Gaussian 09 GINC-KIMIK2069 CBGUSER 000205785 EM64L-G09RevD.01 15-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 332.23489999999975 0 1 AuxInfo=1/0/N:24,25,14,15,22,23,18,19,11,10,21,12,20,17,16,26,13,7,5,9,8,2,3,4,6,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,24.2,25.2,26.1/rA:46O1NNN2NN2N2NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;;;s2;s10;;s1s2s12;s12;s12;s5s7s11;s4;s14s17;s15s17;s3;;s20;s20;s21s22;s21s23;s8s9s21;s10;s10;s11;s11;s2;s14;s15;s18;s19;s22;s23;s24;s25;s3;s5;s5;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30503.inp" -scrdir="/scratch/" chk=000205785.chk nprocshared=4 mem=3GB #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 000205785 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 16 14 14 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 5 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 17 18 19 20 20 21 21 21 22 22 23 23 24 25 13 10 13 31 6 20 40 6 17 16 41 42 16 43 26 44 45 26 46 11 27 28 16 29 30 13 14 15 18 32 19 33 18 19 34 35 22 23 24 25 26 24 36 25 37 38 39 1.2209 1.4798 1.3974 1.0179 1.353 1.4305 1.0307 1.2716 1.4374 1.4317 1.0094 1.0098 1.2921 1.0138 1.4296 1.0091 1.0088 1.2933 1.014 1.5388 1.1186 1.1149 1.5131 1.1156 1.1077 1.4983 1.4022 1.402 1.3935 1.0914 1.3947 1.093 1.4098 1.4071 1.0911 1.09 1.4073 1.4109 1.4031 1.404 1.4909 1.3936 1.0905 1.3933 1.088 1.0927 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 6 6 20 6 16 16 41 3 16 26 26 44 26 2 2 2 11 11 27 10 10 10 16 16 29 13 13 14 1 1 2 12 12 18 12 12 19 5 5 7 4 4 18 14 14 17 15 15 17 3 3 22 24 24 25 20 20 24 20 20 25 21 21 22 21 21 23 8 8 9 2 2 2 3 3 3 4 5 5 5 6 7 8 8 8 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 24 24 24 25 25 25 26 26 26 13 31 31 20 40 40 17 41 42 42 4 43 44 45 45 46 11 27 28 27 28 28 16 29 30 29 30 30 14 15 15 2 12 12 18 32 32 19 33 33 7 11 11 18 19 19 17 34 34 17 35 35 22 23 23 25 26 26 24 36 36 25 37 37 22 38 38 23 39 39 9 21 21 120.6841 116.1499 121.5171 118.9752 122.1672 118.7987 118.0674 117.7315 117.5781 112.0725 114.3598 120.5988 117.7654 117.6314 112.5076 120.2877 112.3097 109.0977 108.5475 109.2846 110.0698 107.4035 111.6162 108.5621 110.439 108.8738 111.774 105.3212 121.5884 118.1083 120.2709 121.2064 123.6098 115.1798 120.1384 120.2239 119.6322 120.1648 119.6439 120.1876 125.1796 114.9751 119.6812 114.7956 124.5878 120.5435 119.4388 120.7272 119.8327 119.4256 120.2291 120.3427 122.5154 116.8068 120.6777 119.9559 120.5807 119.4415 119.2899 120.512 120.1961 119.275 121.0748 119.6479 120.4306 119.9411 119.6251 120.3525 119.6558 119.9874 125.6659 114.3661 119.8795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 31 31 31 10 10 31 31 20 40 6 6 40 40 17 6 6 41 41 42 42 43 43 44 44 45 45 46 46 2 2 2 27 27 27 28 28 28 10 10 29 29 30 30 14 14 15 15 13 13 15 15 13 13 14 14 12 12 32 32 12 12 33 33 4 4 19 19 4 4 18 18 3 3 23 23 3 3 22 22 25 25 26 26 24 24 26 26 24 24 25 25 20 20 36 36 20 20 37 37 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 10 10 10 13 13 13 13 6 6 20 20 20 20 6 17 17 16 16 16 16 16 16 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 11 27 28 11 27 28 1 12 1 12 4 4 22 23 22 23 3 18 19 7 11 7 11 5 11 9 21 9 21 8 21 16 29 30 16 29 30 16 29 30 5 7 5 7 5 7 1 2 1 2 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 14 34 14 34 15 35 15 35 24 36 24 36 25 37 25 37 22 38 22 38 23 39 23 39 8 9 8 9 21 38 21 38 21 39 21 39 98.9835 -22.3383 -139.0838 -66.5984 172.0798 55.3343 4.0961 -176.607 168.8963 -11.8069 176.9339 -0.2424 -0.1655 179.6862 177.107 -3.0413 178.0811 158.1004 -25.0069 162.1725 -22.5224 23.2741 -161.4208 -3.8082 -178.909 -160.0314 23.416 -20.2217 163.2257 2.9393 179.3173 68.7409 -171.2517 -56.2529 -170.0444 -50.037 64.9618 -52.3213 67.6861 -177.3151 -86.1476 89.436 154.0285 -30.3878 38.0997 -146.3166 133.257 -46.0209 -44.6767 136.0454 -179.1098 0.0382 -1.2202 177.9278 179.5118 0.2138 1.5498 -177.7482 0.0892 179.664 -179.0638 0.511 -0.7386 179.8467 178.5556 -0.8591 177.7484 -1.8303 0.7185 -178.8601 -177.118 2.2961 -0.3935 179.0205 179.412 -1.0874 -0.434 179.0665 -179.5515 1.0024 0.3031 -179.1431 1.4455 -177.8972 179.732 0.3893 -1.5777 177.6695 -179.8837 -0.6365 47.3255 -129.4446 -134.3793 48.8507 -0.4429 178.9019 -179.945 -0.6003 0.7047 -178.5399 -179.8411 0.9142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 13135 LenP2D= 40366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.77D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00030318 0.00000003 0.00000001 0.00000000 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 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 2.40877 2.78010 2.62234 1.92754 2.57221 2.66343 1.95146 2.48669 2.69604 2.65006 1.92473 1.92570 2.48860 1.97134 2.64565 1.92207 1.92324 2.49546 1.96688 2.93958 2.08447 2.08688 2.87885 2.08257 2.08928 2.84751 2.68447 2.68760 2.65913 2.07188 2.65039 2.06933 2.68481 2.69553 2.06858 2.06690 2.68105 2.68720 2.68432 2.68268 2.83123 2.65981 2.06439 2.65210 2.07314 2.07172 2.06722 2.12393 2.05975 2.09057 2.13102 2.04732 2.10484 1.99481 2.10604 2.10839 2.05981 1.93904 1.98030 2.12597 2.09286 2.05429 1.98177 1.98669 1.87162 1.89868 1.89489 1.90626 1.90419 1.96649 1.88591 1.89936 1.87373 1.94459 1.89137 2.16427 2.04650 2.07227 2.12086 2.12405 2.03825 2.10279 2.11235 2.06735 2.11550 2.05110 2.11655 2.21021 2.00151 2.07058 2.00853 2.19303 2.08161 2.10299 2.11708 2.06306 2.09106 2.10972 2.08239 2.12609 2.06614 2.09093 2.06604 2.14814 2.06897 2.08448 2.08543 2.11323 2.09460 2.09448 2.09411 2.11901 2.10454 2.05874 2.11118 2.05213 2.11984 2.19374 2.02514 2.06430 1.56808 -0.52807 -2.58527 -1.42982 2.75722 0.70001 -0.01759 3.13023 2.97783 -0.15754 -3.13842 0.00075 -0.01360 3.13432 3.13049 -0.00477 -3.13884 -3.11691 0.01733 3.07716 -0.11063 0.08170 -3.10609 -0.01279 -3.10655 -2.94080 0.20301 0.04535 -3.09403 0.03395 -3.10991 1.11220 -3.10384 -1.05360 -3.08801 -1.02087 1.02938 -1.01345 1.05370 3.10394 -1.48566 1.61370 2.72326 -0.46056 0.65497 -2.52886 2.86239 -0.28544 -0.26066 2.87469 -3.13861 -0.03783 -0.01581 3.08497 -3.14147 0.00882 0.01765 -3.11525 0.00305 3.13303 -3.09877 0.03121 -0.00655 3.13884 3.12603 -0.01177 -3.14019 0.01266 0.00825 -3.12209 -3.14047 -0.00261 -0.00651 3.13135 3.13768 -0.01383 -0.01033 3.12135 -3.13857 0.00189 0.00921 -3.13350 0.01347 -3.08179 -3.13601 0.05192 -0.01460 3.11843 3.13452 -0.01564 0.32138 -2.81816 -2.82811 0.31553 -0.00112 3.09531 -3.13264 -0.03621 0.00345 -3.12925 -3.13701 0.01347 0.00025 0.00004 -0.00014 0.00009 0.00007 -0.00005 0.00000 0.00012 -0.00025 0.00004 0.00006 0.00001 -0.00003 -0.00003 0.00010 0.00007 -0.00002 -0.00007 -0.00008 0.00007 0.00002 0.00003 -0.00005 -0.00004 -0.00003 -0.00002 0.00003 -0.00011 0.00004 -0.00002 -0.00004 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00004 -0.00008 0.00005 -0.00010 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00006 -0.00010 0.00004 0.00006 -0.00041 -0.00005 0.00003 0.00000 -0.00031 0.00001 -0.00011 0.00009 0.00002 -0.00007 -0.00013 0.00005 0.00005 0.00008 -0.00002 -0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00007 0.00002 0.00004 -0.00005 -0.00007 0.00012 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00004 0.00001 -0.00004 0.00016 -0.00021 0.00005 -0.00007 0.00000 0.00008 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00008 0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00002 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0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00013 -0.00014 -0.00013 -0.00004 -0.00004 -0.00003 0.00003 0.00003 -0.00006 -0.00006 -0.00007 -0.00002 -0.00004 -0.00002 -0.00009 -0.00007 -0.00001 -0.00011 -0.00008 -0.00010 -0.00013 0.00004 0.00001 -0.00003 0.00000 0.00006 0.00003 0.00011 0.00008 0.00001 0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00013 0.00010 0.00012 0.00009 0.00013 0.00010 0.00002 0.00002 0.00000 -0.00001 -0.00005 -0.00007 -0.00002 -0.00004 0.00005 0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00011 0.00009 0.00009 0.00007 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 2.40868 2.78010 2.62232 1.92754 2.57223 2.66343 1.95146 2.48672 2.69605 2.65006 1.92473 1.92570 2.48859 1.97134 2.64565 1.92208 1.92324 2.49546 1.96689 2.93958 2.08447 2.08688 2.87885 2.08257 2.08928 2.84750 2.68447 2.68760 2.65912 2.07188 2.65039 2.06933 2.68481 2.69553 2.06858 2.06690 2.68105 2.68720 2.68432 2.68268 2.83123 2.65981 2.06439 2.65210 2.07314 2.07172 2.06722 2.12392 2.05975 2.09056 2.13102 2.04732 2.10484 1.99483 2.10604 2.10838 2.05981 1.93907 1.98030 2.12597 2.09287 2.05430 1.98177 1.98671 1.87163 1.89867 1.89488 1.90626 1.90418 1.96650 1.88591 1.89935 1.87373 1.94459 1.89136 2.16427 2.04650 2.07227 2.12085 2.12406 2.03826 2.10279 2.11235 2.06735 2.11550 2.05109 2.11655 2.21021 2.00151 2.07058 2.00852 2.19303 2.08161 2.10299 2.11709 2.06306 2.09106 2.10972 2.08240 2.12609 2.06614 2.09093 2.06605 2.14814 2.06898 2.08447 2.08543 2.11324 2.09460 2.09448 2.09411 2.11901 2.10453 2.05875 2.11118 2.05213 2.11984 2.19375 2.02514 2.06430 1.56795 -0.52820 -2.58540 -1.42986 2.75717 0.69998 -0.01756 3.13026 2.97777 -0.15760 -3.13849 0.00074 -0.01363 3.13431 3.13041 -0.00484 -3.13885 -3.11702 0.01725 3.07706 -0.11076 0.08174 -3.10608 -0.01281 -3.10655 -2.94074 0.20304 0.04546 -3.09394 0.03396 -3.10987 1.11216 -3.10387 -1.05363 -3.08803 -1.02088 1.02936 -1.01348 1.05367 3.10391 -1.48553 1.61380 2.72338 -0.46047 0.65509 -2.52876 2.86241 -0.28542 -0.26067 2.87468 -3.13866 -0.03790 -0.01583 3.08493 -3.14142 0.00884 0.01767 -3.11525 0.00305 3.13304 -3.09874 0.03125 -0.00655 3.13884 3.12604 -0.01175 -3.14015 0.01269 0.00826 -3.12209 -3.14051 -0.00265 -0.00651 3.13134 3.13769 -0.01382 -0.01033 3.12134 -3.13859 0.00189 0.00922 -3.13349 0.01348 -3.08174 -3.13602 0.05194 -0.01461 3.11843 3.13453 -0.01562 0.32150 -2.81807 -2.82801 0.31560 -0.00113 3.09527 -3.13264 -0.03624 0.00345 -3.12925 -3.13702 0.01346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000412 0.000068 0.001506 0.000303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.117826e-06 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 2 3 3 3 4 4 5 5 5 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 17 18 19 20 20 21 21 21 22 22 23 23 24 25 13 10 13 31 6 20 40 6 17 16 41 42 16 43 26 44 45 26 46 11 27 28 16 29 30 13 14 15 18 32 19 33 18 19 34 35 22 23 24 25 26 24 36 25 37 38 39 1.2747 1.4712 1.3877 1.02 1.3612 1.4094 1.0327 1.3159 1.4267 1.4024 1.0185 1.019 1.3169 1.0432 1.4 1.0171 1.0177 1.3205 1.0408 1.5556 1.1031 1.1043 1.5234 1.102 1.1056 1.5068 1.4206 1.4222 1.4071 1.0964 1.4025 1.095 1.4207 1.4264 1.0946 1.0938 1.4188 1.422 1.4205 1.4196 1.4982 1.4075 1.0924 1.4034 1.0971 1.0963 1.0939 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 13 6 6 20 6 16 16 41 3 16 26 26 44 26 2 2 2 11 11 27 10 10 10 16 16 29 13 13 14 1 1 2 12 12 18 12 12 19 5 5 7 4 4 18 14 14 17 15 15 17 3 3 22 24 24 25 20 20 24 20 20 25 21 21 22 21 21 23 8 8 9 2 2 2 3 3 3 4 5 5 5 6 7 8 8 8 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 24 24 24 25 25 25 26 26 26 13 31 31 20 40 40 17 41 42 42 4 43 44 45 45 46 11 27 28 27 28 28 16 29 30 29 30 30 14 15 15 2 12 12 18 32 32 19 33 33 7 11 11 18 19 19 17 34 34 17 35 35 22 23 23 25 26 26 24 36 36 25 37 37 22 38 38 23 39 39 9 21 21 121.6923 118.0147 119.7806 122.0982 117.3031 120.5986 114.2943 120.6671 120.8019 118.0186 111.099 113.463 121.8094 119.9122 117.7021 113.5469 113.8292 107.236 108.7863 108.569 109.2207 109.1022 112.6715 108.0549 108.8251 107.3568 111.417 108.3675 124.0037 117.2557 118.7323 121.5164 121.6993 116.7833 120.481 121.0288 118.4502 121.2095 117.5191 121.2695 126.6358 114.6778 118.6356 115.0801 125.6511 119.2674 120.4922 121.3 118.2045 119.8091 120.8781 119.3124 121.8161 118.3813 119.8016 118.3756 123.0795 118.5434 119.4316 119.4865 121.0794 120.0116 120.0047 119.9837 121.4103 120.5814 117.9571 120.962 117.5784 121.4578 125.6921 116.0323 118.2755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 13 13 13 31 31 31 10 10 31 31 20 40 6 6 40 40 17 6 6 41 41 42 42 43 43 44 44 45 45 46 46 2 2 2 27 27 27 28 28 28 10 10 29 29 30 30 14 14 15 15 13 13 15 15 13 13 14 14 12 12 32 32 12 12 33 33 4 4 19 19 4 4 18 18 3 3 23 23 3 3 22 22 25 25 26 26 24 24 26 26 24 24 25 25 20 20 36 36 20 20 37 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 10 10 10 10 10 10 13 13 13 13 6 6 20 20 20 20 6 17 17 16 16 16 16 16 16 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 11 27 28 11 27 28 1 12 1 12 4 4 22 23 22 23 3 18 19 7 11 7 11 5 11 9 21 9 21 8 21 16 29 30 16 29 30 16 29 30 5 7 5 7 5 7 1 2 1 2 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 14 34 14 34 15 35 15 35 24 36 24 36 25 37 25 37 22 38 22 38 23 39 23 39 8 9 8 9 21 38 21 38 21 39 21 89.8442 -30.2559 -148.125 -81.9229 157.9769 40.1078 -1.008 179.3487 170.6169 -9.0264 -179.8184 0.0431 -0.779 179.5835 179.364 -0.2735 -179.8424 -178.5857 0.9932 176.3082 -6.3386 4.6811 -177.9656 -0.7326 -177.9923 -168.4954 11.6317 2.5982 -177.2747 1.9451 -178.1847 63.7242 -177.8372 -60.3666 -176.93 -58.4913 58.9793 -58.0663 60.3723 177.8429 -85.1219 92.4584 156.0314 -26.3883 37.5269 -144.8928 164.0029 -16.3545 -14.935 164.7076 -179.8293 -2.1677 -0.9061 176.7555 -179.9929 0.5052 1.0112 -178.4906 0.1746 179.5093 -177.5464 1.7883 -0.3751 179.8424 179.1081 -0.6745 -179.9197 0.7254 0.4725 -178.8824 -179.9356 -0.1496 -0.3728 179.4132 179.7756 -0.7925 -0.5919 178.84 -179.827 0.1085 0.5279 -179.5366 0.7715 -176.5735 -179.6803 2.9747 -0.8365 178.6731 179.5945 -0.8959 18.414 -161.4688 -162.0386 18.0787 -0.0643 177.348 -179.4869 -2.0746 0.1978 -179.2926 -179.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.23489999999975 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6.453910 1.422003 2.456602 2.457703 0.000000 10.301271 11.263973 3.743719 5.584070 12.388933 4.286970 14.613293 2.915175 3.714670 12.594189 13.126670 8.815993 10.120772 8.889525 7.622932 13.398936 6.468666 7.829492 6.355750 2.440584 1.420482 1.407513 2.817155 0.000000 11.717642 12.288809 3.719457 5.924073 13.343750 4.869311 15.533432 3.729873 2.828793 13.708665 14.320319 9.871007 11.307582 9.597577 8.901189 14.411618 7.163095 8.326348 7.517066 2.447056 1.419613 2.829147 1.403429 2.439218 0.000000 12.865823 13.794449 5.750867 7.840266 14.840331 6.610725 17.093540 1.400016 1.320542 15.141751 15.670378 11.343835 12.672945 11.329485 10.179098 15.894049 8.880887 10.185852 8.889561 4.342596 1.498225 3.855694 3.809675 2.566244 2.508495 0.000000 2.469630 2.083922 10.367175 8.308065 4.220481 9.061026 4.246306 15.303474 16.248362 1.103052 2.174696 4.063605 2.596343 4.838201 5.030134 3.496420 6.896418 6.224618 6.374807 11.440501 13.839623 11.375983 12.755145 12.629814 13.874192 15.188846 0.000000 3.812215 2.104823 10.679911 8.509112 3.692212 9.457497 3.145722 16.131213 16.843597 1.104331 2.184117 4.528840 3.334093 4.810970 5.789556 2.791829 7.173562 6.199421 6.988509 11.881158 14.458840 12.017189 13.109876 13.344236 14.326805 15.871668 1.798207 0.000000 4.251156 3.454632 11.872076 9.813221 3.334980 10.586066 2.535930 16.830682 17.700565 2.167230 1.102046 5.676074 4.291553 6.344513 6.625732 2.130026 8.429599 7.709239 7.941313 12.950828 15.341797 12.888701 14.251744 14.131311 15.373497 16.683194 2.470063 2.493102 0.000000 3.070337 2.792300 10.457255 8.501753 2.629865 9.155957 3.299451 15.191046 16.092034 2.179912 1.105599 4.462052 3.184880 5.338233 5.195165 2.184768 7.123771 6.612273 6.495331 11.459736 13.755423 11.317672 12.784667 12.523115 13.851645 15.066597 2.486845 3.089161 1.790177 0.000000 3.227947 1.020013 8.433078 6.254175 2.964630 7.254268 3.943212 14.115797 14.660094 2.148120 3.020835 2.619717 2.090969 2.602129 3.992082 3.087228 4.966330 3.944793 4.977334 9.669207 12.311338 9.903725 10.859678 11.262543 12.103530 13.750976 2.977403 2.404374 3.971794 3.414698 0.000000 4.085533 2.680701 6.766046 4.559212 4.613491 5.702230 5.864306 12.782757 13.151211 4.043012 5.052861 2.196760 2.845608 1.096393 3.450109 5.057553 3.436671 2.156872 3.927800 8.081547 10.831383 8.506279 9.180605 9.903525 10.482290 12.306765 4.610004 4.208811 6.014586 5.285929 2.066773 0.000000 2.476218 3.998857 6.261466 4.709662 5.754828 4.904214 7.553959 10.464201 11.531918 5.031524 5.571086 2.158933 2.644059 3.425060 1.095044 6.290622 3.450640 3.912803 2.181875 7.039273 9.141775 6.694179 8.443127 7.855281 9.379080 10.420090 4.898040 5.956036 6.461424 4.951132 4.485943 4.340780 0.000000 5.855213 5.033400 4.640399 2.563886 6.460390 3.870738 8.069475 11.022608 11.083810 6.468660 7.350348 3.454611 4.766077 2.186042 3.912593 7.226355 2.164902 1.094646 3.438721 6.034501 8.870507 6.746506 6.961552 8.147360 8.323470 10.368077 6.965648 6.705197 8.376134 7.404426 4.464421 2.498494 5.007173 0.000000 4.903117 5.870017 3.835606 2.800981 7.349547 2.522724 9.399245 8.195139 9.073997 7.157601 7.748599 3.455270 4.677776 3.926013 2.176682 8.168198 2.181414 3.444758 1.093758 4.511787 6.673191 4.209009 5.921924 5.449389 6.849732 8.009407 7.189203 7.946038 8.735732 7.204503 6.005704 5.021311 2.532280 4.334686 0.000000 8.128715 9.100270 2.710799 3.860101 10.320005 2.563999 12.502171 4.979502 5.845406 10.417488 10.962408 6.657735 7.942089 6.826078 5.442679 11.278870 4.473453 5.880894 4.197523 2.175320 3.459356 1.092428 3.444679 2.182200 3.921454 4.745689 10.450620 11.181412 11.961856 10.371442 9.137462 7.873726 5.689921 6.362205 3.267769 0.000000 11.038753 11.228418 2.656439 4.686077 12.273541 4.016692 14.357498 5.858096 4.870135 12.690298 13.374868 8.923919 10.421426 8.372472 8.210385 13.332872 6.082488 7.002511 6.815112 2.187664 3.448425 3.452087 1.097059 3.914212 2.170722 4.678835 12.971027 13.182098 14.448155 13.050928 10.898089 9.122442 8.906343 6.766872 6.439220 4.350782 0.000000 10.331405 11.490369 4.618735 6.247258 12.604132 4.931418 14.836928 2.632338 4.080773 12.759028 13.235000 9.069782 10.281564 9.306625 7.786617 13.587231 6.957269 8.359945 6.625008 3.422329 2.191857 2.151696 3.912450 1.096307 3.441278 2.813851 12.727844 13.569497 14.206244 12.559824 11.576149 10.358505 7.866956 8.792663 5.623982 2.485867 5.009396 0.000000 12.763167 13.261887 4.612727 6.814871 14.274523 5.841980 16.457733 4.019416 2.455205 14.694738 15.314810 10.863335 12.316911 10.518359 9.937142 15.360561 8.109555 9.210166 8.544761 3.449221 2.156360 3.922614 2.183732 3.419244 1.093926 2.664630 14.885298 15.283093 16.375822 14.869357 13.035980 11.363400 10.445264 9.119870 7.913505 5.014907 2.522665 4.332757 0.000000 8.814660 8.850575 1.032667 2.329268 9.995716 2.051502 12.010376 7.217778 6.845287 10.317630 11.040210 6.600189 8.106262 5.970539 6.033634 11.001778 3.753276 4.592042 4.683557 2.129462 4.844055 3.403712 2.636014 4.568084 4.033965 6.310648 10.633450 10.780961 12.110262 10.778354 8.496982 6.709229 6.852640 4.377971 4.564034 3.738667 2.413687 5.517790 4.754030 0.000000 3.947317 2.940139 9.148895 7.220330 1.018524 7.966084 3.326186 14.277817 14.872437 3.292052 2.610740 3.939543 3.375942 4.390859 4.712460 2.112112 6.001057 5.421256 5.685313 10.214937 12.617547 10.255214 11.439611 11.504912 12.562374 13.971276 4.095014 3.962391 3.607314 2.389915 2.878864 4.356872 4.854492 6.062976 6.461869 9.428439 11.600587 11.678359 13.517970 9.352986 0.000000 5.540386 4.014671 10.032584 8.096753 1.019035 8.969274 2.717208 15.457679 15.839135 4.192048 3.414515 5.250674 4.806100 5.306865 6.168488 2.113900 7.017049 6.233036 6.983353 11.169677 13.655999 11.370776 12.287761 12.643782 13.465973 15.033804 5.187622 4.468812 4.190278 3.620033 3.597413 5.000415 6.469734 6.620036 7.817891 10.639108 12.321546 12.908389 14.355774 10.086580 1.746699 0.000000 6.521963 4.707061 12.061422 9.992703 2.574626 10.971973 1.043187 17.660992 18.080560 4.196112 3.365126 6.709715 5.893312 6.727745 7.852833 1.979002 8.841236 7.849944 8.835489 13.270402 15.845875 13.509046 14.391809 14.820279 15.620623 17.252829 5.178138 3.966788 3.559200 4.117368 4.376973 6.116159 8.100104 8.148285 9.754424 12.755589 14.371630 15.091344 16.509113 12.054982 3.581461 2.446406 0.000000 12.164104 13.411288 6.273250 8.069378 14.656694 6.768093 16.860787 1.017118 3.322604 14.664767 15.195937 10.980358 12.174218 11.207882 9.693366 15.607813 8.851266 10.235376 8.548963 4.951773 2.647096 3.940609 4.973852 2.616986 4.006351 2.120312 14.567982 15.466117 16.144282 14.515159 13.524557 12.246385 9.732517 10.613601 7.550402 4.441085 6.000202 2.085803 4.508322 7.056682 13.727041 14.980248 17.139192 0.000000 13.834632 15.029120 7.531179 9.482559 16.132601 8.194478 18.385770 1.017736 2.685095 16.300792 16.790059 12.594114 13.815422 12.764793 11.322295 17.139056 10.365465 11.733112 10.143827 6.138354 3.397443 5.323868 5.823719 3.921741 4.580584 2.101642 16.239574 17.100258 17.753407 16.099906 15.101562 13.790718 11.384588 12.039553 9.159779 5.965923 6.739829 3.559402 4.704373 8.205477 15.209853 16.398738 18.617033 1.741481 0.000000 14.829212 15.707901 7.463017 9.621348 16.649431 8.442473 18.929015 2.559949 1.040830 17.069155 17.575706 13.264314 14.612198 13.190943 12.123414 17.744163 10.736167 12.001154 10.817890 6.083278 3.339370 5.779521 5.257607 4.530420 3.857029 1.981250 17.143095 17.786513 18.599264 16.972985 15.625851 14.142307 12.380949 12.102636 9.958564 6.701672 5.890698 4.715631 3.430847 7.878724 15.795349 16.788640 19.042982 3.558785 2.405995 0.000000 0.6712640 0.0444249 0.0435557 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 12933 LenP2D= 39920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.66D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1170.95344090944 -1170.30318196396 0.650258945477 -1169.51558507662 0.787596887336 -1171.25913065806 -1.743545581433 -1171.41610268453 -0.156972026470 -1171.46237863873 -0.046275954206 -1171.47278021792 -0.010401579184 -1171.47488990032 -0.002109682407 -1171.47497137347 -0.000081473143 -1171.47501875705 -0.000047383586 -1171.47502969540 -0.000010938350 -1171.47503712685 -0.000007431451 -1171.47520162691 -0.000164500060 -1171.47520282559 -0.000001198674 -1171.47519968561 0.000003139981 -1171.47520828889 -0.000008603288 -1171.47520876678 -0.000000477889 -1171.47520879337 -0.000000026590 -1171.47520879455 -0.000000001176 -1171.47520879468 -0.000000000134 -1171.47520879468 -0.000000000001 -1171.47520879 21 1.166674838841e+03 -6.698444650394e+03 2.376195470706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82043386e+00 7.74894578e-01 6.23211366e-02 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 8 7 7 7 7 7 7 7 7 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 -0.016863678 -0.016548122 0.067283969 -0.007739458 -0.000612392 0.003921564 0.016387745 0.010593823 0.005567930 -0.027883902 -0.023648173 -0.022550411 -0.012311652 -0.003033955 0.007477172 0.012601253 0.021423553 0.021125215 -0.026103875 -0.009421811 0.010266592 -0.002638388 -0.006394635 -0.013598650 -0.005186230 -0.008055398 -0.027385059 -0.002404161 -0.013984187 -0.000204140 -0.010182133 0.004070718 0.011037072 -0.011863369 0.003537068 0.003549393 0.008911620 0.015235504 -0.060862442 -0.006294510 0.000060832 -0.008473238 0.002877839 0.002558184 0.008946240 0.020612819 0.008111189 -0.003184783 0.020876282 -0.002818844 -0.008315176 0.002513514 -0.003973993 -0.004094380 0.005185623 0.003773785 0.006764433 -0.013879469 -0.015069791 -0.008893615 0.011780958 0.005868047 0.001974364 -0.011675688 0.001945875 0.002603002 -0.001139819 -0.000045671 -0.000819990 0.000009874 0.002923043 0.007763561 0.008314491 -0.002809253 -0.005076206 0.000047506 0.006730921 0.023448714 0.007075451 0.004149202 -0.007529482 0.002324040 0.003587023 0.004400273 0.005352550 -0.000437803 -0.007328869 0.002512628 -0.002315090 -0.002027475 0.004537728 0.000179384 -0.002993182 -0.002512174 -0.000547809 -0.001104089 -0.001597609 -0.000010997 0.001108615 0.002829847 -0.001209797 -0.000879232 0.003716486 0.000057838 0.000546201 -0.002142113 -0.001252167 -0.001282553 -0.001233764 -0.004741227 -0.003405593 0.000418312 0.001269243 0.000949772 0.001149699 0.001406224 0.000688781 -0.006126370 -0.001673431 -0.000368410 0.007957480 -0.005187830 0.010125606 -0.000574124 0.006119546 -0.012797132 0.008655900 0.009482702 -0.014452929 -0.010932050 -0.005744999 0.005789246 0.010994013 0.009138442 0.001316365 0.013640878 0.007315225 0.010972957 0.067283969 0.012082834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1171.50018856327 -1171.50016304750 0.000025515772 -1171.50024506462 -0.000082017116 -1171.50024948989 -0.000004425276 -1171.50024738092 0.000002108974 -1171.50024968722 -0.000002306306 -1171.50024976639 -0.000000079163 -1171.50024976723 -0.000000000849 -1171.50024976732 -0.000000000089 -1171.50024976735 -0.000000000026 -1171.50024976735 0.000000000000 -1171.50024977 11 1.165866967305e+03 -6.665243202030e+03 2.359943011422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.731148 -14.090769 -14.081544 -14.039599 -14.028811 -14.021118 -14.018733 -13.967094 -13.962226 -10.002566 -9.983120 -9.975749 -9.971079 -9.952349 -9.936867 -9.929009 -9.926494 -9.925005 -9.924481 -9.922627 -9.919897 -9.919267 -9.916631 -9.916279 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0.181435 0.186601 0.191921 0.195938 0.198331 0.202313 0.211820 0.219495 0.232734 0.236972 0.246846 0.250890 0.261971 0.262749 0.267289 0.271258 0.275235 0.287700 0.289067 0.294483 0.296001 0.311881 0.315372 0.318593 0.320965 0.323928 0.325393 0.331788 0.332822 0.338087 0.345539 0.347213 0.357078 0.357870 0.360389 0.361875 0.367710 0.370812 0.372068 0.378468 0.381083 0.386416 0.388736 0.392377 0.398030 0.401673 0.403391 0.410443 0.417894 0.419627 0.421206 0.424667 0.430479 0.433709 0.442742 0.444109 0.450781 0.454570 0.460024 0.462929 0.470893 0.480336 0.486556 0.491287 0.497499 0.505879 0.510657 0.513723 0.520964 0.531329 0.532908 0.557604 0.576917 0.585280 0.589540 0.591846 0.597276 0.603851 0.612356 0.615648 0.624092 0.627023 0.635613 0.641421 0.653164 0.658011 0.667256 0.694013 0.708600 0.719422 0.732692 0.748617 0.763786 0.774294 0.781545 0.793885 0.795269 0.813776 0.835738 0.846577 0.852336 0.867902 0.900260 0.902704 0.906898 0.922372 0.924289 0.931846 0.937796 0.946719 0.953772 0.958362 0.973885 0.979212 0.994325 0.998388 1.016591 1.030597 1.032659 1.044592 1.054084 1.076117 1.086971 1.092232 1.106772 1.121825 1.127829 1.141254 1.150137 1.175218 1.199350 1.214196 1.242386 1.250751 1.263972 1.296244 1.306622 1.332817 1.351516 1.373431 1.395596 1.447469 1.461705 1.470196 1.496438 1.516766 1.533744 1.717445 22.254470 22.269941 22.427756 22.501201 22.506313 22.562267 22.563796 22.574829 22.578462 22.581765 22.643986 22.648771 22.654037 22.708710 22.712134 22.764280 22.773799 31.369717 31.437811 31.438840 31.490666 31.507229 31.545072 31.545511 31.561158 41.571577 29.117711 22.046954 22.043505 22.045488 22.045488 22.046763 22.046989 22.047879 22.048075 15.957045 15.958097 15.959363 15.956409 15.955422 15.959012 15.953859 15.954740 15.954309 15.954825 15.954636 15.954310 15.954501 15.954230 15.954280 15.954366 15.956132 2.092787 2.426433 1.965176 1.879418 1.862659 2.118813 1.567399 1.701546 1.914098 2.031236 1.738079 1.574800 1.614932 1.635938 1.719338 1.764863 1.637820 1.552120 1.577463 1.529644 1.655480 1.595634 1.645977 1.571568 1.277073 1.293244 1.387248 1.402788 1.547573 1.596241 1.387776 1.398539 1.406733 1.380665 1.375932 1.487929 1.316064 1.276570 1.421587 1.258756 1.412563 1.248935 1.706915 1.108775 1.190158 2.046998 1.414015 1.476930 1.527618 1.596490 1.255278 1.364710 1.375146 1.479665 1.402755 1.418719 1.182914 1.145062 1.358837 1.933655 1.967287 1.751845 1.804826 2.214055 1.796251 1.794130 1.636626 1.843855 1.737981 1.569521 1.387248 1.769428 1.855759 1.935279 1.915755 1.308576 1.338589 1.418436 1.323548 1.205292 1.454696 1.222420 1.331144 1.680945 1.727169 1.360585 1.326575 1.637109 1.690414 1.368524 1.953185 1.578266 1.479540 1.292808 1.502266 1.506437 1.542707 1.451585 1.539702 1.466695 1.516723 1.539053 1.530252 1.350468 1.472543 1.199233 1.458664 1.612365 1.527339 1.916670 1.412177 1.847623 1.292809 1.483600 1.701245 1.318242 1.730199 1.956330 1.699753 1.367927 1.342550 1.401984 1.396341 1.493198 1.457053 1.398869 1.152870 1.778543 1.732420 1.810898 1.873403 1.772993 1.628925 1.946465 1.846896 1.697386 1.684107 1.595356 1.746461 1.804034 1.825769 1.908980 1.899213 1.870583 1.921475 2.010424 1.928036 1.995963 1.998208 2.382765 1.939037 2.053388 1.977960 2.134282 2.315791 2.365604 2.092045 2.307305 1.824513 2.240012 1.979533 2.419338 2.478815 1.784832 1.776579 2.166862 2.343759 2.473262 2.340938 2.250631 2.209525 2.264191 2.183376 2.138908 2.447673 2.386230 2.157097 2.047883 3.275527 3.374031 2.804242 2.163328 2.179915 2.197719 2.045132 2.061746 2.525391 2.368596 2.173379 2.479494 2.232969 2.318200 2.391852 2.713746 2.491350 2.354623 2.683527 2.701121 2.635034 2.725461 2.711357 2.657717 2.962183 2.838884 3.085477 2.865542 2.934721 2.790516 2.947687 2.946211 2.911721 2.956083 2.842813 2.931331 2.891738 2.816681 2.840434 2.890591 2.908738 3.016625 2.848202 2.746850 2.848569 2.836941 2.856837 2.722005 2.739206 2.611285 2.760071 2.631339 2.607133 2.795697 2.706872 2.960887 2.702248 3.308266 3.348119 3.031046 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0.212670 0.00000 1.67994147e+00 2.92198917e-01 -4.12282824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2700 0.7427 -1.0479 4.4590 -178.4666 -150.4236 -138.0173 0.9814 42.3567 5.6712 -22.8308 5.2123 17.6185 0.9814 42.3567 5.6712 597.5698 -90.9622 -14.6242 -39.9719 -52.9568 219.7207 79.4840 -16.7460 -14.0951 75.2282 -32518.7734 -983.0537 -1253.8019 1677.7524 1845.3433 440.2570 -117.7563 27.7180 -68.8333 -5014.5860 -4181.2093 -324.4697 267.7849 -25.3268 107.9666 0 -1171.5002498 3.369E-9 1.065E-4 -16.9741274,3.8751888,13.0989386,0.7296178,31.4912022,4.2163914 C01 [X(C17H20N8O1)] 1.6799415 0.2921989 -0.4122828 @ -0.000015049 0.000087996 0.000234720 0.000138506 0.000339461 0.000074300 0.000062441 -0.000130964 -0.000173649 -0.000142031 -0.000075291 -0.000183638 -0.000031086 0.000057576 -0.000058653 -0.000068141 0.000276983 0.000405684 -0.000011078 0.000115321 0.000048018 0.000162354 0.000110972 0.000065477 -0.000008061 0.000073577 0.000005875 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0.000012491 0.000002292 0.000003675 0.000004854 0.000006730 0.000031654 -0.000004295 -0.000010859 -0.000021109 -0.000033195 -0.000028123 -0.000010896 -0.000023489 0.000014166 0.000004127 0.000090809 0.000079450 0.000011531 0.000015402 0.000000550 -0.000002229 -0.000026755 0.000023736 -0.000077916 -0.000047812 -0.000005210 -0.000045055 0.000028533 0.000021261 -0.000082379 -0.000036600 -0.000001138 332.23489999999975 AuxInfo=1/0/N:24,25,14,15,22,23,18,19,11,10,21,12,20,17,16,26,13,7,5,9,8,2,3,4,6,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,24.2,25.2,26.1/rA:46O1NNN2NN2N2NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;;;s2;s10;;s1s2s12;s12;s12;s5s7s11;s4;s14s17;s15s17;s3;;s20;s20;s21s22;s21s23;s8s9s21;s10;s10;s11;s11;s2;s14;s15;s18;s19;s22;s23;s24;s25;s3;s5;s5;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000205785 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H20N8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.23489999999975 0 1 AuxInfo=1/0/N:24,25,14,15,22,23,18,19,11,10,21,12,20,17,16,26,13,7,5,9,8,2,3,4,6,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,24.2,25.2,26.1/rA:46O1NNN2NN2N2NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;;;s2;s10;;s1s2s12;s12;s12;s5s7s11;s4;s14s17;s15s17;s3;;s20;s20;s21s22;s21s23;s8s9s21;s10;s10;s11;s11;s2;s14;s15;s18;s19;s22;s23;s24;s25;s3;s5;s5;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19836.inp" -scrdir="/scratch/" chk=000205785-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205785 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 16 14 14 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000466 0.000113 0.130920 0.025519 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.044207e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1967.9329771494 300 704 300 93 93 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 46 46 46 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 0 332.23489999999975 AuxInfo=1/0/N:24,25,14,15,22,23,18,19,11,10,21,12,20,17,16,26,13,7,5,9,8,2,3,4,6,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,24.2,25.2,26.1/rA:46O1NNN2NN2N2NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;;;s2;s10;;s1s2s12;s12;s12;s5s7s11;s4;s14s17;s15s17;s3;;s20;s20;s21s22;s21s23;s8s9s21;s10;s10;s11;s11;s2;s14;s15;s18;s19;s22;s23;s24;s25;s3;s5;s5;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323733 0.000000 8.387300 8.678684 0.000000 6.516636 6.545285 2.207693 0.000000 4.606059 3.183912 9.871434 7.885028 0.000000 7.035838 7.425631 1.361157 1.315902 8.724901 0.000000 5.768156 4.076721 11.953793 9.854574 2.429994 10.798097 0.000000 12.915152 14.059621 6.524371 8.466344 15.191112 7.179288 17.432787 0.000000 13.965959 14.769496 6.447504 8.617200 15.710619 7.459484 17.978790 2.420979 0.000000 2.831788 1.471166 10.125980 8.007143 3.272459 8.855043 3.335221 15.346777 16.146309 0.000000 3.522775 2.536383 10.810547 8.754204 2.464009 9.535866 2.444987 15.857692 16.666834 1.555558 0.000000 2.431842 2.465911 6.318366 4.271091 4.612103 5.023355 6.257524 11.617187 12.330734 3.848015 4.681323 0.000000 1.274668 1.387684 7.803447 5.777422 3.964256 6.490007 5.263452 12.859880 13.701342 2.497006 3.378040 1.506836 0.000000 3.720980 2.947332 5.905721 3.711937 4.871910 4.756879 6.437865 11.761646 12.213238 4.409997 5.330774 1.420562 2.585101 0.000000 2.849956 3.728595 5.554787 3.792037 5.548949 4.198728 7.398100 10.363233 11.224505 4.985464 5.653004 1.422218 2.501226 2.446045 0.000000 4.613301 3.099032 10.873494 8.808630 1.402352 9.680025 1.316909 16.194147 16.807999 2.562696 1.523421 5.126006 4.131505 5.465062 6.180639 0.000000 5.102398 5.171440 3.511690 1.426685 6.691663 2.304739 8.617975 9.356360 9.758874 6.621870 7.382829 2.848649 4.353616 2.455085 2.447600 7.534961 0.000000 4.877022 4.346492 4.609622 2.402565 5.944237 3.575826 7.666744 10.719854 11.004496 5.813101 6.671544 2.454792 3.863084 1.407150 2.818305 6.702381 1.420741 0.000000 4.247931 4.912662 4.158680 2.538172 6.512012 2.799824 8.490641 9.163110 9.897373 6.261985 6.931292 2.461088 3.808815 2.832309 1.402525 7.298551 1.426411 2.456557 0.000000 9.323036 9.842445 1.409426 3.541241 10.994107 2.424469 13.143530 5.137782 5.080186 11.263585 11.899331 7.426236 8.870621 7.169014 6.491086 12.018075 4.724618 5.931185 5.096321 0.000000 11.562875 12.387685 4.253957 6.346675 13.465425 5.130280 15.694183 2.458831 2.421354 13.757286 14.316026 9.938477 11.301270 9.867396 8.822655 14.512520 7.414220 8.702203 7.498690 2.845064 0.000000 9.104207 9.941509 2.471382 4.183458 11.114463 2.881188 13.307671 4.312822 4.873837 11.299101 11.869120 7.490556 8.838275 7.502061 6.356633 12.112960 5.070354 6.423715 5.041000 1.418753 2.466340 0.000000 10.693017 11.099572 2.431856 4.631277 12.179824 3.697082 14.322059 4.898087 4.225229 12.540340 13.188862 8.717800 10.186949 8.336688 7.855252 13.235079 5.937873 7.026727 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10.778354 8.496983 6.709229 6.852640 4.377971 4.564034 3.738667 2.413687 5.517791 4.754029 0.000000 3.947318 2.940138 9.148894 7.220329 1.018523 7.966083 3.326186 14.277817 14.872436 3.292052 2.610740 3.939543 3.375942 4.390859 4.712459 2.112112 6.001056 5.421256 5.685313 10.214936 12.617546 10.255214 11.439611 11.504912 12.562374 13.971276 4.095015 3.962391 3.607314 2.389915 2.878864 4.356872 4.854492 6.062976 6.461869 9.428439 11.600586 11.678359 13.517969 9.352986 0.000000 5.540386 4.014671 10.032583 8.096753 1.019035 8.969273 2.717208 15.457679 15.839135 4.192048 3.414515 5.250674 4.806100 5.306865 6.168488 2.113900 7.017048 6.233036 6.983353 11.169676 13.655999 11.370776 12.287761 12.643782 13.465972 15.033804 5.187622 4.468813 4.190278 3.620033 3.597414 5.000415 6.469734 6.620036 7.817891 10.639108 12.321546 12.908390 14.355774 10.086580 1.746699 0.000000 6.521964 4.707061 12.061422 9.992703 2.574626 10.971973 1.043187 17.660992 18.080560 4.196113 3.365126 6.709715 5.893312 6.727746 7.852833 1.979002 8.841236 7.849944 8.835490 13.270402 15.845875 13.509047 14.391809 14.820279 15.620623 17.252829 5.178138 3.966789 3.559201 4.117368 4.376973 6.116160 8.100104 8.148285 9.754424 12.755589 14.371631 15.091345 16.509113 12.054982 3.581461 2.446406 0.000000 12.164104 13.411288 6.273250 8.069378 14.656694 6.768094 16.860787 1.017118 3.322604 14.664768 15.195937 10.980358 12.174218 11.207882 9.693366 15.607812 8.851266 10.235376 8.548963 4.951773 2.647097 3.940609 4.973852 2.616986 4.006351 2.120312 14.567982 15.466117 16.144282 14.515159 13.524557 12.246385 9.732517 10.613601 7.550402 4.441085 6.000202 2.085803 4.508321 7.056682 13.727041 14.980248 17.139192 0.000000 13.834632 15.029119 7.531179 9.482560 16.132600 8.194478 18.385770 1.017737 2.685094 16.300792 16.790059 12.594114 13.815422 12.764793 11.322295 17.139056 10.365465 11.733112 10.143827 6.138354 3.397443 5.323868 5.823719 3.921740 4.580584 2.101642 16.239575 17.100258 17.753406 16.099906 15.101562 13.790717 11.384588 12.039553 9.159780 5.965922 6.739829 3.559401 4.704373 8.205477 15.209853 16.398738 18.617033 1.741481 0.000000 14.829212 15.707900 7.463018 9.621348 16.649431 8.442473 18.929015 2.559950 1.040830 17.069155 17.575707 13.264314 14.612198 13.190944 12.123414 17.744163 10.736167 12.001154 10.817891 6.083279 3.339370 5.779521 5.257607 4.530420 3.857029 1.981250 17.143095 17.786513 18.599264 16.972986 15.625852 14.142307 12.380949 12.102636 9.958564 6.701672 5.890698 4.715631 3.430847 7.878724 15.795350 16.788640 19.042983 3.558786 2.405995 0.000000 C17H20N8O 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 0 332.23489999999975 AuxInfo=1/0/N:24,25,14,15,22,23,18,19,11,10,21,12,20,17,16,26,13,7,5,9,8,2,3,4,6,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,24.2,25.2,26.1/rA:46O1NNN2NN2N2NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;;;s2;s10;;s1s2s12;s12;s12;s5s7s11;s4;s14s17;s15s17;s3;;s20;s20;s21s22;s21s23;s8s9s21;s10;s10;s11;s11;s2;s14;s15;s18;s19;s22;s23;s24;s25;s3;s5;s5;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6712640 0.0444249 0.0435557 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= 19306 NPrTT= 99396 LenC2= 12933 LenP2D= 39920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.66D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1170.97339486584 -1171.01371806696 -0.040323201120 -1170.01509399812 0.998624068841 -1171.25644010303 -1.241346104909 -1171.26902617719 -0.012586074162 -1171.37200401848 -0.102977841286 -1171.45583842035 -0.083834401866 -1171.49434565128 -0.038507230935 -1171.49936201298 -0.005016361702 -1171.50009006634 -0.000728053353 -1171.50027520107 -0.000185134732 -1171.50028420688 -0.000009005809 -1171.50023484239 0.000049364490 -1171.50023631918 -0.000001476795 -1171.50023135424 0.000004964943 -1171.50024063536 -0.000009281121 -1171.50024084522 -0.000000209862 -1171.50024085066 -0.000000005443 -1171.50024085115 -0.000000000490 -1171.50024085125 -0.000000000098 -1171.50024085130 -0.000000000048 -1171.50024085 21 1.165866992306e+03 -6.665243220818e+03 2.359943010511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 2.43D+03 4.14D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 6.13D+02 4.34D+00. 138 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.95D+00 1.63D-01. 138 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.15D-03 2.91D-03. 104 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.29D-07 4.48D-05. 12 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 3.11D-11 5.76D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 4.14D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 670 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 648.064 -5.737 236.765 -44.270 1.352 128.952 1121.740 0.905 526.628 -113.778 9.157 200.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5472.800S 2017-11-15T17:41:12.000+01:00 -18.73115 -14.09077 -14.08154 -14.03960 -14.02881 -14.02111 -14.01874 -13.96709 -13.96224 -10.00257 -9.98311 -9.97576 -9.97107 -9.95235 -9.93686 -9.92900 -9.92650 -9.92501 -9.92448 -9.92263 -9.91990 -9.91927 -9.91663 -9.91628 -9.91426 -9.90269 -1.00415 -0.94414 -0.87384 -0.87074 -0.86573 -0.84326 -0.79786 -0.78320 -0.77629 -0.77326 -0.72858 -0.70143 -0.69250 -0.69090 -0.68151 -0.64259 -0.60702 -0.59254 -0.58089 -0.56008 -0.55376 -0.53623 -0.53261 -0.52049 -0.51048 -0.49823 -0.49275 -0.48361 -0.48108 -0.46839 -0.46219 -0.43542 -0.42592 -0.41717 -0.41485 -0.40861 -0.40046 -0.39969 -0.39251 -0.38737 -0.38676 -0.38600 -0.37093 -0.36352 -0.35473 -0.34670 -0.34216 -0.33910 -0.33571 -0.32584 -0.32086 -0.31833 -0.31450 -0.30986 -0.30230 -0.28239 -0.24291 -0.24245 -0.23889 -0.22243 -0.21421 -0.21130 -0.20607 -0.20393 -0.20201 -0.19971 -0.19104 -0.11341 -0.06128 -0.05482 -0.05042 -0.04429 -0.00799 0.01913 0.02245 0.04258 0.04309 0.05148 0.05429 0.08248 0.08695 0.09027 0.10083 0.10142 0.10325 0.10826 0.11246 0.11772 0.11920 0.12407 0.13515 0.13695 0.14234 0.15286 0.15720 0.15988 0.16537 0.16804 0.17421 0.18108 0.18143 0.18660 0.19192 0.19594 0.19833 0.20231 0.21183 0.21950 0.23274 0.23697 0.24687 0.25088 0.26200 0.26275 0.26729 0.27122 0.27522 0.28770 0.28908 0.29453 0.29600 0.31190 0.31538 0.31859 0.32095 0.32391 0.32537 0.33179 0.33283 0.33809 0.34554 0.34721 0.35708 0.35787 0.36040 0.36187 0.36770 0.37081 0.37206 0.37848 0.38108 0.38644 0.38875 0.39237 0.39806 0.40169 0.40339 0.41046 0.41790 0.41963 0.42120 0.42467 0.43049 0.43369 0.44273 0.44411 0.45079 0.45458 0.46000 0.46292 0.47090 0.48034 0.48652 0.49132 0.49750 0.50586 0.51066 0.51371 0.52096 0.53131 0.53289 0.55761 0.57692 0.58529 0.58955 0.59185 0.59727 0.60385 0.61236 0.61565 0.62410 0.62703 0.63561 0.64142 0.65315 0.65799 0.66728 0.69402 0.70862 0.71941 0.73269 0.74860 0.76380 0.77430 0.78154 0.79389 0.79527 0.81379 0.83575 0.84656 0.85235 0.86789 0.90026 0.90271 0.90689 0.92237 0.92428 0.93185 0.93779 0.94672 0.95378 0.95837 0.97389 0.97921 0.99434 0.99839 1.01661 1.03060 1.03266 1.04460 1.05408 1.07612 1.08698 1.09224 1.10677 1.12183 1.12785 1.14125 1.15014 1.17523 1.19935 1.21418 1.24238 1.25074 1.26397 1.29626 1.30665 1.33284 1.35154 1.37339 1.39560 1.44747 1.46172 1.47020 1.49645 1.51676 1.53372 1.71743 22.25447 22.26994 22.42775 22.50120 22.50632 22.56227 22.56379 22.57483 22.57847 22.58176 22.64399 22.64877 22.65404 22.70871 22.71213 22.76428 22.77380 31.36972 31.43782 31.43883 31.49066 31.50723 31.54506 31.54551 31.56116 41.57158 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 O N N N N N N N N 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 -0.282589 -0.388089 -0.397172 -0.166898 -0.633077 -0.010034 -0.338737 -0.656863 -0.377659 -0.383006 -0.449167 0.276959 0.153146 -0.333224 -0.345751 0.124547 0.173222 -0.372218 -0.300610 0.489077 0.363946 -0.392182 -0.421475 -0.338747 -0.341394 0.072889 0.258895 0.238853 0.247469 0.230889 0.311857 0.215560 0.276358 0.249885 0.260902 0.264587 0.227147 0.218457 0.287490 0.309037 0.322483 0.312179 0.200659 0.314777 0.314955 0.212667 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N N N N N N C C C C C C C C C C C C C C C C C -0.282589 -0.076232 -0.088135 -0.166898 0.001586 -0.010034 -0.138079 -0.027131 -0.164992 0.114741 0.029190 0.276959 0.153146 -0.117663 -0.069392 0.124547 0.173222 -0.122333 -0.039708 0.489077 0.363946 -0.127595 -0.194327 -0.120290 -0.053904 0.072889 0.00000 -1.65282553e+00 -3.37882907e-01 4.80567520e-01 6.48063714e+02 -5.73697394e+00 2.36765227e+02 -4.42698365e+01 1.35215622e+00 1.28951636e+02 -12.0558 -2.4099 -0.0007 0.0008 0.0015 1.7364 5.4639 11.1216 21.5173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.2723 11.0727 21.3818 26.1730 30.0787 32.1286 45.7473 61.6290 63.3375 80.6409 111.8500 123.8783 150.7090 172.2887 196.6538 208.1446 212.7769 232.3309 293.5861 311.6604 314.2927 343.9380 369.8595 390.5650 393.2337 404.8140 409.9445 416.2442 424.3545 447.4280 451.2667 464.2716 471.7111 477.8541 492.2945 514.1503 531.5883 541.7228 576.4713 601.5006 630.9653 632.2357 646.9398 658.2654 665.0923 686.3918 722.8801 723.0007 747.8449 761.1979 766.3560 809.2384 811.5704 827.4659 834.0102 835.5150 839.8823 853.1943 870.8595 876.8286 917.2185 964.4474 965.3632 973.4826 989.9681 998.2521 1002.8733 1003.5792 1014.0320 1035.2565 1052.7123 1072.2714 1075.5498 1091.6300 1113.0772 1116.2618 1139.8495 1144.4357 1165.3970 1170.2512 1186.9724 1188.5218 1219.3709 1244.6608 1262.8320 1281.6818 1301.8421 1307.0284 1310.2215 1345.5250 1350.3797 1368.7148 1375.0068 1384.6338 1389.8777 1420.7040 1424.4242 1443.9968 1462.4256 1473.0646 1484.3626 1502.9431 1518.7449 1554.4714 1577.6976 1593.1652 1601.5883 1611.9655 1615.2329 1622.7639 1637.0524 1638.8552 3016.2155 3021.9035 3092.1618 3100.2255 3124.9828 3126.2158 3130.8224 3151.0262 3163.3659 3171.3311 3173.5140 3183.0124 3300.4413 3328.8580 3383.3396 3519.1112 3537.5713 3566.9186 3667.1535 3681.2346 4.8659 6.5507 5.2771 4.6353 5.5419 5.5110 4.9814 4.1196 5.5718 3.9862 5.2983 5.3922 5.3365 5.7432 5.4539 5.2404 5.1488 4.7335 4.5393 5.1780 2.8383 5.1979 4.6857 1.3067 1.8695 2.6538 3.0739 1.9528 2.5564 1.3592 1.7099 1.5016 3.0794 3.7432 2.3707 2.9800 3.0325 4.0062 1.2313 4.8665 6.4323 5.7604 3.3585 4.0602 3.5462 3.8429 1.3275 4.1584 4.0338 3.0892 4.3854 1.3478 5.0060 2.3045 1.5483 1.3648 1.4682 1.6783 2.2815 1.6507 4.5462 1.3780 1.4186 2.4175 1.3918 2.7699 2.7657 1.4257 1.8851 1.8292 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