15938 0.83096 0.82614 0.75454 0.92125 1.04091 1.05025 0.09522 0.21228 0.22028 1.15913 0.83111 0.82145 0.75927 0.96938 1.07284 1.07917 0.14588 0.32119 0.31925 1.17431 0.81415 0.73034 0.65648 0.81712 0.87406 0.94788 0.03554 0.13790 0.21529 1.17437 0.81426 0.73479 0.61583 0.92750 0.86636 0.82467 0.16233 0.08941 0.11908 1.17436 0.81427 0.73447 0.61419 0.83971 0.90850 0.87289 0.12675 0.16222 0.07771 1.17446 0.81406 0.75141 0.61864 0.76828 0.85237 0.95318 0.03565 0.12414 0.20600 1.17426 0.81435 0.72703 0.67583 0.91205 0.87515 0.91797 0.20715 0.15217 0.21356 1.17426 0.81434 0.72719 0.67827 0.91603 0.92400 0.86439 0.21470 0.22945 0.12794 1.17448 0.81402 0.77976 0.29730 0.78609 0.92505 0.81504 -0.07101 -0.04151 0.15594 1.17431 0.81411 0.74553 0.54351 0.93682 0.89096 0.81295 0.07087 0.11040 0.25094 1.17433 0.81409 0.74786 0.55370 0.90886 0.91591 0.80545 0.05413 0.18696 0.23709 1.17432 0.81392 0.74850 0.48057 0.89608 0.89830 0.82278 -0.06039 -0.20595 0.18036 1.17440 0.81395 0.75251 0.58848 0.91409 0.92705 0.76186 0.03791 0.18057 0.20295 1.17439 0.81403 0.75023 0.55407 0.92780 0.90429 0.77916 0.11875 0.06375 0.23279 1.17451 0.81397 0.78730 0.25388 0.89830 0.80823 0.78536 0.10314 0.11729 0.12608 1.17440 0.81411 0.76714 0.30126 0.80742 0.88552 0.87443 -0.11674 -0.01690 0.01678 1.17436 0.81409 0.75273 0.54930 0.92707 0.85401 0.84253 0.03712 0.19163 0.20523 1.17434 0.81412 0.74693 0.54943 0.92255 0.85703 0.84742 0.12819 0.20481 0.20780 1.17442 0.81412 0.75599 0.53308 0.91944 0.84809 0.83336 0.00097 0.16498 0.16990 1.17442 0.81416 0.75676 0.51263 0.91464 0.85029 0.83841 0.00622 0.15675 0.17443 1.17440 0.81419 0.75365 0.52816 0.93619 0.84057 0.83109 0.15025 0.10531 0.12305 0.51544 0.26060 0.51188 0.26981 0.51251 0.29417 0.51813 0.27576 0.51792 0.27552 0.51302 0.29614 0.51504 0.27367 0.51293 0.25753 0.51233 0.27829 0.50894 0.26532 0.50926 0.28098 0.51233 0.27767 0.50902 0.26341 0.50926 0.28127 0.51546 0.22912 0.51155 0.23591 0.50937 0.21720 0.51773 0.27307 0.49853 0.19580 0.50538 0.18458 0.51596 0.26809 0.51580 0.25857 0.51616 0.25925 0.51578 0.25648 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.262575 -0.273100 -0.111202 -0.478670 -0.403056 -0.328604 -0.325070 -0.298175 -0.669516 -0.670564 0.364849 -0.350396 -0.398382 0.251511 -0.353764 -0.319279 0.131936 0.492574 -0.348076 -0.452628 -0.214355 -0.198703 -0.256854 0.223968 0.218315 0.193326 0.206108 0.206565 0.190843 0.211289 0.229537 0.209386 0.225735 0.209761 0.209998 0.227572 0.209468 0.255422 0.252533 0.273434 0.209207 0.305668 0.310042 0.215950 0.225631 0.224594 0.227746 0.00000 1.49353154e+00 -8.29377020e-01 9.49385959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7962 -2.1081 2.4131 4.9677 -111.9933 -136.2497 -140.8021 8.8982 -5.9304 -2.7013 17.6884 -6.5680 -11.1204 8.8982 -5.9304 -2.7013 -15.8877 3.8121 32.3449 -23.8969 -23.0154 42.1050 -15.4961 -0.4878 16.6084 32.9389 -19916.6345 -1005.3887 -761.1760 -58.7851 56.9733 36.5469 19.0097 99.5473 35.9316 -3892.7206 -3849.9862 -282.9577 -115.6698 15.0836 38.1245 0 -997.0486102 9.073E-9 3.874E-5 13.1508964,-4.8831508,-8.2677456,6.6155742,-4.4091333,-2.0083333 C01 [X(C19H24N2O2)] 1.4935315 -0.829377 0.949386 @ 0.000089808 -0.000007100 0.000008363 -0.000009560 0.000132723 -0.000094812 0.000032146 -0.000018323 -0.000022125 -0.000064609 0.000024445 -0.000055878 0.000002100 0.000020808 0.000009287 -0.000005206 -0.000033850 -0.000028003 -0.000048031 0.000018553 0.000043005 -0.000032761 -0.000010719 0.000015137 0.000001172 0.000036937 -0.000011767 -0.000030388 -0.000021421 -0.000012056 -0.000113642 0.000039294 -0.000011635 0.000041322 -0.000009124 0.000000545 0.000087458 0.000003764 -0.000002892 0.000019468 0.000113311 -0.000081563 -0.000029514 -0.000029745 0.000005162 -0.000033322 -0.000067426 0.000031040 0.000059108 -0.000228256 0.000160291 0.000005069 -0.000048583 0.000049461 -0.000059157 0.000026953 -0.000046239 0.000000174 -0.000003143 0.000005855 0.000004767 -0.000004749 0.000011251 -0.000007835 0.000022153 0.000001288 0.000013937 -0.000007659 -0.000005169 0.000006983 -0.000017073 -0.000015028 -0.000000643 -0.000004799 -0.000001963 -0.000002737 0.000017817 0.000012958 0.000001226 0.000006515 0.000010122 0.000006344 -0.000003534 -0.000007101 0.000006114 0.000001349 -0.000007872 -0.000001227 0.000010599 -0.000005820 0.000000734 -0.000006293 0.000001742 -0.000013122 0.000003779 -0.000000893 0.000012781 -0.000000800 0.000004745 0.000003375 -0.000002630 -0.000017979 0.000016098 0.000003684 0.000000467 0.000005984 -0.000018680 0.000006245 0.000000654 -0.000007768 0.000004424 -0.000001461 -0.000009172 0.000000197 -0.000016027 0.000008847 0.000008727 0.000009603 -0.000010870 0.000008158 -0.000011391 0.000041837 -0.000007677 0.000041865 0.000016039 0.000019114 0.000004652 0.000001719 0.000021588 0.000003153 0.000023746 -0.000004729 0.000000404 -0.000011257 -0.000003090 -0.000001030 0.000011425 -0.000000856 0.000005161 -0.000003324 0.000005976 288.2154999999998 AuxInfo=1/0/N:9,10,6,7,23,21,22,19,20,15,16,12,13,5,8,14,18,11,17,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s11;;s12s14;s13s14;s2s4s14;s4;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000201620 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:9,10,6,7,23,21,22,19,20,15,16,12,13,5,8,14,18,11,17,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s11;;s12s14;s13s14;s2s4s14;s4;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25412.inp" -scrdir="/scratch/" chk=000201620-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 000201620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000063 0.101308 0.021799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.716425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1697.1823708003 278 648 278 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:9,10,6,7,23,21,22,19,20,15,16,12,13,5,8,14,18,11,17,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s11;;s12s14;s13s14;s2s4s14;s4;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.472262 0.000000 3.735355 9.517049 0.000000 6.492857 2.348657 10.010469 0.000000 2.417284 8.628588 1.483198 8.873649 0.000000 4.452922 10.016558 1.489170 10.471728 2.473453 0.000000 4.829528 10.711589 1.487363 11.203996 2.485854 2.490898 0.000000 1.478979 7.144558 2.468197 7.548783 1.534369 3.246007 3.701851 0.000000 5.667682 10.633705 2.528423 11.352781 3.805181 1.540341 3.175062 4.311081 0.000000 5.095678 10.564061 2.521737 11.198624 3.154953 3.820565 1.540325 4.046842 4.310951 0.000000 1.395719 5.091095 4.919004 5.146509 3.733183 5.554991 6.075737 2.466641 6.613005 6.209720 0.000000 2.493041 4.248811 5.288752 4.897570 4.407348 5.840317 6.524984 2.903728 6.615800 6.578594 1.419718 0.000000 2.380480 4.872347 6.110862 4.331355 4.785276 6.741489 7.180460 3.741007 7.903784 7.289892 1.419076 2.457038 0.000000 4.237873 2.425621 7.622699 2.452133 6.549472 8.155490 8.812493 5.163066 9.014410 8.797884 2.845247 2.464691 2.460703 0.000000 3.751276 2.847541 6.688785 3.710750 5.806023 7.194885 7.919341 4.310487 7.899167 7.903649 2.441152 1.407709 2.817789 1.417117 0.000000 3.679424 3.716244 7.350666 2.938146 6.095434 7.937095 8.462992 4.910048 8.996297 8.500771 2.444887 2.828331 1.404255 1.424036 2.439084 0.000000 5.740739 1.271568 9.063900 1.398861 8.035104 9.561962 10.262212 6.619670 10.338353 10.197488 4.346863 3.809086 3.866853 1.503649 2.494171 2.590439 0.000000 7.914950 2.986206 11.422964 1.422778 10.295876 11.867265 12.618493 8.962404 12.715918 12.586470 6.567656 6.264548 5.728635 3.832620 5.007783 4.330926 2.544896 0.000000 8.790485 2.909908 12.142446 2.503943 11.112493 12.599920 13.340533 9.702117 13.323897 13.227229 7.404480 6.870548 6.741696 4.564442 5.506060 5.352083 3.083072 1.421590 0.000000 8.641510 4.385176 12.256677 2.427575 11.047407 12.668194 13.439532 9.808198 13.611957 13.470041 7.368282 7.275897 6.345850 4.843569 6.128616 5.004180 3.773942 1.422804 2.457555 0.000000 10.172840 4.272861 13.550108 3.772439 12.509284 13.992571 14.748581 11.107440 14.711910 14.627730 8.792562 8.280741 8.072328 5.960519 6.915251 6.671966 4.489670 2.444497 1.411768 2.812943 0.000000 10.046274 5.384047 13.651625 3.729785 12.452092 14.053161 14.837262 11.199984 14.970680 14.845990 8.763780 8.619002 7.749439 6.178558 7.419056 6.401541 4.990692 2.457793 2.837737 1.408748 2.438958 0.000000 10.751146 5.348104 14.261457 4.263593 13.137094 14.679542 15.458146 11.802611 15.493602 15.395356 9.409193 9.072344 8.526538 6.660288 7.768057 7.133296 5.289505 2.842528 2.463651 2.448260 1.413786 1.414763 0.000000 2.668274 8.885139 2.129483 9.069023 1.103910 3.375966 2.513454 2.155564 4.641812 2.761265 3.983636 4.792967 4.872838 6.778454 6.147097 6.209286 8.263945 10.483168 11.316005 11.207864 12.703418 12.608230 13.310160 0.000000 2.588107 8.947394 2.170731 8.940326 1.114330 2.597568 3.097787 2.173419 4.109468 4.030411 3.933915 4.795322 4.791720 6.743552 6.146780 6.142976 8.236814 10.356993 11.275777 10.992468 12.649793 12.399914 13.178195 1.779822 0.000000 5.009703 10.865020 2.162977 11.141299 2.935905 1.119545 2.702080 4.001438 2.189957 4.211541 6.212398 6.674452 7.271295 8.887980 8.033742 8.530539 10.322098 12.541792 13.355252 13.254238 14.737605 14.646238 15.350474 3.699698 2.712547 0.000000 3.947927 9.262979 2.106946 9.646772 2.518179 1.106607 3.407056 2.881912 2.163140 4.617332 4.918698 5.171200 6.080554 7.400674 6.471922 7.212443 8.778726 11.025387 11.775828 11.802321 13.153179 13.176353 13.812834 3.588432 2.439136 1.780654 0.000000 5.758547 11.466262 2.104581 12.062156 3.402710 2.549412 1.104875 4.520941 2.723078 2.161851 6.963710 7.290575 8.130697 9.652211 8.675336 9.386358 11.078784 13.471615 14.152095 14.325218 15.563107 15.719047 16.308462 3.592170 3.922693 2.679420 3.622396 0.000000 5.039569 11.241296 2.163307 11.521213 2.705917 2.945670 1.119409 4.158092 3.876697 2.189659 6.382948 7.039500 7.335771 9.199245 8.439309 8.685227 10.682802 12.942052 13.757581 13.666122 15.154582 15.071960 15.779294 2.543493 2.984699 2.746210 3.800861 1.781523 0.000000 2.125957 7.039214 2.712331 7.535459 2.192257 2.989958 4.146134 1.108586 3.881258 4.708825 2.766039 2.862460 4.091285 5.187352 4.209213 5.118549 6.578620 8.925958 9.622882 9.799095 11.021076 11.174393 11.741355 3.088664 2.574072 3.845206 2.337371 4.766275 4.682541 0.000000 2.132640 6.947991 2.757969 7.628262 2.179727 3.775569 3.780873 1.106802 4.576011 3.727996 2.765234 2.861212 4.082257 5.185621 4.205480 5.110465 6.574284 9.014635 9.630789 9.966485 11.041251 11.333648 11.832527 2.468521 3.092814 4.649231 3.603544 4.576556 4.422192 1.803028 0.000000 6.370216 11.483008 2.841571 12.244354 4.280765 2.206479 2.939641 4.987072 1.104867 3.993807 7.391368 7.433020 8.679833 9.864419 8.742232 9.815311 11.206159 13.618586 14.214931 14.528704 15.612180 15.895532 16.412512 4.927514 4.664217 2.571043 3.100776 2.149255 3.647763 4.737932 5.126856 0.000000 5.531146 9.953731 2.776874 10.864764 3.968438 2.182583 3.586409 4.106972 1.103923 4.412325 6.302593 6.087465 7.665456 8.513116 7.303126 8.652163 9.769895 12.199910 12.710826 13.177306 14.094487 14.512897 14.948685 4.808212 4.467909 3.107479 2.511098 3.254931 4.475159 3.589779 4.174630 1.785659 0.000000 6.330357 11.110477 3.477094 11.781142 4.610774 2.186763 4.151709 5.065064 1.105952 5.379347 7.221255 7.199605 8.472662 9.523931 8.425543 9.526693 10.809367 13.119430 13.736052 13.981262 15.102252 15.323116 15.857449 5.524695 4.710791 2.513287 2.494167 3.642003 4.706499 4.472402 5.450838 1.783229 1.796577 0.000000 4.481886 9.940669 2.825012 10.468130 2.905768 4.277537 2.205825 3.679251 5.020011 1.105448 5.563694 6.052661 6.528650 8.118614 7.340066 7.735106 9.518062 11.846378 12.519941 12.694245 13.907769 14.063948 14.637860 2.197120 3.804280 4.681872 4.888871 3.099193 2.576130 4.542514 3.318002 4.881286 5.062395 6.081260 0.000000 5.307774 10.247886 2.776429 11.105995 3.573956 3.990861 2.182053 4.114669 4.166176 1.103879 6.260050 6.388203 7.447832 8.675140 7.658563 8.556579 10.009546 12.469182 13.002968 13.443787 14.402666 14.798878 15.254364 3.376501 4.573088 4.606608 4.735125 2.501604 3.106518 4.648928 3.572937 3.855745 4.013091 5.266925 1.786883 0.000000 6.101092 11.584334 3.472822 12.201401 4.129930 4.634871 2.187960 5.123322 5.017603 1.105994 7.237432 7.648908 8.255344 9.821536 8.959957 9.479294 11.216470 13.583394 14.228034 14.449272 15.621861 15.822015 16.381001 3.629068 4.895429 4.852502 5.529844 2.502688 2.508173 5.798579 4.811316 4.495305 5.215978 6.042790 1.783568 1.796325 0.000000 2.785326 4.883960 4.725278 5.841860 4.122753 5.233800 5.983733 2.597485 5.817072 6.041580 2.194238 1.093656 3.455316 3.447606 2.166826 3.921879 4.660996 7.164776 7.648442 8.240610 9.052955 9.555828 9.927541 4.623742 4.663732 6.174905 4.626571 6.641509 6.636533 2.366869 2.367043 6.619414 5.180770 6.421634 5.664286 5.716331 7.129839 0.000000 2.560755 5.848183 6.199063 5.018755 4.767419 6.854778 7.148049 4.037065 8.151204 7.303085 2.167061 3.438638 1.094080 3.459800 3.911482 2.184352 4.769906 6.354877 7.475932 6.779310 8.748376 8.167695 9.067157 4.720687 4.613014 7.234064 6.255619 8.147486 7.136500 4.524872 4.506285 8.876254 8.050737 8.721806 6.488747 7.618119 8.196766 4.349020 0.000000 4.663289 2.485114 7.226490 3.991967 6.514870 7.675105 8.466334 4.983958 8.192404 8.405491 3.440915 2.180479 3.912338 2.157280 1.094897 3.422275 2.641994 5.109574 5.332896 6.364634 6.709514 7.551735 7.709748 6.909025 6.935084 8.590577 6.961084 9.138417 9.089466 4.755588 4.746826 9.034574 7.479285 8.688067 7.921107 8.028079 9.464303 2.505799 5.006029 0.000000 4.527803 4.085733 8.254337 2.686772 6.930542 8.850922 9.311815 5.856578 9.976395 9.337816 3.424596 3.924331 2.147763 2.202875 3.445954 1.097354 2.859604 3.929175 5.111174 4.345841 6.320428 5.728077 6.595117 6.962051 6.892687 9.371497 8.128672 10.271158 9.446777 6.117535 6.092589 10.786535 9.681741 10.495011 8.514507 9.461444 10.275274 5.017814 2.486887 4.343015 0.000000 6.119479 3.223804 9.740862 1.021819 8.523484 10.178947 10.921932 7.297483 11.164432 10.994125 4.855606 4.877352 3.848678 2.533581 3.897948 2.515349 2.065217 2.071708 3.377866 2.524133 4.516137 3.930191 4.750837 8.702696 8.482452 10.764589 9.342589 11.809853 11.148037 7.322867 7.501167 12.060461 10.769167 11.575569 10.241616 10.999079 11.984048 5.897379 4.377548 4.412082 2.017510 0.000000 8.498855 2.192955 11.680898 2.747184 10.739855 12.157458 12.872830 9.280486 12.788297 12.707452 7.103995 6.395566 6.628966 4.281767 4.995949 5.295967 2.791173 2.174105 1.091075 3.442388 2.189368 3.928725 3.457574 10.962234 10.994666 12.975777 11.365921 13.646175 13.365550 9.177053 9.115053 13.657384 12.110428 13.223183 12.040903 12.405242 13.711281 7.069733 7.471264 4.649138 5.264146 3.748337 0.000000 8.232047 4.891796 11.897709 2.635816 10.627907 12.290772 13.060620 9.483651 13.322748 13.156974 7.045524 7.153533 5.905666 4.803319 6.155140 4.664678 4.031278 2.187444 3.452975 1.098403 3.911343 2.173904 3.441381 10.770527 10.482674 12.799593 11.423407 13.969209 13.205197 9.510001 9.739891 14.237684 12.971079 13.679306 12.365166 13.216544 14.120255 8.171105 6.192364 6.563702 3.870014 2.281349 4.349076 0.000000 10.904237 4.702455 14.168854 4.662047 13.193296 14.618124 15.363362 11.753115 15.254631 15.191453 9.512036 8.880230 8.892661 6.667534 7.485197 7.505519 5.167229 3.432788 2.164640 3.908881 1.095951 3.433868 2.177365 13.396861 13.395978 15.411473 13.794609 16.147703 15.827647 11.642461 11.613589 16.142435 14.578305 15.649353 14.496630 14.898725 16.183601 9.571519 9.626422 7.140100 7.238577 5.487797 2.510317 5.007284 0.000000 10.687321 6.417627 14.335572 4.596293 13.090633 14.715614 15.508756 11.902828 15.691232 15.558111 9.458970 9.431024 8.359554 7.007283 8.295409 7.068004 5.925575 3.446762 3.933415 2.169436 3.436225 1.095706 2.182442 13.229647 12.967136 15.249720 13.828391 16.408668 15.680363 11.894462 12.099356 16.622174 15.286843 16.021911 14.756617 15.569309 16.520337 10.400915 8.664045 8.503274 6.293814 4.610252 5.024366 2.493438 4.345593 0.000000 11.844848 6.362552 15.355313 5.358623 14.231966 15.765824 16.552346 12.897021 16.569245 16.480363 10.504155 10.158834 9.611924 7.752361 8.844799 8.220697 6.369323 3.937673 3.454339 3.441643 2.183994 2.183325 1.095150 14.401118 14.267726 16.435789 14.892250 17.401709 16.873017 12.829021 12.920695 17.492697 16.015838 16.921174 15.718065 16.332184 17.462488 11.002144 10.131986 8.750765 7.656976 5.825181 4.362978 4.346396 2.514638 2.519870 0.000000 C19H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:9,10,6,7,23,21,22,19,20,15,16,12,13,5,8,14,18,11,17,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s11;;s12s14;s13s14;s2s4s14;s4;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9757145 0.0601425 0.0592284 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= 88126 LenC2= 12425 LenP2D= 38346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.43D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 251 251 251 252 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -996.614438312642 -996.750101229532 -0.135662916890 -996.822464148434 -0.072362918902 -996.206264880572 0.616199267863 -996.999859517513 -0.793594636942 -997.043031607249 -0.043172089736 -997.048308666366 -0.005277059116 -997.048525289570 -0.000216623204 -997.048597585473 -0.000072295903 -997.048619091401 -0.000021505928 -997.048617271553 0.000001819848 -997.048619718360 -0.000002446807 -997.048619680797 0.000000037563 -997.048619745913 -0.000000065116 -997.048619748401 -0.000000002488 -997.048619748568 -0.000000000167 -997.048619748642 -0.000000000073 -997.048619749 17 9.919658068034e+02 -5.714871920223e+03 2.028675122871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762875020. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 7.66D+02 1.82D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.64D+02 2.25D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 5.88D-01 8.51D-02. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.99D-04 1.03D-03. 82 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 3.60D-08 2.28D-05. 7 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.91D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.18D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 655 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.165 0.334 203.920 -4.108 19.452 141.651 611.874 8.085 435.169 -5.066 71.997 228.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3953.300S Fri Nov 3 19:17:13 2017 -18.80008 -18.73306 -14.04118 -13.99347 -10.00508 -9.97660 -9.95657 -9.95317 -9.92758 -9.92535 -9.92498 -9.92337 -9.92120 -9.91532 -9.91490 -9.91485 -9.90861 -9.90710 -9.90247 -9.90041 -9.89533 -9.88722 -9.88627 -0.97680 -0.94675 -0.86146 -0.84137 -0.78818 -0.76731 -0.71511 -0.69319 -0.69125 -0.68620 -0.67439 -0.66682 -0.64259 -0.59279 -0.58228 -0.56483 -0.56047 -0.55194 -0.54167 -0.51313 -0.51200 -0.49765 -0.48112 -0.46419 -0.44723 -0.43932 -0.43109 -0.42127 -0.41326 -0.40614 -0.39989 -0.39515 -0.38722 -0.38563 -0.38397 -0.38057 -0.37528 -0.36882 -0.36131 -0.35278 -0.34342 -0.33968 -0.33894 -0.32735 -0.32463 -0.32029 -0.31651 -0.31522 -0.31326 -0.30079 -0.30025 -0.29383 -0.28567 -0.28225 -0.26470 -0.23952 -0.22397 -0.20808 -0.20040 -0.19158 -0.16734 -0.07276 -0.04927 -0.03525 -0.02444 0.02038 0.03935 0.05389 0.07405 0.07959 0.08218 0.09320 0.09676 0.10065 0.10190 0.11111 0.11322 0.11984 0.12445 0.13214 0.13402 0.13877 0.13933 0.14478 0.15252 0.15378 0.15618 0.16109 0.16429 0.16712 0.16964 0.17328 0.17782 0.18309 0.18478 0.18793 0.19197 0.19731 0.20061 0.20545 0.21162 0.21245 0.22214 0.22890 0.23440 0.24334 0.24937 0.25524 0.26150 0.26834 0.27119 0.27333 0.28429 0.28919 0.29116 0.29394 0.29712 0.30221 0.30373 0.30931 0.31601 0.32642 0.32901 0.33311 0.33361 0.33608 0.34041 0.34658 0.35486 0.35929 0.36858 0.37097 0.37517 0.37688 0.38048 0.38800 0.39229 0.39679 0.39804 0.40289 0.40385 0.40771 0.41325 0.42293 0.42595 0.42841 0.43582 0.44205 0.44348 0.45244 0.45598 0.46613 0.46867 0.47990 0.48438 0.48775 0.49387 0.49529 0.50587 0.52695 0.53941 0.55600 0.57477 0.59567 0.60228 0.61210 0.62239 0.62428 0.63887 0.65075 0.65487 0.66934 0.69200 0.71048 0.71895 0.75201 0.76648 0.78523 0.79287 0.81349 0.83317 0.84403 0.85652 0.87987 0.88341 0.89184 0.90174 0.91118 0.91460 0.92401 0.92654 0.93355 0.94811 0.95476 0.96159 0.96655 0.98159 0.99206 1.01673 1.02614 1.03799 1.04312 1.05325 1.06179 1.07004 1.08006 1.08809 1.10132 1.10684 1.11673 1.11973 1.12400 1.13529 1.16649 1.17835 1.18867 1.19478 1.20528 1.22267 1.27864 1.28996 1.29672 1.33238 1.35706 1.37300 1.40521 1.42319 1.47021 1.49426 1.51003 1.72751 1.79143 22.26232 22.32321 22.48709 22.49803 22.52401 22.54761 22.54964 22.55999 22.56482 22.57536 22.62355 22.63536 22.63900 22.64617 22.66236 22.67869 22.71364 22.77201 22.77763 31.51084 31.53030 41.55603 41.56938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.262552 -0.273101 -0.111047 -0.478749 -0.403155 -0.328809 -0.324989 -0.298144 -0.669614 -0.670655 0.364647 -0.350391 -0.398317 0.251601 -0.353720 -0.319313 0.131992 0.492664 -0.348103 -0.452693 -0.214338 -0.198687 -0.256848 0.224007 0.218325 0.193351 0.206154 0.206564 0.190847 0.211280 0.229543 0.209419 0.225767 0.209790 0.210016 0.227590 0.209478 0.255445 0.252509 0.273394 0.209213 0.305675 0.310048 0.215951 0.225627 0.224578 0.227749 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 O O N N C C C C C C C C C C C C C C C C C C C -0.262552 -0.273101 -0.111047 -0.173074 0.039177 0.070697 0.072422 0.142679 -0.024637 -0.023571 0.364647 -0.094947 -0.145808 0.251601 -0.080327 -0.110099 0.131992 0.492664 -0.038055 -0.236742 0.011289 0.025892 -0.029099 0.00000 -1.48849535e+00 -1.05869771e+00 -6.95501512e-01 4.12165116e+02 3.34005611e-01 2.03920032e+02 -4.10757469e+00 1.94523269e+01 1.41651266e+02 -0.9612 -0.0011 0.0005 0.0016 3.1350 8.9269 16.3577 23.0240 30.6172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7685 22.5099 30.5498 37.8673 42.6203 59.9970 66.3523 85.7641 91.4299 100.7549 123.4708 149.2755 155.7495 177.5066 211.5420 224.8548 244.9490 255.3674 289.7715 299.2787 312.6645 325.5889 344.5880 376.6498 407.9349 413.1534 424.1317 452.3976 483.7491 497.3622 515.5570 520.0072 566.4811 614.7549 626.6045 636.3829 637.4582 681.6870 696.7711 740.4307 753.1445 769.3318 789.0794 796.1181 799.6372 812.1973 817.8621 826.6258 842.8972 846.8013 865.3613 916.0090 917.4553 949.9321 963.9512 971.9085 980.0075 983.8890 990.7488 999.7275 1001.1711 1024.9974 1063.5535 1064.3662 1076.3310 1080.2790 1085.6065 1094.5376 1096.7556 1122.1345 1123.3665 1162.9024 1171.4734 1177.1594 1187.4335 1208.0382 1234.1899 1237.5415 1249.1874 1259.8758 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