Gaussian 09 GINC-KIMIK2030 CBGUSER 000253499 EM64L-G09RevD.01 12-Feb-2018 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 350.2682999999997 0 1 AuxInfo=1/0/N:22,23,28,17,18,19,20,26,27,12,13,14,15,24,25,7,8,16,9,10,21,11,2,4,3,6,5,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2,28.1/rA:45O1N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s2s4s7;s2s3s8;s3s4s5;s7;s7;s8;s8;;s12;s13;s14;s15;s1s6s16;s17s18;s19s20;s16;s16;s24;s25;s26s27;s12;s13;s14;s15;s5;s17;s18;s19;s20;s6;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-617.inp" -scrdir="/scratch/" chk=000253499.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 000253499 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 22 23 24 24 25 25 26 26 27 27 28 21 9 10 10 11 9 11 6 11 33 21 38 9 12 13 10 14 15 17 29 18 30 19 31 20 32 21 24 25 22 34 22 35 23 36 23 37 39 40 26 41 27 42 28 43 28 44 45 1.2119 1.3712 1.3779 1.3725 1.3802 1.3739 1.3821 1.4062 1.4225 1.0394 1.4368 1.0339 1.4809 1.4052 1.4052 1.4786 1.407 1.4069 1.3969 1.0927 1.3966 1.0916 1.3962 1.0939 1.3963 1.0939 1.4923 1.401 1.402 1.3988 1.0891 1.3991 1.0888 1.3989 1.0889 1.3988 1.089 1.0896 1.0896 1.3979 1.0915 1.397 1.0921 1.3987 1.0895 1.3997 1.0893 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 9 6 6 11 5 5 21 9 9 12 10 10 14 2 2 4 2 2 3 3 3 4 7 7 17 7 7 18 8 8 19 8 8 20 21 21 24 12 12 22 13 13 22 14 14 23 15 15 23 1 1 6 17 17 18 19 19 20 16 16 26 16 16 27 24 24 28 25 25 28 26 26 27 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 11 11 11 33 33 21 38 38 12 13 13 14 15 15 4 7 7 3 8 8 4 5 5 17 29 29 18 30 30 19 31 31 20 32 32 24 25 25 22 34 34 22 35 35 23 36 36 23 37 37 6 16 16 18 39 39 20 40 40 26 41 41 27 42 42 28 43 43 28 44 44 27 45 45 117.532 116.105 115.624 118.022 111.9119 114.3634 119.6651 111.2834 118.3714 119.8515 120.0591 120.0886 120.0661 120.1686 119.7653 123.4418 118.3717 118.1864 122.8753 118.5887 118.5344 124.3776 116.1524 119.174 119.7303 119.9129 120.3558 119.7506 119.9416 120.3072 119.9096 119.9194 120.171 119.9084 119.9525 120.1389 119.1691 120.1671 120.6376 120.1624 119.7964 120.041 120.1468 119.8571 119.9959 120.1681 119.8007 120.0312 120.1688 119.7893 120.0419 120.199 126.1294 113.4296 120.12 119.9427 119.9371 120.0797 119.9607 119.9596 119.5039 120.0119 120.4833 119.4835 120.341 120.1711 120.0666 119.85 120.0829 120.0867 119.9037 120.0096 120.2181 119.9042 119.8775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 11 11 10 10 11 11 9 9 11 11 33 33 6 6 33 33 5 5 38 38 12 12 13 13 9 9 13 13 9 9 12 12 14 14 15 15 10 10 15 15 10 10 14 14 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 24 24 25 25 21 21 25 25 21 21 24 24 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 41 41 16 16 42 42 24 24 43 43 25 25 44 44 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 10 10 10 10 11 11 9 9 11 11 6 6 6 6 11 11 11 11 21 21 21 21 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 7 3 8 2 8 4 5 2 7 3 5 21 38 21 38 3 4 3 4 1 16 1 16 2 4 2 4 17 29 17 29 18 30 18 30 2 3 2 3 19 31 19 31 20 32 20 32 22 34 22 34 22 35 22 35 23 36 23 36 23 37 23 37 1 6 1 6 26 41 26 41 27 42 27 42 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19 40 28 43 28 43 28 44 28 44 27 45 27 45 26 45 26 45 -1.2782 178.663 0.5329 -179.0107 1.2119 -179.2444 -2.4397 171.2389 0.188 -179.7533 1.7684 -171.7322 -73.4012 70.5747 62.4691 -153.5551 166.8332 -19.1407 31.9978 -153.9762 -18.8792 166.4336 -160.3566 24.9562 31.5321 -148.5237 -148.127 31.8173 179.9217 -0.4264 -0.4194 179.2326 179.8633 0.1327 0.2051 -179.5255 12.3967 -167.1669 -167.6804 12.756 179.9724 -0.0503 0.0492 -179.9735 179.9728 -0.2007 -0.1041 179.7224 0.32 -179.8758 -179.3304 0.4738 0.1094 -179.724 179.839 0.0055 0.0216 -179.9366 -179.9557 0.0861 0.0885 179.9924 -179.7377 0.1662 -54.1627 120.1511 123.9881 -61.6981 178.8359 -0.8123 0.6941 -178.9541 -178.5647 0.6827 -0.4414 178.806 -0.0067 179.85 -179.8104 0.0463 -0.2095 179.9338 179.6237 -0.233 -0.0377 -179.9933 179.9204 -0.0352 -0.0176 179.938 -179.9213 0.0343 -0.4292 179.8267 179.2173 -0.5268 -0.0764 179.8966 -179.3251 0.6479 -0.0826 -179.9046 179.6609 -0.1611 0.3377 -179.8403 -179.6353 0.1867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 106669 LenC2= 16298 LenP2D= 49731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.57D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00447 0.00722 0.01016 0.01043 0.01114 0.01648 0.01714 0.01718 0.01738 0.01910 0.01942 0.02013 0.02036 0.02046 0.02062 0.02064 0.02074 0.02080 0.02088 0.02096 0.02101 0.02102 0.02103 0.02104 0.02106 0.02108 0.02111 0.02113 0.02114 0.02117 0.02119 0.02121 0.02124 0.02124 0.02149 0.02198 0.02531 0.03789 0.04234 0.04702 0.04809 0.12072 0.13913 0.15916 0.15936 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16007 0.16019 0.16025 0.16191 0.21540 0.21921 0.21995 0.22000 0.22001 0.22004 0.22039 0.22286 0.23398 0.23492 0.23529 0.23819 0.24496 0.24844 0.24908 0.24996 0.25015 0.25029 0.25332 0.25449 0.26600 0.27987 0.32768 0.34370 0.34379 0.34499 0.34510 0.34624 0.34642 0.34665 0.34812 0.34853 0.34861 0.34874 0.34881 0.34904 0.34923 0.34935 0.34946 0.35064 0.40262 0.41266 0.41407 0.41420 0.41634 0.41678 0.41723 0.41850 0.42138 0.44528 0.44872 0.44943 0.45137 0.45288 0.45482 0.45699 0.45721 0.45885 0.45907 0.46085 0.46178 0.46244 0.46516 0.47869 0.48841 0.49591 0.50211 0.52917 0.53599 0.85997 RFO step: Lambda=-9.64088028D-09. 1 2 0.00044177 0.00000012 0.00000007 0.00000002 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 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 2.41508 2.59033 2.60609 2.58449 2.58933 2.59314 2.60347 2.63596 2.58030 1.93646 2.61585 1.93701 2.80600 2.68475 2.68410 2.80231 2.68464 2.68529 2.66364 2.06668 2.66367 2.06702 2.66421 2.06685 2.66322 2.06717 2.82696 2.68063 2.68475 2.67495 2.07013 2.67536 2.07032 2.67501 2.07030 2.67602 2.07017 2.07088 2.07102 2.66431 2.06886 2.66647 2.07265 2.67378 2.06978 2.67357 2.06990 2.07024 2.03652 1.99848 1.99952 2.09390 2.01197 2.17712 2.05939 1.97153 2.25026 2.09287 2.10737 2.08294 2.09873 2.09837 2.08608 2.16175 2.05820 2.06323 2.16590 2.05923 2.05805 2.20418 2.04685 2.03215 2.09877 2.06455 2.11986 2.09973 2.07246 2.11099 2.09699 2.06716 2.11903 2.09708 2.06913 2.11697 2.04450 2.15488 2.08366 2.09723 2.09216 2.09379 2.09632 2.09313 2.09373 2.09700 2.09232 2.09386 2.09698 2.09198 2.09423 2.08315 2.16314 2.03688 2.09138 2.09625 2.09556 2.09224 2.09546 2.09549 2.10001 2.06164 2.12152 2.09744 2.11336 2.07180 2.09653 2.09168 2.09497 2.09732 2.09101 2.09480 2.09129 2.09723 2.09462 0.00456 -3.13568 0.00003 -3.14117 -0.00408 3.13712 0.00426 -3.13580 -0.00441 3.13583 -0.00026 3.13981 3.10347 0.02382 -0.01769 -3.09734 3.13367 -0.00655 -0.03041 3.11256 -0.02280 3.12471 3.04546 -0.09022 -0.02748 3.11538 3.11168 -0.02864 3.14021 -0.00089 0.00102 -3.14008 -3.13906 -0.00141 0.00012 3.13777 -0.00674 3.13522 3.13367 -0.00756 3.14024 -0.00122 -0.00017 3.14155 -3.13998 0.00125 0.00043 -3.14153 -0.00115 3.14083 3.13994 -0.00127 -0.00113 3.13907 -3.13869 0.00151 -0.00022 3.14142 3.14124 -0.00030 -0.00030 3.14129 -3.14152 0.00007 -0.24565 2.88972 2.87746 -0.27035 3.13874 0.00239 0.01484 -3.12151 -3.13612 -0.03183 -0.01340 3.09089 0.00013 -3.14073 3.14134 0.00048 0.00100 -3.14132 -3.13920 0.00167 0.00036 -3.14141 -3.14129 0.00013 -0.00010 -3.14151 3.14150 0.00008 -0.00503 3.13830 3.13114 -0.00871 0.00217 3.13327 -3.10301 0.02809 -0.00632 -3.13907 3.13353 0.00077 0.00774 3.14050 -3.12333 0.00943 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00003 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00007 0.00000 -0.00007 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00014 -0.00022 0.00002 -0.00034 -0.00014 -0.00012 0.00000 0.00001 -0.00027 -0.00020 0.00015 0.00023 -0.00006 -0.00004 -0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00008 0.00003 0.00009 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00027 0.00020 0.00031 0.00023 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00009 0.00005 0.00012 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00009 -0.00008 0.00004 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00004 -0.00004 0.00004 -0.00004 -0.00004 0.00007 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00007 -0.00005 -0.00002 0.00006 0.00014 -0.00018 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00001 -0.00001 0.00007 0.00006 -0.00002 -0.00004 0.00003 0.00008 0.00001 -0.00002 -0.00010 0.00013 -0.00026 0.00009 -0.00030 -0.00007 0.00000 -0.00002 0.00004 -0.00023 -0.00017 0.00025 0.00031 -0.00023 -0.00016 -0.00022 -0.00015 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00013 0.00006 0.00014 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00056 0.00049 0.00063 0.00056 0.00002 0.00000 -0.00005 -0.00007 -0.00003 0.00005 0.00005 0.00013 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00004 -0.00001 0.00001 -0.00009 -0.00007 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00004 -0.00001 2.41510 2.59038 2.60605 2.58453 2.58929 2.59310 2.60354 2.63594 2.58031 1.93647 2.61585 1.93698 2.80600 2.68475 2.68410 2.80231 2.68465 2.68529 2.66364 2.06668 2.66367 2.06702 2.66421 2.06685 2.66322 2.06718 2.82696 2.68061 2.68478 2.67495 2.07013 2.67535 2.07032 2.67501 2.07030 2.67602 2.07017 2.07088 2.07102 2.66433 2.06887 2.66645 2.07265 2.67376 2.06978 2.67359 2.06990 2.07024 2.03651 1.99846 1.99951 2.09397 2.01191 2.17710 2.05945 1.97167 2.25008 2.09287 2.10738 2.08293 2.09873 2.09837 2.08608 2.16176 2.05815 2.06328 2.16592 2.05926 2.05801 2.20419 2.04686 2.03213 2.09877 2.06454 2.11987 2.09973 2.07247 2.11098 2.09699 2.06716 2.11904 2.09708 2.06912 2.11698 2.04449 2.15492 2.08363 2.09724 2.09216 2.09379 2.09632 2.09313 2.09374 2.09700 2.09232 2.09387 2.09698 2.09198 2.09423 2.08312 2.16313 2.03691 2.09138 2.09625 2.09556 2.09224 2.09547 2.09548 2.10003 2.06164 2.12150 2.09745 2.11339 2.07176 2.09653 2.09167 2.09498 2.09733 2.09101 2.09479 2.09128 2.09724 2.09463 0.00450 -3.13567 0.00002 -3.14110 -0.00402 3.13710 0.00422 -3.13577 -0.00434 3.13583 -0.00028 3.13972 3.10360 0.02355 -0.01761 -3.09765 3.13360 -0.00655 -0.03043 3.11261 -0.02303 3.12454 3.04570 -0.08991 -0.02771 3.11522 3.11146 -0.02880 3.14024 -0.00086 0.00104 -3.14007 -3.13908 -0.00142 0.00010 3.13777 -0.00668 3.13535 3.13373 -0.00742 3.14023 -0.00125 -0.00019 3.14152 -3.13999 0.00123 0.00043 -3.14153 -0.00116 3.14081 3.13993 -0.00129 -0.00112 3.13907 -3.13870 0.00149 -0.00020 3.14144 3.14127 -0.00027 -0.00029 3.14131 -3.14150 0.00010 -0.24509 2.89022 2.87809 -0.26978 3.13876 0.00239 0.01479 -3.12158 -3.13615 -0.03177 -0.01336 3.09102 0.00013 -3.14074 3.14135 0.00048 0.00101 -3.14131 -3.13919 0.00168 0.00035 -3.14142 -3.14129 0.00012 -0.00010 -3.14152 3.14149 0.00007 -0.00502 3.13832 3.13117 -0.00867 0.00216 3.13328 -3.10309 0.02802 -0.00630 -3.13908 3.13354 0.00076 0.00771 3.14051 -3.12338 0.00942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002693 0.000442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.185130e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 22 23 24 24 25 25 26 26 27 27 28 21 9 10 10 11 9 11 6 11 33 21 38 9 12 13 10 14 15 17 29 18 30 19 31 20 32 21 24 25 22 34 22 35 23 36 23 37 39 40 26 41 27 42 28 43 28 44 45 1.278 1.3707 1.3791 1.3677 1.3702 1.3722 1.3777 1.3949 1.3654 1.0247 1.3842 1.025 1.4849 1.4207 1.4204 1.4829 1.4207 1.421 1.4095 1.0936 1.4096 1.0938 1.4098 1.0937 1.4093 1.0939 1.496 1.4185 1.4207 1.4155 1.0955 1.4157 1.0956 1.4156 1.0956 1.4161 1.0955 1.0959 1.0959 1.4099 1.0948 1.411 1.0968 1.4149 1.0953 1.4148 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 9 6 6 11 5 5 21 9 9 12 10 10 14 2 2 4 2 2 3 3 3 4 7 7 17 7 7 18 8 8 19 8 8 20 21 21 24 12 12 22 13 13 22 14 14 23 15 15 23 1 1 6 17 17 18 19 19 20 16 16 26 16 16 27 24 24 28 25 25 28 26 26 27 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 11 11 11 33 33 21 38 38 12 13 13 14 15 15 4 7 7 3 8 8 4 5 5 17 29 29 18 30 30 19 31 31 20 32 32 24 25 25 22 34 34 22 35 35 23 36 36 23 37 37 6 16 16 18 39 39 20 40 40 26 41 41 27 42 42 28 43 43 28 44 44 27 45 45 116.684 114.5043 114.5643 119.9717 115.2772 124.7397 117.9945 112.9603 128.9303 119.9126 120.7436 119.3436 120.2484 120.228 119.5236 123.8591 117.9262 118.2147 124.0971 117.9851 117.9179 126.2903 117.2758 116.4339 120.2509 118.2899 121.4592 120.3056 118.7433 120.9507 120.1489 118.4396 121.4115 120.1541 118.5523 121.2936 117.1411 123.4656 119.385 120.1627 119.872 119.9654 120.1102 119.9277 119.9621 120.1492 119.8813 119.9695 120.1479 119.8614 119.9907 119.3558 123.9386 116.7046 119.8271 120.1063 120.0666 119.8763 120.0611 120.0625 120.3218 118.1235 121.554 120.1744 121.0866 118.7053 120.1224 119.8444 120.0331 120.1678 119.8062 120.0233 119.8223 120.1626 120.0131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 11 11 10 10 11 11 9 9 11 11 33 33 6 6 33 33 5 5 38 38 12 12 13 13 9 9 13 13 9 9 12 12 14 14 15 15 10 10 15 15 10 10 14 14 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 24 24 25 25 21 21 25 25 21 21 24 24 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 41 41 16 16 42 42 24 24 43 43 25 25 44 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 10 10 10 10 11 11 9 9 11 11 6 6 6 6 11 11 11 11 21 21 21 21 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 7 3 8 2 8 4 5 2 7 3 5 21 38 21 38 3 4 3 4 1 16 1 16 2 4 2 4 17 29 17 29 18 30 18 30 2 3 2 3 19 31 19 31 20 32 20 32 22 34 22 34 22 35 22 35 23 36 23 36 23 37 23 37 1 6 1 6 26 41 26 41 27 42 27 42 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19 40 28 43 28 43 28 44 28 44 27 45 27 45 26 45 26 0.2614 -179.6613 0.0017 -179.9758 -0.234 179.7435 0.2442 -179.6682 -0.2529 179.6697 -0.015 179.898 177.8156 1.3647 -1.0137 -177.4647 179.5461 -0.3751 -1.7422 178.3367 -1.3063 179.0326 174.4918 -5.1693 -1.5746 178.4982 178.286 -1.6412 179.921 -0.0509 0.0584 -179.9134 -179.8547 -0.0807 0.0067 179.7807 -0.386 179.635 179.5458 -0.4331 179.9225 -0.0701 -0.0098 179.9976 -179.9078 0.0715 0.0246 -179.9962 -0.0656 179.9563 179.9053 -0.0728 -0.0645 179.8557 -179.8335 0.0867 -0.0126 179.9903 179.9798 -0.0174 -0.0169 179.9829 -179.9956 0.0043 -14.075 165.569 164.8662 -15.4898 179.8367 0.1369 0.8504 -178.8494 -179.6867 -1.8235 -0.768 177.0951 0.0075 -179.9506 179.9856 0.0275 0.0575 -179.9844 -179.8627 0.0955 0.0203 -179.9897 -179.9825 0.0074 -0.0056 -179.9955 179.9946 0.0047 -0.2884 179.8116 179.401 -0.4991 0.1245 179.5232 -177.7891 1.6096 -0.3621 -179.8555 179.5378 0.0444 0.4435 179.9376 -178.9539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.2682999999997 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2.448394 0.000000 5.121600 9.677519 8.760630 7.257260 6.502207 5.142044 8.728260 11.142941 8.490340 9.746385 7.474747 10.101904 7.786089 12.244259 11.520263 2.836120 10.591336 8.414058 13.554710 12.905120 4.330550 9.828983 13.862062 2.447855 2.449308 1.414904 1.414794 0.000000 8.822019 2.451029 4.869818 4.060794 6.215387 6.733572 2.164995 4.373765 2.699018 3.767801 4.901883 1.093641 3.433452 3.952860 5.793002 8.881276 2.189032 3.921307 5.140364 6.657474 8.117376 3.449048 6.387413 10.254532 8.506298 11.162316 9.584103 10.862875 0.000000 6.186332 4.081867 4.933470 2.494432 4.366351 3.908611 2.169817 6.393174 2.723956 4.969546 3.823990 3.436869 1.093819 6.920332 7.458301 5.254555 3.920623 2.183842 8.328758 8.779644 5.072773 3.445644 9.166746 6.602966 4.516898 7.228097 5.392902 6.709028 4.324212 0.000000 8.841375 2.465157 4.063613 4.876670 6.221737 7.252100 4.384476 2.166666 3.775745 2.707435 4.904264 3.956708 5.803260 1.093729 3.436726 9.679331 5.138775 6.664371 2.188881 3.922541 8.539161 6.389180 3.448973 10.952485 9.716032 12.104298 11.000474 12.129307 2.956582 6.370143 0.000000 6.211643 4.077129 2.464181 4.905027 4.338491 5.732272 6.380748 2.168355 4.953399 2.709417 3.784113 6.905863 7.449778 3.437626 1.093901 7.994500 8.313795 8.770549 3.922729 2.187313 6.534062 9.154883 3.448446 8.942317 8.635395 10.309595 10.045742 10.809698 6.352024 7.364195 4.324928 0.000000 2.257906 4.740608 2.604743 3.297739 1.024729 2.053405 5.734183 4.960473 4.427393 3.955651 2.123475 6.940090 6.053367 6.320142 4.906141 3.986249 8.179683 7.443136 7.384870 6.219692 2.499813 8.402422 7.345984 4.892173 4.826333 6.258947 6.208344 6.821444 7.018622 5.389348 6.662204 4.054376 0.000000 10.635582 4.884705 7.235748 5.876391 8.194252 8.391443 3.445822 6.893778 4.687435 6.246261 7.000716 2.173698 3.922399 6.347931 8.314370 10.193266 1.095467 3.442732 7.382686 9.125855 9.733836 2.180087 8.719429 11.564747 9.513544 12.243743 10.331561 11.681139 2.525968 5.016083 5.281449 8.871554 9.107042 0.000000 8.558103 5.875888 7.273580 4.915216 6.884279 6.333874 3.446459 8.325241 4.697850 7.036085 6.283664 3.923496 2.174391 8.524887 9.550908 7.230774 3.442765 1.095565 9.879767 10.775647 7.367985 2.180330 10.927053 8.471505 6.182128 8.779883 6.601896 7.937571 5.016853 2.518714 7.736676 9.620707 7.906780 4.348251 0.000000 10.658750 4.897207 5.868824 7.236643 8.191208 9.382084 6.905324 3.445265 6.251804 4.690037 6.992076 6.356618 8.325080 2.174147 3.924595 11.834663 7.387008 9.134646 1.095558 3.443632 10.570669 8.725145 2.180238 13.033921 12.018686 14.267473 13.348557 14.415717 5.289256 8.888934 2.525737 5.018276 8.404956 7.291341 10.218346 0.000000 8.588565 5.879348 4.891163 7.253667 6.860432 8.254686 8.322348 3.445022 7.028092 4.689361 6.250954 8.520117 9.550399 3.924546 2.173401 10.491156 9.873514 10.774420 3.443623 1.095485 9.016874 10.923300 2.180885 11.384793 11.155757 12.769015 12.566409 13.315652 7.728972 9.628036 5.018011 2.523007 6.520036 10.209253 11.715343 4.349046 0.000000 3.270027 4.611852 3.849647 2.205327 2.027779 1.025022 4.197726 6.118274 3.530224 4.682291 2.488509 5.611788 3.869403 7.160635 6.687064 2.755460 6.522490 5.103210 8.491376 8.096253 2.179450 6.314217 8.905721 4.130389 2.713446 5.116458 4.061682 5.091868 6.131721 2.920262 7.046872 6.174990 2.912036 7.584593 5.314290 9.328833 8.682927 0.000000 10.521557 6.173568 8.179805 6.190754 8.452950 8.229159 3.932374 8.520991 5.417216 7.526744 7.529024 3.441214 3.440669 8.296830 9.896491 9.512407 2.181929 2.181700 9.493455 10.916522 9.425310 1.095864 10.739909 10.812282 8.563231 11.224900 9.082111 10.431016 4.357902 4.353012 7.312784 10.235842 9.459479 2.512372 2.511929 9.561876 11.956949 7.264482 0.000000 10.549327 6.181600 6.172845 8.169229 8.437807 9.782986 8.525396 3.930270 7.524976 5.413190 7.506269 8.299185 9.901518 3.441169 3.441092 12.170544 9.493014 10.920358 2.181537 2.182032 10.762039 10.741199 1.095937 13.212359 12.623607 14.548847 14.017993 14.924943 7.313361 10.248110 4.357430 4.356506 8.343984 9.558117 11.961454 2.511811 2.512681 9.990601 11.669561 0.000000 2.517067 8.854161 7.191015 6.643532 4.911018 3.996083 8.798179 9.613172 8.010527 8.445008 6.214490 10.209741 8.347627 10.917340 9.599488 2.162148 11.091443 9.407477 12.054418 10.876975 2.642447 10.734831 12.040250 1.094796 3.432280 2.191315 3.920511 3.450076 10.680876 7.296963 11.100681 8.696191 4.720047 12.165080 9.312379 13.046505 11.058636 4.621081 11.582628 13.022896 0.000000 4.080920 6.429308 5.891130 4.050746 3.955998 2.646676 5.426700 8.117353 5.201940 6.668393 4.541135 6.803769 4.603885 9.094188 8.712575 2.197839 7.398961 5.447900 10.447651 10.117297 2.829047 6.817970 10.911885 3.453659 1.096797 3.923612 2.163480 3.433577 7.530636 3.536712 8.883231 8.183649 4.655171 8.487739 5.249574 11.240612 10.690712 2.124519 7.574548 11.997433 4.346559 0.000000 4.934631 10.702315 9.358571 8.334965 7.029737 5.849819 10.154816 11.796978 9.663428 10.515649 8.221264 11.566537 9.392954 13.027500 11.931743 3.444307 12.218031 10.186794 14.246459 13.253224 4.660432 11.591036 14.354377 2.173567 3.922835 1.095278 3.441601 2.180103 12.212291 8.299914 13.076609 11.084060 7.043650 13.313005 9.821437 15.190476 13.500959 6.145252 12.276936 15.369296 2.527936 5.018793 0.000000 5.859990 8.761181 8.360056 6.421102 6.361195 4.989869 7.389969 10.571216 7.461692 9.108564 7.001923 8.672079 6.270363 11.500120 11.188476 3.445739 8.967510 6.676092 12.872436 12.594772 4.739105 8.070817 13.378976 3.921348 2.174236 3.441567 1.095342 2.179952 9.541481 5.271700 11.213531 10.645483 6.963807 10.031749 6.084119 13.627947 13.159307 4.537238 8.573879 14.467412 5.015708 2.482465 4.347676 0.000000 6.192953 10.656511 9.826868 8.240440 7.584736 6.215743 9.568362 12.193682 9.433436 10.782607 8.526305 10.911724 8.537448 13.268857 12.599672 3.931643 11.302869 9.034781 14.593107 13.988007 5.425925 10.444673 14.929354 3.440781 3.441144 2.181697 2.179992 1.095523 11.722146 7.485327 13.116998 11.899706 7.916770 12.381849 8.452195 15.436357 14.407833 6.108395 10.962296 15.996351 4.359664 4.333622 2.513544 2.510846 0.000000 0.2249640 0.0886077 0.0637086 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 20503 NPrTT= 106669 LenC2= 15740 LenP2D= 47839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.09D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 291 292 293 293 293 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1195.52510863697 -1195.46554623664 0.059562400331 -1195.79775691821 -0.332210681565 -1195.87040700910 -0.072650090894 -1195.93948944016 -0.069082431056 -1195.94325239783 -0.003762957673 -1195.94427026998 -0.001017872150 -1195.94441358815 -0.000143318176 -1195.94444021191 -0.000026623754 -1195.94439210606 0.000048105851 -1195.94440635411 -0.000014248054 -1195.94440154905 0.000004805060 -1195.94440703194 -0.000005482887 -1195.94440720650 -0.000000174557 -1195.94440721137 -0.000000004875 -1195.94440721147 -0.000000000101 -1195.94440721146 0.000000000016 -1195.94440721161 -0.000000000154 -1195.94440721 18 1.190817384193e+03 -7.365304879825e+03 2.687707516339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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. -4.88419417e-01 8.06277832e-01 -6.33940358e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023670680 -0.034566461 0.058082336 0.003670459 0.004586190 -0.000692644 -0.008684323 -0.002724654 -0.003428467 -0.006545616 -0.011635178 -0.002989361 0.011878433 -0.002773913 0.022279206 -0.008221609 0.020522541 -0.005476244 0.002958982 -0.014029902 -0.000772015 -0.012338134 0.004113551 -0.001731042 0.004085287 -0.012597086 0.000766776 -0.013068985 0.003071801 -0.000736170 0.010781850 0.005181181 -0.002467876 0.010222431 -0.001563327 -0.001819992 -0.007947491 -0.005061031 0.000350383 -0.000857198 0.011821502 0.002463891 -0.006595558 -0.009183246 -0.003628882 0.008897433 -0.004361617 -0.000600973 0.007761437 0.005603946 -0.003147724 -0.009048819 0.001638502 0.003737208 0.005431075 0.007029207 0.003598716 0.000650098 -0.009283709 -0.002745304 -0.011064613 0.022859881 -0.061430685 -0.002657580 0.011574675 0.000909179 0.011572724 -0.003672478 0.001737292 -0.001762031 -0.008043233 0.004560356 0.006914202 0.005003959 -0.004737082 -0.007545015 -0.006701125 0.002980471 -0.001462973 0.010153753 -0.002448473 -0.009737307 0.006593228 -0.000665871 0.000353120 -0.002249127 0.000134848 -0.000142669 -0.002564632 0.000297269 -0.002569948 -0.000562722 -0.000943371 -0.001789173 0.001899676 0.000275994 0.003621680 0.009131111 -0.007874032 0.002772488 0.003001901 -0.001384552 -0.003943565 0.001418643 0.001960574 0.003046080 0.002684111 0.001824771 0.001212704 -0.004061766 -0.001155982 -0.003833397 -0.007865521 0.004159888 -0.000908578 0.004226935 0.000367764 0.004100973 -0.001378920 0.000601221 0.000956064 -0.002176511 0.000673958 0.003145399 0.000885070 -0.000754643 -0.003385680 -0.001897717 0.000792799 -0.000217714 0.004110709 -0.000868656 -0.003375622 0.001841803 -0.000054857 0.061430685 0.010249507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1195.96945170293 -1195.96947091278 -0.000019209851 -1195.96947083227 0.000000080507 -1195.96947096831 -0.000000136042 -1195.96947099860 -0.000000030286 -1195.96947100286 -0.000000004260 -1195.96947100294 -0.000000000084 -1195.96947100294 0.000000000000 -1195.96947100 8 1.190132825063e+03 -7.241081992413e+03 2.625768221449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V V V -18.746335 -14.081881 -14.079772 -14.017631 -14.014392 -14.005389 -10.026088 -10.016778 -9.995729 -9.992448 -9.936373 -9.929725 -9.927276 -9.924502 -9.924171 -9.922330 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0.127330 0.128870 0.129191 0.133477 0.136410 0.147152 0.147860 0.157178 0.160181 0.166862 0.172606 0.184731 0.187873 0.194642 0.196819 0.200120 0.204160 0.207072 0.213442 0.215916 0.223856 0.229201 0.234378 0.241002 0.251142 0.254876 0.257501 0.262807 0.265042 0.268288 0.269512 0.275264 0.276685 0.282632 0.288098 0.291330 0.299502 0.305015 0.310985 0.316707 0.316886 0.318617 0.321692 0.327558 0.331308 0.335836 0.337857 0.342955 0.347593 0.352269 0.358214 0.360833 0.363280 0.365161 0.367214 0.370484 0.374475 0.380782 0.384240 0.385830 0.386431 0.390058 0.392531 0.394433 0.395909 0.396661 0.398718 0.401284 0.407927 0.412372 0.414047 0.415865 0.421911 0.431422 0.434278 0.442490 0.445936 0.455123 0.459599 0.468735 0.472625 0.476027 0.480769 0.493157 0.496137 0.506888 0.516503 0.524723 0.535831 0.552647 0.575294 0.576574 0.578587 0.582567 0.591096 0.599291 0.612054 0.616773 0.619889 0.625392 0.628554 0.632323 0.639906 0.641443 0.650685 0.660525 0.668784 0.688536 0.700054 0.701065 0.711636 0.714609 0.717280 0.719879 0.734761 0.758743 0.763803 0.788170 0.801860 0.828022 0.856031 0.863739 0.874207 0.884062 0.894107 0.900790 0.913898 0.925132 0.929193 0.935522 0.952939 0.962907 0.966762 0.978052 0.981604 0.986891 0.994697 1.017861 1.032571 1.040445 1.049423 1.062111 1.078034 1.107411 1.118363 1.120586 1.127117 1.128679 1.174494 1.191673 1.192423 1.196820 1.206353 1.236164 1.266865 1.271666 1.295681 1.296639 1.321302 1.340350 1.377695 1.403714 1.466985 1.480519 1.483260 1.492515 1.497630 1.566920 1.691776 22.264037 22.279934 22.376753 22.448692 22.482544 22.495308 22.500225 22.538678 22.550716 22.556128 22.574793 22.594471 22.598564 22.647491 22.663338 22.675022 22.677862 22.684267 22.686197 22.759239 22.770297 22.778860 31.416243 31.491458 31.497147 31.550339 31.590196 41.550796 29.117952 22.044720 22.044572 22.044867 22.044605 22.044316 15.955536 15.956550 15.955187 15.955088 15.953996 15.954874 15.953255 15.955851 15.956164 15.953215 15.955779 15.956088 15.954578 15.955365 15.954580 15.955550 15.956100 15.954217 15.955503 15.955583 15.954283 15.954321 2.029417 2.048483 2.292236 2.018918 2.092892 1.600501 1.531526 1.531599 2.015079 1.658913 1.678221 1.639366 1.623515 1.621446 1.621536 1.704159 1.773633 1.744246 1.532176 1.496509 1.468423 1.528493 1.578681 1.600474 1.570996 1.616902 1.176723 1.572649 1.359722 1.146278 1.459571 1.236943 1.481171 1.413485 1.456457 1.374061 1.370125 1.423255 1.350139 1.385732 1.200198 1.213151 1.312687 1.244332 2.169755 1.223071 1.020305 1.070071 1.491900 1.705134 1.628950 1.327898 1.430837 1.469652 1.373203 1.374104 1.250651 1.699000 1.207502 1.371507 1.137908 1.205005 1.959519 1.244193 1.309638 2.243067 2.011248 1.994578 1.624574 1.701269 1.665009 1.388547 1.395943 1.395845 1.788912 1.636837 1.967720 1.661546 2.016624 2.022802 1.608796 1.453399 1.402072 1.872905 1.288858 1.767779 1.912447 1.234345 1.233506 1.256316 1.306417 1.228910 1.220160 1.242213 1.507648 1.321380 1.411801 1.477911 1.438438 1.790306 1.395803 2.121733 1.654953 1.442279 1.480759 1.099584 1.540892 1.112472 1.149888 1.266636 1.264541 1.647743 1.740228 1.335777 1.719917 1.466131 1.095738 1.427947 1.482285 1.319649 1.802817 1.389991 1.410044 1.313755 1.948584 2.076234 1.745060 1.611831 1.724796 1.493108 1.686274 1.381878 1.326717 1.324766 1.815222 1.921425 1.994502 1.737568 1.647030 1.613152 1.701631 1.402923 1.787609 1.477435 1.626834 1.527549 1.610744 1.696194 1.990317 2.297704 1.597203 1.976582 2.003943 1.605275 1.990117 1.903646 1.839113 2.128055 2.004045 1.642907 2.094844 2.179284 2.274121 1.490452 2.138369 2.208399 2.201078 2.273538 2.089560 1.769829 1.556589 1.531993 2.834227 1.971279 2.568124 2.444871 1.814645 2.330546 2.767104 2.712546 2.147956 2.177409 2.077307 2.314404 2.341979 3.080559 3.025400 2.217989 2.912595 2.753373 2.219215 2.057733 2.062091 2.074760 2.637057 2.330221 2.426253 2.794750 2.582977 2.104606 2.485207 2.277745 2.397883 2.425663 2.420056 2.373684 2.600896 2.567329 2.599307 2.619755 2.628148 2.720052 2.797910 2.891644 2.911100 2.807789 2.643413 2.867895 2.817385 2.900295 2.838777 2.809255 2.901411 2.861839 2.944466 2.947637 2.796264 2.963770 2.810597 2.758549 2.937664 2.953572 2.666874 2.584139 2.680075 2.702920 2.684051 3.037245 2.829432 2.610320 2.776867 2.610605 2.798687 3.059339 2.872944 2.936425 2.732247 3.204510 2.845530 3.061800 3.436136 3.103674 3.065978 3.723987 3.801212 3.095264 4.205647 5.140602 57.411563 57.409927 57.408167 57.398720 57.408527 57.411151 57.410345 57.406010 57.405790 57.405724 57.401871 57.400524 57.400447 57.390348 57.396216 57.396998 57.394753 57.395867 57.393472 57.380970 57.380733 57.381574 80.093787 80.061315 80.064726 80.068751 80.069332 105.844258 1.190132825063D+03 PT18325.700S 2018-02-12T15:26:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13252 0.85920 0.97028 0.87031 1.29717 1.02785 1.05030 0.47156 0.23277 0.39884 1.15971 0.83026 0.88028 0.76299 1.05871 0.99658 0.88632 0.16046 0.05050 0.30724 1.15969 0.83031 0.88070 0.75282 0.91035 1.13449 0.90073 -0.09377 0.29676 0.30397 1.15965 0.83038 0.87411 0.75076 1.10178 0.93470 0.92126 0.29000 -0.01262 0.33188 1.15907 0.83119 0.82841 0.70612 0.88488 1.01942 1.21135 0.05531 0.13580 0.43510 1.15913 0.83111 0.82865 0.72781 0.88132 1.01642 1.20432 0.09899 0.14180 0.45916 1.17435 0.81381 0.75404 0.48200 0.92948 0.89228 0.78648 -0.25098 -0.09130 0.22059 1.17435 0.81381 0.75369 0.48417 0.89712 0.92487 0.78704 -0.11370 -0.23052 0.22218 1.17447 0.81392 0.78342 0.35090 0.85877 0.93667 0.73635 0.20326 -0.06851 0.20617 1.17447 0.81391 0.78339 0.35780 0.92681 0.86726 0.73752 -0.03208 0.18864 0.21237 1.17431 0.81426 0.77890 0.21531 0.88142 0.87790 0.80767 0.04490 0.19569 0.18599 1.17440 0.81396 0.75584 0.56525 0.94960 0.92451 0.73037 0.18577 0.02447 0.22146 1.17439 0.81398 0.75482 0.55083 0.93413 0.93367 0.73908 0.14994 0.05833 0.23000 1.17440 0.81397 0.75549 0.56286 0.91501 0.95773 0.73205 0.02230 0.19277 0.22460 1.17440 0.81398 0.75540 0.56035 0.95042 0.92359 0.73185 0.10035 0.11158 0.22281 1.17435 0.81393 0.75404 0.45906 0.89625 0.91224 0.80062 -0.07495 -0.21215 0.19787 1.17441 0.81412 0.75428 0.52909 0.92893 0.92485 0.75302 0.06745 0.03817 0.24626 1.17441 0.81413 0.75413 0.52823 0.93475 0.91718 0.75499 0.11472 -0.00778 0.24697 1.17441 0.81412 0.75404 0.52818 0.93270 0.91993 0.75437 0.09524 0.01056 0.24764 1.17441 0.81412 0.75411 0.53033 0.91311 0.94007 0.75353 -0.04507 0.15020 0.24743 1.17447 0.81405 0.78877 0.22423 0.89649 0.85021 0.76297 0.06837 0.05461 0.17856 1.17445 0.81414 0.75909 0.52831 0.91313 0.94132 0.73845 -0.02724 0.14684 0.23896 1.17445 0.81414 0.75909 0.52817 0.93788 0.91671 0.73787 0.12275 -0.00302 0.23935 1.17440 0.81403 0.75560 0.56652 0.91162 0.94725 0.74657 0.02518 0.18674 0.21725 1.17438 0.81404 0.75148 0.55770 0.93107 0.90599 0.77470 0.13283 0.06944 0.23447 1.17442 0.81415 0.75655 0.52574 0.93159 0.91310 0.76053 0.08062 0.02746 0.23457 1.17441 0.81414 0.75576 0.52306 0.90854 0.93033 0.76606 -0.02393 0.15394 0.23214 1.17444 0.81416 0.75916 0.52452 0.93656 0.90701 0.75199 0.13077 0.00583 0.22084 0.51100 0.21685 0.51383 0.23801 0.51161 0.21958 0.51143 0.21314 0.46910 0.16124 0.51560 0.25383 0.51588 0.25591 0.51579 0.25532 0.51570 0.25409 0.47514 0.16311 0.51550 0.25274 0.51564 0.25366 0.50948 0.21422 0.51766 0.26784 0.51508 0.25032 0.51541 0.25300 0.51514 0.25031 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 O N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.310808 -0.093057 -0.076060 -0.181913 -0.266640 -0.348711 0.289260 0.287000 0.004573 -0.030100 0.023640 -0.345624 -0.339174 -0.351185 -0.344729 0.278734 -0.230574 -0.231727 -0.231195 -0.232236 0.187270 -0.227441 -0.227379 -0.345165 -0.346109 -0.218740 -0.234450 -0.225290 0.272151 0.248163 0.268806 0.275428 0.369653 0.230571 0.228214 0.228890 0.230206 0.361746 0.231753 0.230710 0.276305 0.214500 0.234599 0.231592 0.234544 0.00000 -3.93516997e-01 1.34063829e+00 -4.02909932e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0002 3.4076 -0.1024 3.5528 -123.5466 -150.9185 -170.8358 -10.7907 1.4702 1.0392 24.8871 -2.4849 -22.4022 -10.7907 1.4702 1.0392 -50.5669 108.1253 -9.7524 57.0443 -1.7442 -11.3661 -0.2545 -5.6008 -12.4591 -18.1495 -12353.1214 -5475.6403 -224.4780 -369.4355 104.7787 -426.6323 88.3459 -9.1928 145.8722 -3220.7611 -2859.6665 -1161.8323 116.2129 40.9394 -81.6458 0 -1195.969471 9.372E-9 1.013E-5 18.5029153,-1.8474448,-16.6554705,-8.0225901,1.0930595,0.7726406 C01 [X(C22H17N5O1)] -0.393517 1.3406383 -0.040291 @ 0.000005704 -0.000024665 -0.000005302 0.000019974 -0.000014339 -0.000005293 -0.000020165 -0.000013737 0.000002613 0.000004507 0.000032917 -0.000003745 -0.000009048 0.000019414 0.000002732 0.000029971 -0.000018123 -0.000007392 0.000008798 -0.000002083 -0.000002294 -0.000006689 -0.000006425 0.000000789 -0.000037997 -0.000004655 0.000009097 0.000011028 0.000031189 -0.000000799 0.000026757 -0.000037363 -0.000001395 0.000001481 0.000002372 0.000001531 0.000001334 0.000000369 -0.000003056 0.000005157 0.000000290 0.000001192 0.000001781 -0.000004812 -0.000001498 -0.000004949 -0.000015927 -0.000004735 0.000001972 -0.000002673 -0.000000308 0.000002470 0.000002324 0.000000248 -0.000001483 -0.000002515 -0.000000229 -0.000002631 -0.000000503 0.000000971 -0.000011651 0.000040506 0.000010987 0.000000214 -0.000002009 -0.000001364 -0.000001845 -0.000001716 -0.000000297 0.000012018 0.000012581 0.000003897 -0.000009299 0.000014039 0.000003718 -0.000008425 0.000009696 0.000000590 0.000014621 -0.000000101 0.000000640 -0.000005965 -0.000006200 -0.000002120 0.000001115 -0.000002443 -0.000001067 0.000001537 0.000001418 0.000000070 -0.000001327 -0.000002479 -0.000001659 -0.000002918 -0.000000735 0.000001029 -0.000003416 -0.000006455 0.000001608 0.000001819 -0.000000568 -0.000000473 0.000001878 0.000000561 -0.000000898 -0.000000203 -0.000002943 0.000000619 -0.000001335 -0.000002383 -0.000000394 -0.000022319 -0.000003368 0.000003628 0.000003149 -0.000000190 -0.000000128 -0.000001409 -0.000003811 0.000000289 -0.000003353 0.000001102 -0.000000561 -0.000001233 0.000005779 -0.000002674 -0.000000311 0.000002389 0.000000618 0.000000494 0.000002734 0.000000653 0.000000193 0.000003541 0.000000164 350.2682999999997 AuxInfo=1/0/N:22,23,28,17,18,19,20,26,27,12,13,14,15,24,25,7,8,16,9,10,21,11,2,4,3,6,5,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2,28.1/rA:45O1N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s2s4s7;s2s3s8;s3s4s5;s7;s7;s8;s8;;s12;s13;s14;s15;s1s6s16;s17s18;s19s20;s16;s16;s24;s25;s26s27;s12;s13;s14;s15;s5;s17;s18;s19;s20;s6;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000253499 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H17N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.2682999999997 0 1 AuxInfo=1/0/N:22,23,28,17,18,19,20,26,27,12,13,14,15,24,25,7,8,16,9,10,21,11,2,4,3,6,5,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2,28.1/rA:45O1N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s2s4s7;s2s3s8;s3s4s5;s7;s7;s8;s8;;s12;s13;s14;s15;s1s6s16;s17s18;s19s20;s16;s16;s24;s25;s26s27;s12;s13;s14;s15;s5;s17;s18;s19;s20;s6;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7066.inp" -scrdir="/scratch/" chk=000253499-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 000253499 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000091 0.000029 0.142815 0.025828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.181972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2229.2114321216 314 740 314 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.2682999999997 AuxInfo=1/0/N:22,23,28,17,18,19,20,26,27,12,13,14,15,24,25,7,8,16,9,10,21,11,2,4,3,6,5,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2,28.1/rA:45O1N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s2s4s7;s2s3s8;s3s4s5;s7;s7;s8;s8;;s12;s13;s14;s15;s1s6s16;s17s18;s19s20;s16;s16;s24;s25;s26s27;s12;s13;s14;s15;s5;s17;s18;s19;s20;s6;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.743214 0.000000 4.824160 2.426323 0.000000 4.799688 2.420318 2.451561 0.000000 2.668245 4.076492 2.335958 2.331803 0.000000 2.298685 4.917419 3.622663 2.675715 1.394889 0.000000 7.189856 2.447501 4.247677 2.452448 4.783801 4.955707 0.000000 7.213792 2.453608 2.443089 4.239015 4.778466 6.031673 4.900761 0.000000 6.127992 1.370745 2.762886 1.372231 3.554931 4.047132 1.484871 3.696122 0.000000 6.140747 1.379084 1.367654 2.756155 3.551359 4.692872 3.699251 1.482920 2.340648 0.000000 4.032822 2.711105 1.370214 1.377697 1.365435 2.390215 3.683399 3.668415 2.313632 2.302709 0.000000 8.538394 2.835586 5.099122 3.746097 6.042747 6.338551 1.420708 5.092669 2.515401 4.214549 4.828959 0.000000 7.100108 3.748583 5.128962 2.859951 5.036899 4.804705 1.420364 6.182029 2.525583 4.865673 4.235842 2.452263 0.000000 8.559935 2.845724 3.740602 5.097137 6.041044 7.210764 5.098081 1.420653 4.216292 2.517900 4.820606 4.886000 6.490693 0.000000 7.126621 3.751986 2.838733 5.111487 5.019398 6.385908 6.178859 1.420996 4.858273 2.517938 4.207635 6.484446 7.382566 2.455012 0.000000 2.450710 7.297036 6.048253 4.935110 3.734365 2.452598 6.892812 8.474617 6.281126 7.145267 4.842678 8.313178 6.323977 9.663133 8.743902 0.000000 9.617829 4.245043 6.479108 4.906395 7.237257 7.355138 2.454161 6.466980 3.810200 5.624006 6.101856 1.409537 2.826932 6.140440 7.870158 9.107990 0.000000 8.368728 4.901889 6.502821 4.269389 6.422442 6.084933 2.454549 7.354896 3.817304 6.126885 5.644873 2.827934 1.409551 7.479669 8.624613 7.339747 2.449804 0.000000 9.641810 4.255545 4.896191 6.475556 7.231254 8.469035 6.474299 2.453123 5.626060 3.810608 6.088996 6.144206 7.877674 1.409841 2.829038 10.917439 7.315007 8.820092 0.000000 8.397180 4.906615 4.248018 6.486385 6.403515 7.779555 7.353732 2.453031 6.120705 3.810242 5.616615 7.475935 8.625666 2.829061 1.409317 10.113853 8.814520 9.807775 2.450746 0.000000 1.278003 6.259846 4.717036 4.059072 2.382125 1.384250 6.312106 7.160024 5.429965 5.910515 3.635627 7.706575 6.047157 8.414833 7.323848 1.495962 8.683286 7.252753 9.612988 8.675296 0.000000 9.547342 5.104142 7.083982 5.119870 7.403376 7.251485 2.836510 7.480454 4.321355 6.447405 6.446853 2.448576 2.448133 7.333982 8.841772 8.683501 1.415521 1.415740 8.577930 9.895497 8.489764 0.000000 9.573961 5.111684 5.102648 7.073301 7.389496 8.721120 7.483721 2.834333 6.445051 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12.069453 3.849835 8.474466 12.939142 2.826074 1.411037 2.448394 0.000000 5.121600 9.677519 8.760630 7.257259 6.502207 5.142044 8.728259 11.142940 8.490339 9.746385 7.474747 10.101904 7.786088 12.244259 11.520263 2.836119 10.591336 8.414058 13.554710 12.905119 4.330549 9.828983 13.862062 2.447855 2.449307 1.414904 1.414794 0.000000 8.822019 2.451029 4.869818 4.060794 6.215387 6.733573 2.164995 4.373765 2.699018 3.767801 4.901883 1.093641 3.433453 3.952859 5.793002 8.881276 2.189032 3.921308 5.140363 6.657474 8.117377 3.449049 6.387412 10.254533 8.506298 11.162317 9.584104 10.862875 0.000000 6.186332 4.081868 4.933470 2.494432 4.366351 3.908611 2.169817 6.393175 2.723956 4.969547 3.823990 3.436869 1.093819 6.920333 7.458301 5.254555 3.920624 2.183842 8.328758 8.779644 5.072773 3.445645 9.166747 6.602966 4.516898 7.228097 5.392902 6.709027 4.324212 0.000000 8.841374 2.465156 4.063612 4.876670 6.221736 7.252099 4.384476 2.166666 3.775745 2.707434 4.904263 3.956708 5.803260 1.093729 3.436726 9.679330 5.138775 6.664371 2.188881 3.922541 8.539161 6.389181 3.448972 10.952485 9.716032 12.104298 11.000474 12.129306 2.956582 6.370143 0.000000 6.211643 4.077129 2.464182 4.905028 4.338491 5.732272 6.380748 2.168355 4.953400 2.709417 3.784113 6.905863 7.449779 3.437627 1.093901 7.994500 8.313795 8.770550 3.922729 2.187312 6.534062 9.154883 3.448446 8.942318 8.635395 10.309596 10.045742 10.809698 6.352024 7.364195 4.324928 0.000000 2.257906 4.740608 2.604743 3.297739 1.024729 2.053405 5.734183 4.960473 4.427393 3.955651 2.123476 6.940091 6.053368 6.320143 4.906141 3.986249 8.179684 7.443137 7.384871 6.219692 2.499813 8.402422 7.345985 4.892173 4.826333 6.258947 6.208344 6.821444 7.018623 5.389349 6.662204 4.054377 0.000000 10.635582 4.884706 7.235748 5.876391 8.194252 8.391443 3.445822 6.893779 4.687436 6.246262 7.000716 2.173698 3.922399 6.347931 8.314371 10.193266 1.095467 3.442732 7.382687 9.125855 9.733836 2.180087 8.719429 11.564748 9.513544 12.243743 10.331561 11.681139 2.525969 5.016083 5.281450 8.871555 9.107043 0.000000 8.558103 5.875888 7.273580 4.915216 6.884279 6.333875 3.446459 8.325241 4.697850 7.036085 6.283665 3.923497 2.174391 8.524887 9.550909 7.230774 3.442766 1.095565 9.879768 10.775647 7.367985 2.180330 10.927054 8.471506 6.182129 8.779884 6.601897 7.937571 5.016854 2.518714 7.736676 9.620708 7.906781 4.348251 0.000000 10.658749 4.897208 5.868824 7.236644 8.191208 9.382084 6.905325 3.445265 6.251805 4.690038 6.992076 6.356618 8.325080 2.174147 3.924595 11.834663 7.387008 9.134646 1.095558 3.443633 10.570669 8.725146 2.180238 13.033921 12.018686 14.267473 13.348558 14.415717 5.289256 8.888935 2.525737 5.018276 8.404956 7.291341 10.218347 0.000000 8.588564 5.879347 4.891163 7.253667 6.860432 8.254685 8.322348 3.445021 7.028093 4.689360 6.250954 8.520116 9.550399 3.924545 2.173401 10.491156 9.873513 10.774419 3.443623 1.095484 9.016874 10.923300 2.180885 11.384793 11.155757 12.769015 12.566408 13.315651 7.728971 9.628036 5.018010 2.523006 6.520036 10.209253 11.715343 4.349046 0.000000 3.270027 4.611851 3.849647 2.205326 2.027779 1.025023 4.197725 6.118273 3.530224 4.682290 2.488509 5.611788 3.869403 7.160635 6.687064 2.755460 6.522490 5.103210 8.491376 8.096253 2.179451 6.314217 8.905721 4.130390 2.713447 5.116459 4.061682 5.091868 6.131721 2.920262 7.046871 6.174990 2.912037 7.584593 5.314289 9.328833 8.682926 0.000000 10.521557 6.173568 8.179805 6.190754 8.452950 8.229160 3.932374 8.520991 5.417216 7.526744 7.529024 3.441215 3.440668 8.296830 9.896492 9.512407 2.181930 2.181700 9.493456 10.916522 9.425310 1.095863 10.739909 10.812283 8.563231 11.224900 9.082111 10.431016 4.357903 4.353011 7.312784 10.235843 9.459479 2.512372 2.511929 9.561877 11.956949 7.264481 0.000000 10.549326 6.181600 6.172845 8.169229 8.437806 9.782986 8.525396 3.930270 7.524976 5.413189 7.506269 8.299184 9.901518 3.441169 3.441092 12.170544 9.493013 10.920358 2.181536 2.182032 10.762039 10.741199 1.095937 13.212359 12.623607 14.548847 14.017993 14.924942 7.313360 10.248111 4.357430 4.356505 8.343984 9.558117 11.961454 2.511810 2.512681 9.990601 11.669561 0.000000 2.517068 8.854161 7.191015 6.643532 4.911018 3.996083 8.798179 9.613172 8.010527 8.445008 6.214491 10.209742 8.347627 10.917340 9.599488 2.162148 11.091443 9.407477 12.054418 10.876975 2.642447 10.734831 12.040251 1.094796 3.432280 2.191315 3.920511 3.450076 10.680876 7.296963 11.100681 8.696191 4.720047 12.165081 9.312379 13.046505 11.058636 4.621081 11.582628 13.022896 0.000000 4.080920 6.429307 5.891129 4.050746 3.955998 2.646677 5.426699 8.117352 5.201940 6.668394 4.541135 6.803769 4.603885 9.094188 8.712575 2.197839 7.398961 5.447900 10.447651 10.117297 2.829047 6.817970 10.911885 3.453660 1.096797 3.923612 2.163480 3.433577 7.530636 3.536711 8.883230 8.183649 4.655171 8.487739 5.249574 11.240612 10.690712 2.124519 7.574547 11.997433 4.346559 0.000000 4.934632 10.702315 9.358571 8.334965 7.029737 5.849819 10.154816 11.796977 9.663428 10.515649 8.221265 11.566537 9.392954 13.027501 11.931743 3.444307 12.218031 10.186794 14.246459 13.253224 4.660432 11.591036 14.354377 2.173566 3.922835 1.095278 3.441601 2.180104 12.212292 8.299915 13.076608 11.084060 7.043650 13.313005 9.821437 15.190476 13.500959 6.145253 12.276936 15.369296 2.527936 5.018794 0.000000 5.859990 8.761181 8.360056 6.421101 6.361195 4.989869 7.389969 10.571216 7.461691 9.108564 7.001923 8.672079 6.270363 11.500120 11.188475 3.445738 8.967510 6.676091 12.872436 12.594772 4.739105 8.070817 13.378976 3.921349 2.174236 3.441568 1.095342 2.179953 9.541481 5.271699 11.213530 10.645482 6.963807 10.031749 6.084119 13.627947 13.159306 4.537238 8.573878 14.467411 5.015708 2.482464 4.347677 0.000000 6.192952 10.656511 9.826867 8.240439 7.584736 6.215743 9.568361 12.193681 9.433435 10.782607 8.526305 10.911724 8.537447 13.268857 12.599672 3.931642 11.302869 9.034781 14.593107 13.988006 5.425924 10.444673 14.929354 3.440781 3.441143 2.181696 2.179992 1.095523 11.722146 7.485327 13.116997 11.899706 7.916769 12.381849 8.452195 15.436357 14.407832 6.108395 10.962295 15.996350 4.359663 4.333622 2.513543 2.510846 0.000000 C22H17N5O 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 0 350.2682999999997 AuxInfo=1/0/N:22,23,28,17,18,19,20,26,27,12,13,14,15,24,25,7,8,16,9,10,21,11,2,4,3,6,5,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2,28.1/rA:45O1N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s2s4s7;s2s3s8;s3s4s5;s7;s7;s8;s8;;s12;s13;s14;s15;s1s6s16;s17s18;s19s20;s16;s16;s24;s25;s26s27;s12;s13;s14;s15;s5;s17;s18;s19;s20;s6;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2249640 0.0886077 0.0637086 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= 20503 NPrTT= 106669 LenC2= 15740 LenP2D= 47839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.09D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 291 292 292 293 293 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1195.54052050629 -1194.88325667833 0.657263827963 -1195.57226190147 -0.689005223138 -1195.93054161455 -0.358279713080 -1195.94230907443 -0.011767459878 -1195.96792870746 -0.025619633032 -1195.96902644573 -0.001097738271 -1195.96932057753 -0.000294131802 -1195.96935022588 -0.000029648352 -1195.96945925452 -0.000109028633 -1195.96946283987 -0.000003585353 -1195.96945821569 0.000004624175 -1195.96947125735 -0.000013041657 -1195.96947189238 -0.000000635031 -1195.96947191228 -0.000000019894 -1195.96947191284 -0.000000000566 -1195.96947191300 -0.000000000163 -1195.96947191302 -0.000000000011 -1195.96947191 18 1.190132833690e+03 -7.241082162201e+03 2.625768424476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 402653184 MDV= 402450023 LenX= 402450023 LenY= 402350986 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 1.21D+03 1.95D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.95D+02 3.41D+00. 135 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.12D+00 9.13D-02. 135 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 6.05D-04 1.85D-03. 110 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.95D-07 4.04D-05. 26 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 2.22D-11 3.21D-07. 2 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 3.93D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 678 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 494.489 -18.086 372.016 6.142 8.018 106.353 851.727 0.980 753.523 15.964 24.793 166.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7144.900S 2018-02-12T15:56:44.000+01:00 -18.74634 -14.08188 -14.07977 -14.01762 -14.01438 -14.00539 -10.02608 -10.01677 -9.99573 -9.99245 -9.93637 -9.92973 -9.92727 -9.92451 -9.92417 -9.92233 -9.92117 -9.91986 -9.91931 -9.91722 -9.91663 -9.91585 -9.91533 -9.91380 -9.91166 -9.91144 -9.91005 -9.90948 -0.99595 -0.95433 -0.92301 -0.84600 -0.83845 -0.79723 -0.78553 -0.78040 -0.77469 -0.70599 -0.70326 -0.69436 -0.69171 -0.68427 -0.67927 -0.63380 -0.62798 -0.60373 -0.57942 -0.56642 -0.55884 -0.55357 -0.54603 -0.53294 -0.51811 -0.50531 -0.49207 -0.47771 -0.46707 -0.46516 -0.44224 -0.43558 -0.42620 -0.41844 -0.41512 -0.40364 -0.40299 -0.39779 -0.39725 -0.39137 -0.38931 -0.38301 -0.37880 -0.37584 -0.36571 -0.35701 -0.34893 -0.33427 -0.32814 -0.32136 -0.32086 -0.31989 -0.31558 -0.31381 -0.30946 -0.30365 -0.30249 -0.27901 -0.24469 -0.24094 -0.23681 -0.23279 -0.23136 -0.23010 -0.22670 -0.22264 -0.21752 -0.19628 -0.10626 -0.09031 -0.07585 -0.05358 -0.04586 -0.04111 -0.02581 -0.00950 0.00471 0.03568 0.05469 0.06939 0.08863 0.09369 0.09746 0.09921 0.10274 0.10444 0.11757 0.11992 0.12260 0.12733 0.12887 0.12919 0.13348 0.13641 0.14716 0.14786 0.15718 0.16019 0.16687 0.17262 0.18473 0.18787 0.19466 0.19682 0.20012 0.20417 0.20708 0.21344 0.21592 0.22386 0.22930 0.23438 0.24100 0.25115 0.25488 0.25751 0.26281 0.26504 0.26831 0.26955 0.27526 0.27672 0.28263 0.28811 0.29135 0.29951 0.30502 0.31098 0.31671 0.31690 0.31862 0.32169 0.32757 0.33131 0.33584 0.33787 0.34296 0.34760 0.35224 0.35821 0.36084 0.36328 0.36517 0.36722 0.37048 0.37448 0.38078 0.38423 0.38584 0.38643 0.39006 0.39252 0.39443 0.39591 0.39666 0.39872 0.40127 0.40793 0.41237 0.41406 0.41583 0.42190 0.43140 0.43428 0.44250 0.44594 0.45513 0.45961 0.46874 0.47263 0.47604 0.48075 0.49317 0.49614 0.50689 0.51650 0.52470 0.53583 0.55265 0.57529 0.57658 0.57858 0.58257 0.59110 0.59930 0.61206 0.61677 0.61987 0.62539 0.62855 0.63233 0.63988 0.64146 0.65071 0.66052 0.66879 0.68854 0.70006 0.70107 0.71164 0.71462 0.71729 0.71987 0.73475 0.75874 0.76382 0.78817 0.80186 0.82802 0.85603 0.86374 0.87421 0.88406 0.89410 0.90079 0.91390 0.92513 0.92920 0.93554 0.95294 0.96290 0.96676 0.97808 0.98161 0.98694 0.99472 1.01789 1.03259 1.04046 1.04945 1.06212 1.07803 1.10746 1.11836 1.12061 1.12713 1.12870 1.17461 1.19170 1.19243 1.19683 1.20636 1.23617 1.26687 1.27168 1.29569 1.29664 1.32131 1.34036 1.37771 1.40374 1.46699 1.48052 1.48327 1.49251 1.49763 1.56691 1.69179 22.26404 22.27994 22.37675 22.44870 22.48255 22.49531 22.50023 22.53867 22.55072 22.55613 22.57479 22.59448 22.59856 22.64749 22.66334 22.67503 22.67787 22.68427 22.68620 22.75924 22.77030 22.77886 31.41624 31.49146 31.49715 31.55035 31.59020 41.55080 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 O N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.310808 -0.093182 -0.076108 -0.181925 -0.266713 -0.348710 0.289176 0.287060 0.004623 -0.030093 0.023830 -0.345534 -0.339220 -0.351221 -0.344798 0.278821 -0.230593 -0.231695 -0.231231 -0.232237 0.187273 -0.227437 -0.227356 -0.345096 -0.346230 -0.218750 -0.234456 -0.225306 0.272156 0.248176 0.268832 0.275432 0.369676 0.230579 0.228203 0.228908 0.230212 0.361721 0.231748 0.230702 0.276301 0.214513 0.234606 0.231596 0.234556 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 27 28 O N N N N N C C C C C C C C C C C C C C C C C C C C C C -0.310808 -0.093182 -0.076108 -0.181925 0.102963 0.013011 0.289176 0.287060 0.004623 -0.030093 0.023830 -0.073378 -0.091044 -0.082389 -0.069366 0.278821 -0.000014 -0.003492 -0.002323 -0.002025 0.187273 0.004311 0.003346 -0.068795 -0.131717 0.015857 -0.002860 0.009250 0.00000 -3.06839629e-01 1.36328010e+00 1.87678318e-02 4.94489325e+02 -1.80858993e+01 3.72015932e+02 6.14172134e+00 8.01810707e+00 1.06352640e+02 -5.1042 -0.0008 -0.0006 -0.0003 2.5607 4.7368 20.2399 21.8063 28.8520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2082 21.7715 28.8504 30.4697 36.0194 55.1009 71.1563 82.7291 102.7828 107.6335 148.5992 179.6495 191.2071 200.7855 217.2496 231.7038 263.6613 266.0534 296.0701 340.3306 387.4686 400.1738 403.0183 405.2944 417.0240 443.4278 450.6511 474.3922 498.2328 564.1157 590.3839 614.2200 614.9262 616.4182 618.6426 630.5180 648.1084 661.3885 675.5769 677.7380 688.3432 694.6027 698.9757 701.7526 704.0130 768.8845 788.1775 802.0787 824.8630 833.4966 852.7943 860.0872 861.7272 866.6670 908.5073 934.6716 953.5792 957.1448 958.0779 984.7649 989.4222 989.9227 991.4201 994.4440 1000.4524 1007.6833 1008.9087 1010.6131 1020.4418 1022.4987 1023.9478 1061.4946 1072.1793 1075.5725 1088.4540 1098.2656 1141.4364 1172.0208 1172.4947 1174.4894 1177.3024 1180.0057 1190.9414 1200.1961 1224.2786 1252.3444 1291.4253 1306.1927 1315.3103 1322.0913 1347.6515 1366.3520 1386.6273 1390.9640 1391.7867 1427.1667 1432.2037 1434.5086 1452.6557 1455.9410 1469.1436 1485.3190 1487.3802 1499.9217 1551.8790 1587.9379 1589.6861 1593.1702 1601.8468 1612.3078 1612.9371 1616.8200 3121.3612 3127.7763 3128.3666 3134.3886 3140.9099 3141.4366 3147.4534 3155.8590 3156.1490 3159.7686 3168.7983 3169.7371 3171.4285 3175.5542 3176.1441 3496.4895 3525.1454 4.1785 5.0281 4.6192 4.5997 4.0932 7.2362 5.3285 6.8126 5.9424 6.1956 6.0277 6.3159 7.7356 6.1618 6.4338 5.5525 5.9086 6.3337 7.2813 7.7872 5.9493 2.8077 2.8306 2.8574 6.5437 3.6976 4.5033 3.5685 5.6902 7.0282 1.2942 6.4986 6.0115 5.5627 1.1840 7.9749 7.4321 6.8621 5.3012 4.6145 3.7733 5.1258 1.6623 1.6113 1.6384 2.3221 2.1722 2.2913 7.4342 4.9098 1.2560 7.0909 1.2531 1.2449 11.9835 1.4295 1.4581 5.2588 1.4417 1.4145 5.6082 6.2129 6.0803 1.3910 1.3770 1.3405 1.3365 1.3326 2.5238 2.1846 2.4443 2.4925 1.8201 1.5258 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