Gaussian 09 GINC-KIMIK2020 CBGUSER 000051244 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 346.3011999999997 0 1 AuxInfo=1/0/N:24,9,10,11,23,20,21,17,19,26,25,16,14,15,13,18,12,22,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:49SON2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s3s4s5;s4;s13;s6s14;s13;s14;s2s6s16;s15;s17;s19s20;s1s5s7;s2;s23;s1;s7s25;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s5;s19;s20;s21;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26562.inp" -scrdir="/scratch/" chk=000051244.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051244 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 17 19 19 20 20 21 23 23 23 24 24 24 25 25 26 22 25 18 23 8 12 12 13 36 12 22 39 15 18 22 26 9 10 11 27 28 29 30 31 32 33 34 35 14 16 15 17 19 18 37 20 38 21 40 21 41 42 24 43 44 45 46 47 26 48 49 1.711 1.715 1.3702 1.4227 1.4559 1.3045 1.3941 1.4151 1.0148 1.3971 1.3701 1.0039 1.3465 1.3528 1.3086 1.3814 1.5283 1.5283 1.5284 1.0991 1.0969 1.096 1.0963 1.0963 1.0956 1.0887 1.0982 1.0979 1.4014 1.3875 1.4106 1.4052 1.3922 1.3801 1.085 1.3919 1.0866 1.397 1.0885 1.3894 1.0857 1.0861 1.5138 1.0966 1.0967 1.0936 1.095 1.0951 1.3791 1.0805 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 22 18 8 12 12 13 12 12 22 15 22 3 3 3 9 9 10 8 8 8 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 3 3 4 4 4 14 13 13 15 6 6 14 13 13 18 14 14 20 2 2 6 15 15 21 17 17 21 19 19 20 1 1 5 2 2 2 24 24 43 23 23 23 45 45 46 1 1 26 7 7 25 1 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 25 23 12 13 36 36 22 39 39 18 26 9 10 11 10 11 11 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 5 5 14 16 16 15 17 17 14 19 19 18 37 37 20 38 38 6 16 16 21 40 40 21 41 41 20 42 42 5 7 7 24 43 44 43 44 44 45 46 47 46 47 47 26 48 48 25 49 49 88.8793 116.7389 118.3854 129.6673 117.0623 113.2402 131.024 119.581 109.329 118.2138 108.4768 108.4021 107.8549 108.4129 110.6099 110.8466 110.6112 109.6853 113.59 115.1521 103.3451 103.9349 110.0202 111.0201 111.1558 111.4779 107.0561 107.8762 108.0701 119.6704 109.1961 110.0741 104.6111 106.1395 106.2968 124.1932 121.7055 113.9239 121.7559 118.0433 120.2008 118.0837 121.5811 120.3352 121.8519 120.0898 118.0583 117.5331 122.131 120.3311 120.3936 122.2027 117.4013 116.8539 119.0294 124.1167 121.6217 119.7794 118.5989 119.5802 120.2124 120.2072 120.0112 119.9144 120.0745 118.9557 117.137 123.9073 109.0113 110.1381 110.2048 109.0251 108.9186 109.5152 110.9723 110.6247 110.6152 108.8245 108.818 106.8702 109.6001 121.7769 128.623 115.9068 119.1506 124.9426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 25 25 22 22 23 23 18 18 18 12 12 12 8 8 13 13 36 36 12 12 36 36 22 22 39 39 12 12 39 39 18 18 15 15 26 26 22 22 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 4 4 16 16 4 4 14 14 13 13 17 17 13 13 15 15 6 6 14 14 13 13 37 37 14 14 38 38 15 15 40 40 17 17 41 41 2 2 2 43 43 43 44 44 44 1 1 48 48 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 22 22 25 25 18 18 23 23 23 8 8 8 12 12 12 12 12 12 13 13 13 13 12 12 12 12 22 22 22 22 15 15 18 18 22 22 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 5 7 26 48 6 16 24 43 44 9 10 11 4 5 3 5 3 5 14 16 14 16 3 4 3 4 1 7 1 7 14 19 2 16 1 5 25 49 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 17 15 17 18 37 18 37 6 19 6 19 20 38 20 38 21 40 21 40 2 6 2 6 21 41 21 41 20 42 20 42 19 42 19 42 45 46 47 45 46 47 45 46 47 7 49 7 49 179.9915 0.0075 -0.0051 -179.9932 -0.0015 179.9964 179.3955 -61.028 59.909 59.9972 179.7932 -60.4031 179.9971 -5.1421 -19.6971 165.0852 158.1501 -17.0676 140.1407 -39.8543 -37.773 142.232 174.1334 -10.5159 -2.569 172.7817 -174.0206 5.9623 2.9406 -177.0765 0.001 -179.9999 179.9975 -0.0003 -0.0073 -179.9905 0.003 -179.9875 122.2493 -122.6807 5.4707 4.1927 119.2627 -112.5859 -118.8762 -3.8062 124.3452 59.9076 -59.1463 -179.789 178.298 59.2441 -61.3986 -58.4967 -177.5505 61.8068 71.3051 -168.3128 -51.98 -47.5628 72.8193 -170.8479 -170.631 -50.2489 66.0839 -179.9973 0.0109 -0.0024 -179.9942 179.9981 -0.8017 0.003 179.2033 0.0004 -179.9988 179.9923 -0.0069 179.9942 -0.582 0.0025 179.4264 -179.9932 0.0084 0.006 -179.9925 -179.9995 -0.0017 0.7852 -179.217 0.0029 179.8672 -179.448 0.4163 -0.0006 -179.966 179.9978 0.0324 -0.0039 179.9614 -179.8681 0.0972 179.9893 -59.1139 59.1071 59.7248 -179.3784 -61.1574 -59.7289 61.1679 179.3889 0.0023 179.9922 179.9894 -0.0207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 294 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 49 49 49 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= 21321 NPrTT= 107567 LenC2= 17732 LenP2D= 53757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.57D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00191 0.00298 0.00382 0.00518 0.00588 0.00691 0.01172 0.01390 0.01613 0.01725 0.01898 0.01993 0.02015 0.02060 0.02078 0.02099 0.02111 0.02142 0.02152 0.02161 0.02182 0.02187 0.02199 0.02215 0.02250 0.02294 0.02326 0.02377 0.02586 0.02648 0.03524 0.03888 0.04902 0.05160 0.05366 0.05523 0.05558 0.05593 0.05688 0.05705 0.05751 0.05796 0.05803 0.06028 0.06431 0.07771 0.11190 0.13163 0.13635 0.14788 0.15261 0.15666 0.15770 0.15861 0.15941 0.15984 0.15996 0.15999 0.16000 0.16003 0.16004 0.16006 0.16021 0.16060 0.16064 0.16098 0.16310 0.16482 0.16699 0.17632 0.21101 0.21545 0.22005 0.22154 0.22419 0.22604 0.23533 0.23593 0.23952 0.24625 0.24676 0.24969 0.24989 0.25250 0.25340 0.26575 0.27522 0.28733 0.30038 0.30672 0.31145 0.32533 0.33738 0.33843 0.33936 0.33979 0.34032 0.34051 0.34056 0.34130 0.34175 0.34232 0.34259 0.34358 0.34400 0.34629 0.34993 0.35187 0.35265 0.35310 0.35401 0.35809 0.35923 0.36079 0.37999 0.39170 0.39686 0.41975 0.42204 0.43447 0.44205 0.44891 0.45051 0.45483 0.45643 0.46335 0.46626 0.46744 0.46972 0.47810 0.48175 0.49234 0.50788 0.52212 0.53518 0.54130 0.59791 0.64048 0.75751 0.87388 RFO step: Lambda=-1.70302302D-08. 1 2 3 0.00133648 0.00000114 0.00000000 0.00000083 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.49270 3.41725 2.63037 2.81010 2.82116 2.45964 2.64001 2.65745 1.96367 2.75258 2.60782 1.92504 2.62981 2.53030 2.51728 2.64666 2.94393 2.93192 2.94904 2.08834 2.09088 2.08650 2.08625 2.08563 2.08937 2.09287 2.08796 2.08687 2.76316 2.64368 2.73554 2.70275 2.70171 2.70226 2.05647 2.64686 2.07108 2.64243 2.06824 2.69472 2.07039 2.07069 2.88445 2.08916 2.08925 2.08930 2.08577 2.08580 2.60477 2.05363 2.05989 1.51831 2.03605 2.22643 2.23930 1.98835 2.05549 2.25793 1.98308 2.04195 2.03508 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0.00005 -0.00001 -0.00004 -0.00008 -0.00005 0.00001 0.00004 0.00009 0.00012 0.00024 0.00028 -0.00024 -0.00016 -0.00041 -0.00033 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00005 0.00002 -0.00002 0.00022 0.00025 0.00021 0.00023 0.00027 0.00023 0.00024 0.00027 0.00023 0.00023 0.00023 0.00023 0.00020 0.00020 0.00020 0.00020 0.00019 0.00020 0.00043 0.00039 0.00041 0.00046 0.00043 0.00044 0.00043 0.00039 0.00041 0.00002 0.00004 -0.00001 0.00001 -0.00005 -0.00007 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00004 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00006 -0.00001 -0.00006 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00002 -0.00008 -0.00001 0.00001 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0.00011 0.00006 -0.00019 -0.00020 -0.00019 -0.00128 -0.00126 -0.00133 -0.00015 -0.00007 -0.00009 -0.00017 -0.00010 -0.00017 -0.00021 -0.00024 -0.00021 -0.00023 0.00027 0.00035 0.00002 0.00010 -0.00029 -0.00030 -0.00003 -0.00005 0.00001 0.00000 -0.00004 0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00153 -0.00161 -0.00151 -0.00158 -0.00166 -0.00156 -0.00164 -0.00172 -0.00162 -0.00038 -0.00039 -0.00042 -0.00018 -0.00019 -0.00022 -0.00012 -0.00013 -0.00016 -0.00079 -0.00065 -0.00058 -0.00092 -0.00078 -0.00071 -0.00091 -0.00077 -0.00070 -0.00005 -0.00005 -0.00003 -0.00003 0.00008 0.00017 0.00006 0.00014 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00008 -0.00014 -0.00002 -0.00001 0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 0.00009 0.00004 -0.00002 -0.00006 3.49270 3.41724 2.63036 2.81009 2.82118 2.45964 2.64001 2.65746 1.96366 2.75254 2.60781 1.92504 2.62980 2.53030 2.51727 2.64665 2.94401 2.93193 2.94896 2.08834 2.09088 2.08651 2.08624 2.08565 2.08937 2.09284 2.08796 2.08686 2.76315 2.64367 2.73555 2.70275 2.70170 2.70225 2.05647 2.64685 2.07108 2.64243 2.06824 2.69472 2.07038 2.07069 2.88445 2.08916 2.08925 2.08930 2.08576 2.08580 2.60477 2.05363 2.05989 1.51830 2.03607 2.22632 2.23928 1.98836 2.05550 2.25792 1.98311 2.04194 2.03508 1.95644 1.94409 1.83125 1.96766 1.88982 1.94234 1.88264 1.91944 1.98167 1.91561 1.87731 1.89076 1.87639 1.92236 1.91843 1.93859 1.88107 1.90113 1.90116 1.99443 1.91313 1.91927 1.86297 1.88108 1.88958 2.16299 2.16542 1.95477 2.05046 2.16090 2.07182 2.04687 2.16711 2.06920 2.15014 2.05179 2.08126 2.06822 2.10434 2.11062 2.11266 2.10690 2.06362 2.08718 2.00178 2.19423 2.11089 2.04540 2.12690 2.09878 2.09220 2.09221 2.09359 2.09690 2.09270 2.09879 1.98495 2.19945 1.85555 1.89959 1.89912 1.96433 1.96468 1.87900 1.91791 1.93488 1.93449 1.89265 1.89257 1.89021 1.93149 2.09232 2.25938 2.03360 2.07411 2.17548 -3.14067 -0.00080 0.00123 -3.13971 -0.00131 3.13940 -3.13113 -1.01111 1.03187 1.13513 -3.10715 -1.06289 -3.11850 0.02294 0.01852 -3.12294 -3.13356 0.00817 3.13492 -0.00475 0.00416 -3.13550 -3.14129 0.00017 0.02354 -3.11819 3.13630 -0.00335 -0.02919 3.11435 -0.00018 -3.14097 3.13868 -0.00192 0.00015 3.13990 0.00089 3.14131 3.01248 -1.16639 0.93400 1.00755 3.11186 -1.07094 -1.05876 1.04556 -3.13725 1.06403 -1.00607 -3.11133 -3.14142 1.07166 -1.03360 -1.03754 -3.10763 1.07029 1.28110 -2.91216 -0.83676 -0.91786 1.17206 -3.03573 -2.98848 -0.89856 1.17684 -3.13995 0.00153 -0.00018 3.14130 3.13799 -0.00308 -0.00166 3.14046 0.00118 -3.14123 -3.14031 0.00047 3.14128 -0.00008 -0.00042 3.14141 3.14056 -0.00046 -0.00026 -3.14128 -3.13774 0.00291 0.00333 -3.13921 0.00016 -3.14116 3.14152 0.00020 0.00000 -3.14136 3.14099 -0.00036 0.00006 3.14141 3.14138 -0.00045 -3.13921 -1.04731 1.05241 1.06586 -3.12542 -1.02570 -1.06148 1.03042 3.13015 -0.00149 3.14135 3.13937 -0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.006580 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.311518e-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 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 17 19 19 20 20 21 23 23 23 24 24 24 25 25 26 22 25 18 23 8 12 12 13 36 12 22 39 15 18 22 26 9 10 11 27 28 29 30 31 32 33 34 35 14 16 15 17 19 18 37 20 38 21 40 21 41 42 24 43 44 45 46 47 26 48 49 1.8483 1.8083 1.3919 1.487 1.4929 1.3016 1.397 1.4063 1.0391 1.4566 1.38 1.0187 1.3916 1.339 1.3321 1.4006 1.5579 1.5515 1.5606 1.1051 1.1064 1.1041 1.104 1.1037 1.1056 1.1075 1.1049 1.1043 1.4622 1.399 1.4476 1.4302 1.4297 1.43 1.0882 1.4007 1.096 1.3983 1.0945 1.426 1.0956 1.0958 1.5264 1.1055 1.1056 1.1056 1.1037 1.1038 1.3784 1.0867 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 22 18 8 12 12 13 12 12 22 15 22 3 3 3 9 9 10 8 8 8 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 3 3 4 4 4 14 13 13 15 6 6 14 13 13 18 14 14 20 2 2 6 15 15 21 17 17 21 19 19 20 1 1 5 2 2 2 24 24 43 23 23 23 45 45 46 1 1 26 7 7 25 1 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 25 23 12 13 36 36 22 39 39 18 26 9 10 11 10 11 11 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 5 5 14 16 16 15 17 17 14 19 19 18 37 37 20 38 38 6 16 16 21 40 40 21 41 41 20 42 42 5 7 7 24 43 44 43 44 44 45 46 47 46 47 47 26 48 48 25 49 49 86.9927 116.6573 127.565 128.3026 113.9238 117.771 129.37 113.6224 116.995 116.6013 112.0965 111.3764 104.9242 112.7518 108.2821 111.2847 107.8644 109.9779 113.5372 109.7529 107.5672 108.3344 107.509 110.1449 109.9118 111.0739 107.7791 108.9271 108.9298 114.2793 109.6108 109.9675 106.7322 107.7828 108.2625 123.9296 124.0711 111.9993 117.4813 123.8124 118.7062 117.2776 124.1658 118.5566 123.194 117.5588 119.2472 118.5006 120.5689 120.9305 121.0466 120.7168 118.2366 119.5862 114.6937 125.7201 120.9449 117.1923 121.8628 120.2512 119.8739 119.8749 119.9535 120.1437 119.9027 120.2519 113.7282 126.0198 106.3153 108.8383 108.811 112.5487 112.5682 107.6591 109.888 110.8604 110.8384 108.441 108.4362 108.3012 110.666 119.8805 129.4534 116.5165 118.8378 124.6456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 25 25 22 22 23 23 18 18 18 12 12 12 8 8 13 13 36 36 12 12 36 36 22 22 39 39 12 12 39 39 18 18 15 15 26 26 22 22 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 4 4 16 16 4 4 14 14 13 13 17 17 13 13 15 15 6 6 14 14 13 13 37 37 14 14 38 38 15 15 40 40 17 17 41 41 2 2 2 43 43 43 44 44 44 1 1 48 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 22 22 25 25 18 18 23 23 23 8 8 8 12 12 12 12 12 12 13 13 13 13 12 12 12 12 22 22 22 22 15 15 18 18 22 22 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 5 7 26 48 6 16 24 43 44 9 10 11 4 5 3 5 3 5 14 16 14 16 3 4 3 4 1 7 1 7 14 19 2 16 1 5 25 49 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 17 15 17 18 37 18 37 6 19 6 19 20 38 20 38 21 40 21 40 2 6 2 6 21 41 21 41 20 42 20 42 19 42 19 42 45 46 47 45 46 47 45 46 47 7 49 7 -179.9497 -0.0493 0.0749 -179.8932 -0.0815 179.8709 -179.3898 -57.9208 59.133 65.1116 -177.9548 -60.823 -178.668 1.3184 1.0664 -178.9214 -179.5342 0.478 179.63 -0.2584 0.2505 -179.6379 -179.9985 -0.0107 1.3474 -178.6648 179.7129 -0.1744 -1.671 178.4417 -0.011 -179.9643 179.8353 -0.1115 0.01 179.9036 0.0533 179.9836 172.69 -66.7365 53.6008 57.8185 178.392 -61.2707 -60.5687 60.0047 -179.6579 60.9862 -57.6211 -178.2417 -179.9799 61.4127 -59.2079 -59.4395 -178.0469 61.3326 73.447 -166.8172 -47.9097 -52.5371 67.1987 -173.8937 -171.1753 -51.4394 67.4681 -179.9032 0.0907 -0.009 179.985 179.789 -0.1859 -0.098 179.927 0.0681 -179.9793 -179.9262 0.0263 179.9816 -0.0018 -0.0245 179.9921 179.9404 -0.0273 -0.0147 -179.9825 -179.7794 0.1697 0.1954 -179.8555 0.0106 -179.9744 179.9943 0.0093 0.0005 -179.9877 179.9667 -0.0215 0.0018 179.99 179.9868 -0.025 -179.8617 -60.0043 60.3008 61.0712 -179.0713 -58.7662 -60.8171 59.0403 179.3455 -0.0906 179.9836 179.8737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.3011999999997 AuxInfo=1/0/N:24,9,10,11,23,20,21,17,19,26,25,16,14,15,13,18,12,22,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:49SON2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s3s4s5;s4;s13;s6s14;s13;s14;s2s6s16;s15;s17;s19s20;s1s5s7;s2;s23;s1;s7s25;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s5;s19;s20;s21;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.817399 0.000000 4.980141 5.089212 0.000000 4.581130 4.772914 2.385190 0.000000 2.659748 6.536979 2.359924 2.339831 0.000000 8.674303 2.319991 5.279819 4.197096 6.436983 0.000000 2.585046 7.042582 4.312283 2.734439 2.364301 6.496712 0.000000 4.962119 6.198851 1.455898 3.694986 2.734686 6.659963 5.043679 0.000000 4.511319 7.487199 2.420747 4.178644 2.732079 7.610334 5.015210 1.528264 0.000000 6.472056 6.265417 2.412420 4.794103 4.238568 6.953328 6.502466 1.528299 2.513086 0.000000 4.547281 6.429412 2.421037 4.181672 2.836145 7.216868 4.982176 1.528416 2.516769 2.513229 0.000000 4.024516 5.300979 1.304512 1.394051 1.397082 5.185163 3.019313 2.372168 2.881242 3.639712 2.885093 0.000000 5.947360 3.621344 3.053104 1.415117 3.702417 2.782423 3.901255 4.494900 5.220050 5.270244 5.040832 2.542529 0.000000 6.849472 4.100489 4.224787 2.460505 4.777951 2.409848 4.578983 5.675084 6.225797 6.366597 6.369191 3.713735 1.401433 0.000000 8.184624 3.550605 5.199012 3.726790 6.059970 1.346500 5.883049 6.644005 7.354008 7.112872 7.326883 4.897248 2.411408 1.410557 0.000000 6.616831 2.370125 3.180722 2.402901 4.298709 2.414340 4.792641 4.509687 5.577814 5.037724 4.865151 3.062542 1.387503 2.417739 2.763798 0.000000 6.689172 5.505034 4.816395 2.882138 4.921917 3.683357 4.392643 6.189826 6.413329 7.013410 6.973670 4.122059 2.449763 1.405218 2.442642 3.712296 0.000000 7.965474 1.370246 4.395947 3.654406 5.670489 1.352812 6.011212 5.693087 6.805871 5.979486 6.091574 4.408648 2.366457 2.730454 2.316355 1.380081 4.135291 0.000000 9.175359 4.692922 6.421586 4.863036 7.177579 2.372979 6.786196 7.861396 8.441019 8.306836 8.629917 6.082527 3.674609 2.403195 1.392214 4.155880 2.775172 3.598368 0.000000 7.895909 6.296044 6.130561 4.273868 6.269222 4.168199 5.572612 7.495104 7.654411 8.231000 8.343812 5.497477 3.717296 2.427167 2.821891 4.844735 1.391893 4.967200 2.413170 0.000000 9.059412 5.956009 6.826071 5.092026 7.276523 3.658241 6.665726 8.241056 8.581928 8.811857 9.084947 6.341839 4.189947 2.788689 2.435004 5.019932 2.403519 4.751342 1.396977 1.389353 0.000000 1.710973 7.252505 3.670746 2.879470 1.370063 6.979781 1.308627 4.080594 3.923117 5.596284 3.945294 2.518260 4.242326 5.149659 6.479376 4.985209 5.081146 6.320619 7.495359 6.351656 7.451554 0.000000 10.180728 1.422653 6.415187 6.015616 7.905787 2.622195 8.288150 7.531603 8.802290 7.475669 7.820308 6.644589 4.743356 4.892597 3.967670 3.649549 6.248708 2.378166 4.786822 6.787313 6.162078 8.588812 0.000000 11.063280 2.391402 7.257361 7.160944 8.827626 4.123850 9.356416 8.192333 9.577980 7.977425 8.317748 7.612386 5.999912 6.321130 5.470291 4.758447 7.700951 3.668970 6.292848 8.292021 7.672798 9.558084 1.513844 0.000000 1.714973 9.198485 6.066071 4.991861 3.737262 8.810369 2.339897 6.352773 6.002791 7.881001 5.974274 4.899942 6.222840 6.904780 8.206482 7.015820 6.584066 8.264359 9.053735 7.641685 8.815458 2.398703 10.478449 11.444441 0.000000 2.535747 8.232726 5.636294 4.098122 3.506114 7.654925 1.381410 6.231423 6.064593 7.730081 6.012666 4.362561 5.186394 5.735391 6.997247 6.061874 5.397708 7.225263 7.787782 6.418265 7.546788 2.183260 9.443907 10.492986 1.379149 0.000000 5.483875 8.088001 3.172617 5.095525 3.821794 8.234697 6.072885 2.162203 1.099060 2.469975 3.240989 3.852067 6.018915 6.946148 8.001402 6.327684 7.119304 7.464141 9.038717 8.285848 9.173990 4.992663 9.345054 10.074683 7.005181 7.108016 0.000000 3.921349 8.223287 3.210584 4.725244 2.798526 8.418792 4.985318 2.209150 1.096855 3.276947 2.547776 3.405417 5.904257 6.960325 8.151580 6.271121 7.090251 7.564252 9.256206 8.356423 9.356029 3.751554 9.583217 10.315717 5.545241 5.847668 1.722651 0.000000 4.353963 7.489251 2.486904 3.722131 2.522624 7.276477 4.546360 2.227243 1.096000 3.245293 3.326382 2.639929 4.808371 5.639519 6.841047 5.419389 5.631449 6.636456 7.820453 6.810865 7.817349 3.599541 8.765736 9.690136 5.668772 5.608340 1.728965 1.796503 0.000000 7.010250 5.523220 2.674427 4.921189 4.696813 6.512918 6.822952 2.177035 3.474021 1.096282 2.759217 3.918116 5.160459 6.297612 6.872951 4.645740 7.139178 5.445484 8.119053 8.350946 8.786467 6.027346 6.695877 7.060477 8.329867 8.082707 3.557172 4.185070 4.154094 0.000000 6.997516 6.379994 2.670379 4.914787 4.654169 6.809684 6.839344 2.178719 2.767065 1.096262 3.475012 3.913596 5.276689 6.188293 6.883867 5.168838 6.754036 5.999850 7.969115 7.867094 8.415880 6.018296 7.491665 8.093423 8.346464 8.110244 2.484205 3.722600 3.218650 1.763129 0.000000 6.815547 7.239259 3.380840 5.758579 4.872694 8.034035 7.210641 2.182248 2.788801 1.095609 2.792196 4.513633 6.326119 7.440768 8.207648 6.084702 8.043019 7.030645 9.399248 9.264842 9.882240 6.182897 8.438012 8.832306 8.345072 8.355947 2.462479 3.300156 3.708987 1.771884 1.774049 0.000000 3.570901 6.864878 2.889997 4.089558 2.341894 7.512491 4.277548 2.273486 2.815970 3.521242 1.088710 2.862184 5.133657 6.451186 7.516064 5.119096 6.935257 6.426411 8.797080 8.320473 9.158251 3.176790 8.283378 8.844093 5.000573 5.159986 3.714235 2.521628 3.457984 3.822696 4.401438 3.779696 0.000000 5.111345 7.282358 3.362889 5.263352 3.764559 8.207496 5.926178 2.155400 2.856838 2.667813 1.098156 3.937332 6.113718 7.432511 8.364479 5.882115 8.026188 7.054288 9.666792 9.386344 10.129845 4.801728 8.643814 9.018702 6.653006 6.860793 3.296225 2.674365 3.855926 2.967529 3.704461 2.493553 1.730439 0.000000 5.168114 5.639688 2.609692 4.195741 3.358766 6.703019 5.244144 2.166391 3.465425 2.807670 1.097863 3.108311 4.806983 6.187785 6.992839 4.350711 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2.542854 4.478589 3.217650 7.677685 5.529572 1.560563 2.574357 2.515554 0.000000 4.228300 5.294531 1.301585 1.397032 1.456603 5.294951 3.087698 2.508417 3.171106 3.690254 3.168546 0.000000 6.098938 3.660268 2.995328 1.406264 3.733946 2.882766 3.925752 4.485364 5.261698 5.047474 5.334500 2.522825 0.000000 6.736535 4.174164 4.438522 2.452213 4.776650 2.497587 4.222851 5.931072 6.640476 6.499781 6.714055 3.796470 1.462200 0.000000 8.180623 3.611781 5.398227 3.757703 6.121279 1.391635 5.665210 6.860152 7.630216 7.156626 7.730667 5.001577 2.484688 1.447586 0.000000 7.103175 2.375996 2.901494 2.474721 4.473873 2.464423 5.183548 4.246367 5.150611 4.368579 5.258063 3.051379 1.398974 2.461751 2.798219 0.000000 6.286313 5.602006 5.237135 2.915043 4.894471 3.772345 3.618598 6.696507 7.280587 7.499792 7.326588 4.298929 2.555871 1.430232 2.473957 3.799767 0.000000 8.450085 1.391930 4.281450 3.752700 5.882359 1.338975 6.356687 5.539383 6.435181 5.403379 6.564139 4.474977 2.431274 2.783753 2.323414 1.429973 4.210490 0.000000 9.035440 4.772909 6.770350 4.933778 7.251619 2.412807 6.403245 8.246733 8.975020 8.584590 9.072805 6.259760 3.797165 2.482298 1.429681 4.227819 2.829801 3.620956 0.000000 7.368397 6.384149 6.622062 4.315203 6.242187 4.235660 4.699067 8.089371 8.659773 8.846441 8.711550 5.699339 3.827615 2.464489 2.845481 4.924319 1.400657 5.018896 2.445382 0.000000 8.690946 6.036654 7.290233 5.159479 7.308084 3.703780 6.013006 8.782485 9.428282 9.331377 9.504869 6.552259 4.317330 2.856684 2.460740 5.098745 2.451069 4.783227 1.398315 1.425985 0.000000 1.848256 7.646995 3.737860 2.864420 1.379997 7.105432 1.332088 4.404536 4.521906 5.880724 4.453001 2.564413 4.250829 4.937509 6.372641 5.285436 4.646302 6.612515 7.302405 5.857182 7.093188 0.000000 10.839471 1.487041 6.260846 6.174985 8.184355 2.725166 8.806729 7.246011 8.143419 6.633672 8.302551 6.737710 4.881181 5.061952 4.116764 3.736883 6.432739 2.450726 4.937627 6.959073 6.315093 9.016871 0.000000 11.791693 2.411727 6.886073 7.251391 9.043432 4.223159 9.957168 7.620033 8.501562 6.719052 8.674761 7.588589 6.069091 6.455007 5.611586 4.778223 7.857452 3.713651 6.463662 8.457028 7.841138 10.015390 1.526387 0.000000 1.808332 9.882437 6.254216 5.037160 3.870821 8.951316 2.363312 6.849188 6.780910 8.359689 6.701479 5.052934 6.284418 6.529040 7.953726 7.509401 5.720113 8.715348 8.549675 6.538151 7.943857 2.517027 11.163918 12.286993 0.000000 2.632368 8.866176 5.748866 4.106837 3.599719 7.742038 1.400550 6.615306 6.712487 8.037783 6.661171 4.463403 5.213009 5.275509 6.674094 6.522669 4.374066 7.627981 7.200663 5.159792 6.566611 2.267068 10.075359 11.277385 1.378383 0.000000 5.988133 7.460905 3.467548 5.525833 4.222970 8.510865 6.550367 2.196494 1.105104 2.736032 2.822858 4.211612 6.312692 7.712863 8.665700 6.101363 8.375938 7.337231 10.028953 9.758556 10.515840 5.422544 8.877009 9.082064 7.569584 7.633082 0.000000 4.353961 7.346214 2.884254 4.337770 2.723028 7.899231 4.903365 2.242284 1.106443 3.516976 2.872977 3.075509 5.369177 6.649925 7.782185 5.540107 7.078882 6.894804 9.055483 8.442824 9.347269 3.772732 8.805137 9.302521 5.854387 5.918615 1.784257 0.000000 5.894017 6.257705 2.724783 4.461623 3.758388 7.145607 5.813924 2.192873 1.104130 2.761124 3.529011 3.391530 5.077797 6.408224 7.289749 4.866234 7.125270 6.043599 8.620319 8.460721 9.136031 4.933998 7.646765 7.991580 7.189009 6.989196 1.791089 1.782809 0.000000 7.443199 4.846017 2.658868 4.804493 4.841217 6.362684 6.920129 2.192204 3.490995 1.103994 2.743203 3.898837 4.934451 6.341503 6.895281 4.147236 7.406000 5.068355 8.312118 8.713377 9.117150 6.185472 6.177900 6.238389 8.668191 8.261259 3.757030 4.387879 3.774736 0.000000 7.495938 4.665244 2.626632 4.767152 4.866589 6.226900 6.931199 2.188973 2.762857 1.103668 3.486137 3.885654 4.853325 6.260829 6.787569 4.020885 7.350985 4.919066 8.209016 8.653233 9.034862 6.213708 5.996479 6.040312 8.706611 8.281075 3.088123 3.798828 2.543626 1.783532 0.000000 7.554296 6.211773 3.400862 5.777730 5.226722 7.771689 7.550847 2.205278 2.762728 1.105648 2.773893 4.620131 6.141865 7.597531 8.258502 5.467033 8.570598 6.461644 9.687034 9.927728 10.433386 6.597972 7.528416 7.453930 9.008319 8.819528 2.514847 3.790698 3.114053 1.798088 1.797853 0.000000 4.245845 7.570391 2.974537 4.468393 2.710420 8.125382 4.942854 2.254602 2.829756 3.515060 1.107499 3.162628 5.547462 6.836118 7.993977 5.738292 7.239096 7.114874 9.269002 8.610881 9.542177 3.756976 9.042577 9.538385 5.812098 5.934095 3.135375 2.685191 3.858178 3.810933 4.390308 3.765852 0.000000 5.973827 7.533620 3.473164 5.550798 4.217355 8.578934 6.560947 2.193991 2.872972 2.672666 1.104902 4.221975 6.356542 7.761639 8.726266 6.155502 8.416041 7.403451 10.091259 9.803245 10.571159 5.421293 8.957230 9.168554 7.568691 7.642384 2.678631 3.294597 3.861486 2.971227 3.713767 2.467636 1.775374 0.000000 5.628313 6.520747 2.717066 4.422206 3.561157 7.325267 5.640917 2.198159 3.527977 2.812269 1.104323 3.307026 5.137850 6.462770 7.406406 5.018150 7.115272 6.245176 8.726058 8.460515 9.190168 4.721195 7.930563 8.321324 6.952265 6.793595 3.852383 3.856640 4.364188 2.586107 3.803436 3.213402 1.786935 1.790270 0.000000 4.155538 5.734583 3.255262 1.039129 2.397793 4.836217 1.823722 4.559921 5.062572 5.666891 5.066848 2.051554 2.102167 2.592850 4.030018 3.384820 2.496960 4.533298 4.985410 3.851210 4.922179 2.344811 6.983312 8.146094 4.183619 3.138079 6.135146 4.736609 5.125357 5.748314 5.728215 6.645304 4.843834 6.155349 5.035607 0.000000 7.006909 2.592071 2.191540 2.744750 4.236238 3.429490 5.446948 3.347791 4.329851 3.299414 4.440228 2.784599 2.165619 3.460311 3.885320 1.088236 4.709852 2.197451 5.314587 5.918645 6.172802 5.277224 4.074951 4.809891 7.669864 6.837246 5.200491 4.872584 4.086406 3.104486 2.960711 4.391918 5.056347 5.249747 4.260378 3.770303 0.000000 5.258316 6.274892 4.997411 2.619099 4.174031 4.687094 2.580267 6.375156 6.864484 7.372120 6.882461 3.878885 2.823914 2.201826 3.477599 4.205983 1.095967 4.907811 3.925295 2.148375 3.432950 3.708948 7.253635 8.615642 4.625136 3.278708 7.951745 6.517881 6.813812 7.361144 7.329366 8.396087 6.644924 7.980000 6.746023 1.858369 4.949039 0.000000 2.858031 7.263054 2.598122 3.266390 1.018689 7.378136 3.291579 2.636762 2.725057 4.185065 2.584235 2.085325 4.566532 5.712764 7.012482 5.111711 5.903577 6.541066 8.194784 7.257870 8.304914 2.053858 8.733447 9.460498 4.296427 4.312455 3.502280 2.069399 3.436855 4.634742 4.689939 4.729032 1.909817 3.458753 3.163010 3.409315 4.681009 5.192020 0.000000 10.103807 4.838062 7.542942 5.880177 8.228742 2.586802 7.484740 8.989811 9.748917 9.176559 9.860663 7.156692 4.645101 3.457800 2.161467 4.819744 3.923842 3.919690 1.094465 3.451544 2.183782 8.351230 4.665503 6.157794 9.643557 8.295079 10.775581 9.911035 9.341142 8.852754 8.736230 10.267294 10.137297 10.843993 9.479989 6.018880 5.877484 5.019532 9.145706 0.000000 7.336427 7.467009 7.340801 4.970859 6.627184 5.331031 4.753043 8.769185 9.265122 9.646445 9.300249 6.302868 4.717801 3.454856 3.941074 5.908704 2.165846 6.094121 3.435203 1.095601 2.188646 6.021366 8.053880 9.552619 6.263347 4.908274 10.362666 8.933335 9.114390 9.551228 9.505057 10.707007 9.082358 10.401438 9.077865 4.317920 6.859812 2.464935 7.642892 4.358562 0.000000 9.556537 6.937896 8.384586 6.231735 8.332051 4.578590 6.888061 9.876593 10.506494 10.422017 10.583615 7.627438 5.413039 3.952417 3.453646 6.164392 3.440332 5.749708 2.166759 2.189078 1.095760 8.032529 7.054797 8.574790 8.670472 7.295339 11.597135 10.402614 10.200626 10.195022 10.112566 11.524704 10.599136 11.654054 10.254266 5.936006 7.244523 4.328596 9.337391 2.526393 2.517981 0.000000 11.038259 2.120183 6.684160 6.371998 8.464164 2.647314 8.906446 7.738574 8.481769 7.229634 8.900105 7.048115 5.039863 5.026693 3.958551 4.047358 6.325071 2.711692 4.606039 6.723616 5.979574 9.209471 1.105537 2.201422 11.256965 10.123543 9.262082 9.081983 7.878400 6.905128 6.497383 8.143160 9.576871 9.594610 8.617088 7.104774 4.523110 7.203545 9.070840 4.236818 7.803166 6.648216 0.000000 11.063743 2.119870 6.686040 6.383200 8.479711 2.662635 8.928733 7.745363 8.766935 7.209912 8.658588 7.057647 5.051182 5.042703 3.976097 4.053776 6.343015 2.719934 4.625742 6.743538 6.000057 9.230367 1.105586 2.201700 11.285491 10.150336 9.532344 9.378357 8.366305 6.634240 6.699823 8.134204 9.362791 9.358539 8.165304 7.119548 4.524392 7.220618 9.080894 4.256206 7.823470 6.669111 1.784961 0.000000 12.825575 3.386553 7.976509 8.232430 10.098179 4.852681 10.910441 8.725639 9.594402 7.809702 9.770791 8.641875 6.993898 7.229603 6.236106 5.760263 8.593744 4.581833 6.901779 9.059145 8.299222 11.031941 2.168041 1.105608 13.256293 12.204273 10.168113 10.392584 9.059364 7.315436 7.122178 8.518172 10.634714 10.257216 9.393950 9.089975 5.875045 9.421459 10.541827 6.430822 10.148965 8.927946 2.551221 2.549921 0.000000 11.730340 2.662916 6.725027 7.302086 8.957424 4.658822 10.019423 7.346988 8.361198 6.347328 8.259043 7.517756 6.208896 6.730095 6.010206 4.878793 8.141787 3.988504 6.948601 8.826404 8.297804 9.990974 2.178977 1.103740 12.317802 11.362976 8.875335 9.206735 7.972909 5.730270 5.802871 7.024639 9.175594 8.689008 7.819504 8.233354 4.763066 8.835371 9.305996 6.718578 9.915466 9.073735 3.115036 2.552592 1.792385 0.000000 11.708925 2.665075 6.726534 7.294480 8.945558 4.650099 10.001538 7.343686 8.064859 6.374053 8.516286 7.511658 6.201437 6.718936 5.998665 4.875617 8.128468 3.984152 6.934790 8.811205 8.282396 9.974143 2.178714 1.103758 12.293757 11.340836 8.587823 8.907569 7.461884 6.046708 5.571728 7.039469 9.398064 8.947386 8.294850 8.222488 4.764859 8.822467 9.299372 6.704999 9.899456 9.057384 2.550259 3.115087 1.792346 1.789307 0.000000 2.531628 10.951687 7.320905 6.112665 4.916446 9.953414 3.411269 7.854795 7.719739 9.380460 7.633584 6.133324 7.336485 7.501028 8.905787 8.581493 6.592896 9.766803 9.411442 7.279613 8.702498 3.584386 12.217064 13.358813 1.086736 2.232637 8.450977 6.746113 8.145384 9.703026 9.747137 9.987149 6.688481 8.447908 7.897881 5.234755 8.756044 5.500399 5.258611 10.505012 6.873372 9.348758 12.289617 12.320242 14.319965 13.395699 13.369561 0.000000 3.694788 9.133000 6.504841 4.589707 4.532715 7.750089 2.149990 7.498376 7.645767 8.861292 7.608244 5.203340 5.488114 5.252860 6.559199 6.863385 4.122734 7.823850 6.872082 4.631803 6.057631 3.268717 10.238046 11.527553 2.190086 1.090045 8.606160 6.895181 7.841601 9.030200 9.040921 9.700647 6.935263 8.621181 7.666706 3.556740 7.326694 3.082534 5.321798 7.955743 4.184158 6.664914 10.215861 10.243527 12.396414 11.671773 11.648918 2.689258 0.000000 0.2240907 0.1244928 0.0816220 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= 302 302 302 302 302 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 107567 LenC2= 17583 LenP2D= 53077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.42D-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= 298 298 300 300 300 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1482.72131455034 -1482.32755368307 0.393760867272 -1482.88353913151 -0.555985448441 -1480.63747960276 2.246059528753 -1483.12078889996 -2.483309297198 -1483.23594525310 -0.115156353145 -1483.28777183926 -0.051826586163 -1483.29136667444 -0.003594835173 -1483.29276075585 -0.001394081416 -1483.29286774697 -0.000106991115 -1483.29287656352 -0.000008816554 -1483.29290282223 -0.000026258709 -1483.29291503208 -0.000012209850 -1483.29291125891 0.000003773175 -1483.29291568272 -0.000004423815 -1483.29291583534 -0.000000152620 -1483.29291583922 -0.000000003881 -1483.29291583966 -0.000000000432 -1483.29291583964 0.000000000012 -1483.29291583963 0.000000000017 -1483.29291584 20 1.479118308704e+03 -8.360555284470e+03 2.954241940166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. 2.02948334e+00 -3.83709901e-01 1.24588968e-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 46 47 48 49 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.061600792 0.033460187 -0.007105844 0.027871358 0.013908384 0.006693122 -0.029608503 -0.012069832 0.006802606 -0.012739133 -0.009859132 -0.003963374 0.019394042 -0.017227760 0.010272324 -0.014020248 0.026576664 0.013301478 -0.012537988 -0.023812443 0.006661812 0.000364809 -0.006903434 0.005285051 0.020075225 0.010385897 -0.031008282 -0.002746770 0.005552915 0.000423858 0.005383811 0.033538493 0.010590358 -0.018294743 0.003432874 -0.008562151 0.032368974 0.039796588 0.007967744 0.018666507 -0.016033379 -0.006448704 0.002424772 -0.000570386 0.001568736 0.021336424 0.007210593 0.002611207 0.004288151 -0.016053081 -0.008526503 -0.040186553 -0.014596193 -0.007260997 -0.023856288 -0.024676564 -0.011808283 0.022968564 -0.004989559 -0.003111453 -0.023849429 0.004811407 0.003522528 -0.048058264 0.019048292 -0.019168418 -0.031474775 0.004258622 0.003745085 0.008770761 0.007206461 0.003201413 -0.002303983 -0.035410915 0.020197375 0.000736816 -0.016330965 0.010085749 0.001086235 0.003639034 -0.004325955 0.007614352 -0.002705920 0.003863679 -0.002656320 -0.004080167 0.002176421 -0.003872688 0.000827535 0.004011205 -0.001766929 -0.003959241 -0.003553600 0.005821912 0.003938208 -0.001093728 0.002381498 -0.008759429 0.001141413 0.003269166 0.006609391 -0.000782647 -0.004475487 0.001451755 0.001960556 0.012757740 -0.006768041 0.006435489 0.002608643 0.002424599 -0.000621271 0.006383935 0.002896498 0.000136431 -0.002243902 0.014492386 -0.012361519 -0.003721618 0.004137285 0.002320732 0.003175100 -0.005121835 -0.002902293 -0.004718665 -0.004085943 -0.001971418 -0.002100179 -0.006048543 -0.005509647 -0.001946029 -0.008087165 -0.001856742 -0.006643717 -0.000895589 -0.000235289 0.000874495 0.000232723 0.006906483 0.000452453 0.005782890 -0.003681678 0.002390749 -0.001761309 0.001351629 -0.001245075 -0.004812856 0.002625311 0.061600792 0.014187860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1483.35609796682 -1483.35609829696 -0.000000330146 -1483.35634444134 -0.000246144383 -1483.35635508970 -0.000010648354 -1483.35635351111 0.000001578585 -1483.35635543179 -0.000001920681 -1483.35635552383 -0.000000092036 -1483.35635552455 -0.000000000718 -1483.35635552497 -0.000000000423 -1483.35635552494 0.000000000027 -1483.35635552505 -0.000000000105 -1483.35635553 11 1.477027102860e+03 -8.263337581850e+03 2.907030047160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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 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-0.000001085 -0.000000836 0.000001236 0.000004549 0.000000936 -0.000000615 0.000001428 0.000002997 -0.000002416 0.000000813 0.000000740 -0.000001612 0.000001277 0.000001762 -0.000000728 0.000002500 0.000004740 0.000000453 0.000002268 0.000004018 0.000001489 0.000002313 0.000004828 0.000002059 0.000001150 0.000003422 0.000000604 0.000001572 0.000004059 -0.000001631 -0.000001739 -0.000004015 -0.000001947 -0.000000523 -0.000001669 346.3011999999997 AuxInfo=1/0/N:24,9,10,11,23,20,21,17,19,26,25,16,14,15,13,18,12,22,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:49SON2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s3s4s5;s4;s13;s6s14;s13;s14;s2s6s16;s15;s17;s19s20;s1s5s7;s2;s23;s1;s7s25;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s5;s19;s20;s21;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000051244 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H23N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.3011999999997 0 1 AuxInfo=1/0/N:24,9,10,11,23,20,21,17,19,26,25,16,14,15,13,18,12,22,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:49SON2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s3s4s5;s4;s13;s6s14;s13;s14;s2s6s16;s15;s17;s19s20;s1s5s7;s2;s23;s1;s7s25;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s5;s19;s20;s21;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28532.inp" -scrdir="/scratch/" chk=000051244-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051244 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000424 0.000080 0.098763 0.024706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.469789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2395.9240964163 314 728 314 98 98 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.3011999999997 AuxInfo=1/0/N:24,9,10,11,23,20,21,17,19,26,25,16,14,15,13,18,12,22,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:49SON2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s3s4s5;s4;s13;s6s14;s13;s14;s2s6s16;s15;s17;s19s20;s1s5s7;s2;s23;s1;s7s25;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s5;s19;s20;s21;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.447972 0.000000 5.225292 4.774600 0.000000 4.709135 4.850456 2.382381 0.000000 2.808991 6.748351 2.437223 2.365996 0.000000 8.950813 2.360237 5.354099 4.288141 6.600274 0.000000 2.678050 7.547264 4.383921 2.733414 2.416797 6.603195 0.000000 5.494185 5.776797 1.492893 3.799456 3.027978 6.708676 5.349341 0.000000 5.323900 6.699100 2.520137 4.451935 3.285853 7.553711 5.569008 1.557863 0.000000 7.042517 5.257562 2.414320 4.755388 4.501857 6.699742 6.717465 1.551503 2.520024 0.000000 5.216199 6.848007 2.542854 4.478589 3.217651 7.677685 5.529573 1.560563 2.574357 2.515554 0.000000 4.228300 5.294532 1.301585 1.397032 1.456603 5.294951 3.087698 2.508416 3.171106 3.690254 3.168546 0.000000 6.098937 3.660268 2.995328 1.406263 3.733946 2.882766 3.925752 4.485364 5.261698 5.047474 5.334501 2.522825 0.000000 6.736535 4.174164 4.438522 2.452213 4.776651 2.497587 4.222851 5.931072 6.640477 6.499780 6.714056 3.796471 1.462200 0.000000 8.180623 3.611782 5.398227 3.757702 6.121278 1.391635 5.665210 6.860151 7.630216 7.156625 7.730667 5.001577 2.484687 1.447585 0.000000 7.103175 2.375996 2.901495 2.474721 4.473874 2.464422 5.183548 4.246367 5.150612 4.368579 5.258064 3.051380 1.398975 2.461751 2.798219 0.000000 6.286313 5.602006 5.237135 2.915043 4.894471 3.772345 3.618598 6.696506 7.280587 7.499791 7.326588 4.298929 2.555871 1.430231 2.473957 3.799767 0.000000 8.450085 1.391931 4.281450 3.752699 5.882359 1.338974 6.356686 5.539382 6.435182 5.403379 6.564139 4.474977 2.431274 2.783753 2.323414 1.429972 4.210489 0.000000 9.035439 4.772909 6.770350 4.933778 7.251619 2.412808 6.403245 8.246733 8.975020 8.584589 9.072805 6.259760 3.797165 2.482298 1.429681 4.227819 2.829800 3.620956 0.000000 7.368397 6.384149 6.622063 4.315203 6.242188 4.235660 4.699066 8.089371 8.659773 8.846441 8.711551 5.699339 3.827615 2.464489 2.845481 4.924319 1.400658 5.018896 2.445381 0.000000 8.690946 6.036654 7.290233 5.159478 7.308084 3.703780 6.013005 8.782484 9.428282 9.331377 9.504869 6.552259 4.317330 2.856684 2.460740 5.098744 2.451069 4.783227 1.398314 1.425985 0.000000 1.848256 7.646995 3.737859 2.864421 1.379997 7.105433 1.332089 4.404536 4.521906 5.880723 4.453001 2.564413 4.250830 4.937510 6.372641 5.285437 4.646303 6.612516 7.302406 5.857183 7.093189 0.000000 10.839471 1.487041 6.260847 6.174985 8.184356 2.725166 8.806729 7.246011 8.143420 6.633672 8.302551 6.737711 4.881181 5.061952 4.116764 3.736883 6.432739 2.450726 4.937627 6.959073 6.315093 9.016871 0.000000 11.791693 2.411727 6.886073 7.251390 9.043432 4.223158 9.957168 7.620033 8.501563 6.719052 8.674761 7.588590 6.069092 6.455007 5.611586 4.778223 7.857451 3.713651 6.463662 8.457028 7.841137 10.015391 1.526387 0.000000 1.808332 9.882437 6.254216 5.037160 3.870821 8.951316 2.363312 6.849188 6.780910 8.359688 6.701479 5.052934 6.284417 6.529040 7.953725 7.509402 5.720113 8.715348 8.549675 6.538151 7.943856 2.517027 11.163919 12.286993 0.000000 2.632368 8.866177 5.748865 4.106837 3.599719 7.742037 1.400550 6.615305 6.712487 8.037782 6.661171 4.463402 5.213008 5.275509 6.674093 6.522669 4.374066 7.627980 7.200662 5.159792 6.566611 2.267069 10.075359 11.277384 1.378383 0.000000 5.988132 7.460904 3.467548 5.525832 4.222969 8.510865 6.550367 2.196494 1.105103 2.736032 2.822858 4.211612 6.312692 7.712863 8.665699 6.101363 8.375938 7.337230 10.028953 9.758556 10.515840 5.422544 8.877009 9.082064 7.569584 7.633082 0.000000 4.353960 7.346214 2.884253 4.337770 2.723028 7.899231 4.903365 2.242285 1.106444 3.516976 2.872977 3.075508 5.369177 6.649925 7.782184 5.540107 7.078882 6.894804 9.055482 8.442824 9.347268 3.772731 8.805137 9.302521 5.854387 5.918615 1.784257 0.000000 5.894017 6.257705 2.724783 4.461623 3.758389 7.145607 5.813924 2.192874 1.104130 2.761124 3.529011 3.391531 5.077797 6.408225 7.289749 4.866235 7.125270 6.043600 8.620320 8.460722 9.136032 4.933997 7.646766 7.991581 7.189009 6.989196 1.791088 1.782809 0.000000 7.443199 4.846017 2.658868 4.804493 4.841217 6.362683 6.920130 2.192204 3.490995 1.103994 2.743203 3.898838 4.934451 6.341503 6.895280 4.147236 7.406000 5.068355 8.312118 8.713377 9.117149 6.185472 6.177900 6.238389 8.668191 8.261259 3.757030 4.387879 3.774736 0.000000 7.495938 4.665244 2.626632 4.767152 4.866589 6.226900 6.931200 2.188974 2.762858 1.103667 3.486137 3.885655 4.853325 6.260829 6.787568 4.020885 7.350985 4.919066 8.209016 8.653234 9.034862 6.213708 5.996480 6.040312 8.706612 8.281075 3.088123 3.798828 2.543627 1.783531 0.000000 7.554296 6.211773 3.400862 5.777730 5.226722 7.771689 7.550848 2.205279 2.762729 1.105649 2.773893 4.620131 6.141866 7.597532 8.258502 5.467033 8.570598 6.461644 9.687034 9.927729 10.433386 6.597972 7.528417 7.453930 9.008319 8.819527 2.514847 3.790698 3.114053 1.798088 1.797853 0.000000 4.245846 7.570391 2.974537 4.468393 2.710421 8.125382 4.942854 2.254601 2.829756 3.515060 1.107498 3.162629 5.547463 6.836119 7.993977 5.738293 7.239096 7.114875 9.269003 8.610882 9.542177 3.756976 9.042578 9.538385 5.812098 5.934095 3.135375 2.685190 3.858178 3.810933 4.390308 3.765852 0.000000 5.973827 7.533621 3.473164 5.550798 4.217355 8.578933 6.560947 2.193991 2.872972 2.672667 1.104901 4.221975 6.356543 7.761640 8.726266 6.155503 8.416041 7.403451 10.091259 9.803245 10.571159 5.421293 8.957231 9.168554 7.568691 7.642384 2.678631 3.294597 3.861485 2.971227 3.713766 2.467635 1.775373 0.000000 5.628313 6.520747 2.717065 4.422206 3.561157 7.325266 5.640917 2.198159 3.527977 2.812270 1.104323 3.307026 5.137850 6.462770 7.406405 5.018150 7.115271 6.245176 8.726057 8.460515 9.190168 4.721195 7.930563 8.321324 6.952265 6.793594 3.852383 3.856640 4.364188 2.586107 3.803436 3.213402 1.786935 1.790271 0.000000 4.155537 5.734584 3.255263 1.039129 2.397793 4.836217 1.823721 4.559920 5.062572 5.666891 5.066849 2.051554 2.102167 2.592851 4.030018 3.384821 2.496959 4.533298 4.985410 3.851210 4.922178 2.344812 6.983312 8.146094 4.183618 3.138078 6.135146 4.736608 5.125358 5.748314 5.728216 6.645304 4.843835 6.155349 5.035608 0.000000 7.006909 2.592071 2.191540 2.744750 4.236239 3.429490 5.446948 3.347791 4.329851 3.299413 4.440228 2.784600 2.165620 3.460311 3.885320 1.088236 4.709852 2.197452 5.314588 5.918646 6.172802 5.277224 4.074952 4.809891 7.669864 6.837246 5.200490 4.872584 4.086406 3.104485 2.960711 4.391918 5.056347 5.249747 4.260378 3.770304 0.000000 5.258316 6.274892 4.997410 2.619099 4.174031 4.687094 2.580267 6.375156 6.864484 7.372120 6.882461 3.878885 2.823914 2.201825 3.477598 4.205982 1.095967 4.907810 3.925295 2.148375 3.432950 3.708949 7.253634 8.615641 4.625136 3.278708 7.951744 6.517880 6.813812 7.361144 7.329366 8.396087 6.644925 7.979999 6.746023 1.858369 4.949039 0.000000 2.858031 7.263055 2.598122 3.266390 1.018689 7.378136 3.291579 2.636762 2.725057 4.185065 2.584236 2.085324 4.566532 5.712765 7.012482 5.111711 5.903577 6.541066 8.194784 7.257870 8.304914 2.053857 8.733448 9.460498 4.296426 4.312454 3.502280 2.069398 3.436856 4.634742 4.689940 4.729032 1.909818 3.458753 3.163010 3.409315 4.681009 5.192020 0.000000 10.103807 4.838062 7.542942 5.880176 8.228742 2.586802 7.484739 8.989810 9.748917 9.176558 9.860663 7.156691 4.645100 3.457799 2.161467 4.819743 3.923842 3.919690 1.094465 3.451544 2.183781 8.351230 4.665502 6.157794 9.643556 8.295078 10.775580 9.911034 9.341142 8.852754 8.736230 10.267294 10.137297 10.843993 9.479989 6.018879 5.877484 5.019531 9.145705 0.000000 7.336427 7.467009 7.340801 4.970859 6.627185 5.331031 4.753043 8.769185 9.265122 9.646446 9.300250 6.302868 4.717801 3.454856 3.941074 5.908704 2.165847 6.094121 3.435203 1.095601 2.188647 6.021367 8.053881 9.552619 6.263347 4.908274 10.362666 8.933336 9.114391 9.551228 9.505058 10.707008 9.082359 10.401439 9.077865 4.317920 6.859813 2.464935 7.642892 4.358562 0.000000 9.556537 6.937896 8.384586 6.231735 8.332051 4.578590 6.888061 9.876593 10.506494 10.422016 10.583616 7.627438 5.413039 3.952417 3.453647 6.164392 3.440332 5.749708 2.166759 2.189078 1.095761 8.032530 7.054797 8.574790 8.670472 7.295339 11.597135 10.402614 10.200627 10.195022 10.112566 11.524704 10.599137 11.654054 10.254266 5.936006 7.244524 4.328596 9.337391 2.526393 2.517981 0.000000 11.038259 2.120184 6.684161 6.371998 8.464165 2.647314 8.906446 7.738574 8.481770 7.229634 8.900106 7.048115 5.039864 5.026693 3.958551 4.047358 6.325071 2.711693 4.606039 6.723616 5.979574 9.209472 1.105537 2.201422 11.256965 10.123543 9.262082 9.081983 7.878401 6.905128 6.497383 8.143161 9.576872 9.594610 8.617089 7.104774 4.523110 7.203545 9.070840 4.236817 7.803167 6.648216 0.000000 11.063743 2.119870 6.686040 6.383199 8.479711 2.662634 8.928733 7.745362 8.766935 7.209911 8.658588 7.057647 5.051181 5.042703 3.976097 4.053775 6.343014 2.719934 4.625742 6.743538 6.000056 9.230367 1.105585 2.201700 11.285490 10.150335 9.532344 9.378356 8.366305 6.634240 6.699823 8.134204 9.362791 9.358539 8.165304 7.119548 4.524392 7.220617 9.080894 4.256206 7.823470 6.669111 1.784961 0.000000 12.825574 3.386552 7.976509 8.232430 10.098179 4.852680 10.910441 8.725638 9.594402 7.809702 9.770792 8.641875 6.993898 7.229602 6.236106 5.760262 8.593743 4.581833 6.901778 9.059145 8.299221 11.031941 2.168041 1.105608 13.256293 12.204272 10.168113 10.392584 9.059365 7.315435 7.122178 8.518172 10.634714 10.257216 9.393949 9.089975 5.875045 9.421458 10.541827 6.430822 10.148965 8.927946 2.551221 2.549921 0.000000 11.730340 2.662915 6.725027 7.302086 8.957424 4.658822 10.019422 7.346988 8.361198 6.347328 8.259043 7.517756 6.208896 6.730095 6.010206 4.878793 8.141786 3.988504 6.948601 8.826404 8.297804 9.990974 2.178977 1.103740 12.317802 11.362976 8.875334 9.206735 7.972909 5.730270 5.802871 7.024639 9.175594 8.689007 7.819504 8.233354 4.763066 8.835371 9.305996 6.718578 9.915466 9.073736 3.115037 2.552593 1.792386 0.000000 11.708925 2.665074 6.726534 7.294479 8.945559 4.650099 10.001538 7.343686 8.064859 6.374053 8.516287 7.511659 6.201437 6.718936 5.998665 4.875616 8.128468 3.984152 6.934789 8.811205 8.282395 9.974144 2.178714 1.103758 12.293757 11.340835 8.587822 8.907569 7.461885 6.046708 5.571728 7.039469 9.398064 8.947386 8.294850 8.222488 4.764859 8.822467 9.299372 6.704998 9.899456 9.057384 2.550259 3.115087 1.792345 1.789308 0.000000 2.531628 10.951688 7.320905 6.112666 4.916446 9.953414 3.411270 7.854795 7.719739 9.380460 7.633584 6.133323 7.336485 7.501029 8.905787 8.581493 6.592896 9.766803 9.411442 7.279614 8.702498 3.584386 12.217064 13.358813 1.086737 2.232638 8.450977 6.746113 8.145384 9.703027 9.747138 9.987149 6.688482 8.447908 7.897881 5.234755 8.756044 5.500400 5.258611 10.505012 6.873372 9.348758 12.289617 12.320241 14.319965 13.395699 13.369561 0.000000 3.694788 9.133001 6.504842 4.589707 4.532715 7.750090 2.149990 7.498376 7.645768 8.861292 7.608245 5.203340 5.488114 5.252861 6.559199 6.863386 4.122735 7.823850 6.872082 4.631804 6.057631 3.268718 10.238047 11.527553 2.190086 1.090046 8.606160 6.895181 7.841602 9.030200 9.040922 9.700648 6.935263 8.621181 7.666706 3.556740 7.326694 3.082535 5.321798 7.955743 4.184159 6.664915 10.215862 10.243527 12.396414 11.671774 11.648919 2.689258 0.000000 C19H23N5OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.3011999999997 AuxInfo=1/0/N:24,9,10,11,23,20,21,17,19,26,25,16,14,15,13,18,12,22,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:49SON2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s8;s3s4s5;s4;s13;s6s14;s13;s14;s2s6s16;s15;s17;s19s20;s1s5s7;s2;s23;s1;s7s25;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s5;s19;s20;s21;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2240907 0.1244928 0.0816220 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= 21321 NPrTT= 107567 LenC2= 17583 LenP2D= 53077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.42D-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= 298 299 300 300 300 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1482.81916085840 -1482.37036244148 0.448798416912 -1482.98025534476 -0.609892903273 -1483.27133136852 -0.291076023767 -1483.31950661578 -0.048175247253 -1483.35232305608 -0.032816440304 -1483.35567176928 -0.003348713194 -1483.35615159729 -0.000479828012 -1483.35622900452 -0.000077407231 -1483.35623794771 -0.000008943191 -1483.35630647120 -0.000068523492 -1483.35631899087 -0.000012519673 -1483.35631511259 0.000003878280 -1483.35631968276 -0.000004570166 -1483.35631984215 -0.000000159392 -1483.35631984504 -0.000000002889 -1483.35631984531 -0.000000000271 -1483.35631984539 -0.000000000074 -1483.35631984536 0.000000000025 -1483.35631985 19 1.477027210689e+03 -8.263337703886e+03 2.907030076935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 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= 710000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 8.75D+02 1.22D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 3.12D+02 3.18D+00. 147 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.35D+00 1.43D-01. 147 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.24D-03 4.72D-03. 104 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 2.18D-07 4.11D-05. 17 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.56D-11 3.30D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.95D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.62D-15 Solved reduced A of dimension 711 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.412 19.523 368.538 -0.239 -0.466 131.780 660.300 50.337 728.858 -0.870 -1.294 207.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8108S 2017-05-16T05:27:33.000+02:00 -88.14401 -18.77515 -14.06812 -14.02894 -14.02856 -13.97790 -13.97354 -10.02703 -10.02117 -9.97374 -9.95863 -9.95555 -9.95497 -9.95122 -9.93339 -9.93114 -9.91202 -9.90094 -9.89939 -9.89897 -9.89871 -9.89576 -9.89237 -9.88620 -9.87900 -9.87899 -7.74532 -5.76737 -5.76308 -5.75623 -0.95827 -0.94580 -0.90242 -0.85898 -0.84157 -0.82369 -0.75930 -0.75444 -0.73247 -0.71016 -0.68954 -0.68879 -0.66247 -0.65602 -0.63227 -0.62127 -0.61349 -0.58552 -0.57090 -0.56821 -0.54689 -0.53760 -0.53692 -0.50502 -0.49312 -0.47973 -0.47522 -0.45382 -0.44934 -0.44112 -0.43243 -0.41942 -0.41085 -0.40754 -0.40265 -0.39824 -0.39590 -0.39533 -0.39049 -0.37693 -0.37359 -0.36299 -0.35671 -0.35180 -0.34943 -0.34820 -0.33757 -0.33061 -0.32882 -0.32677 -0.32370 -0.30826 -0.30770 -0.30369 -0.30311 -0.29978 -0.29301 -0.27383 -0.27365 -0.26314 -0.26205 -0.24876 -0.21813 -0.20986 -0.20272 -0.19360 -0.19128 -0.17924 -0.07552 -0.05852 -0.04828 -0.02981 -0.02034 -0.00133 0.00707 0.02797 0.03831 0.06359 0.07837 0.08205 0.09250 0.09529 0.10530 0.10907 0.11191 0.11444 0.11769 0.12195 0.12475 0.12762 0.13445 0.13793 0.14782 0.14948 0.15611 0.15823 0.16028 0.16731 0.17143 0.17249 0.17956 0.17993 0.19040 0.19229 0.19358 0.20172 0.20730 0.20768 0.21446 0.22223 0.22567 0.22733 0.23214 0.23738 0.24062 0.24636 0.24987 0.25646 0.26174 0.26381 0.26809 0.27125 0.27407 0.28086 0.28436 0.28516 0.28585 0.29001 0.29122 0.29748 0.30350 0.30792 0.31182 0.31911 0.32415 0.33471 0.33505 0.33756 0.34097 0.35169 0.35479 0.35662 0.35960 0.36185 0.36269 0.36654 0.37340 0.37765 0.37943 0.38442 0.38629 0.39090 0.39480 0.39787 0.40582 0.41248 0.41398 0.42207 0.42636 0.43184 0.43769 0.44555 0.45335 0.45772 0.46535 0.47257 0.47807 0.48554 0.48936 0.50419 0.51853 0.52596 0.53296 0.54171 0.55689 0.56687 0.57542 0.57981 0.58829 0.59524 0.60404 0.61461 0.62068 0.63347 0.63580 0.64066 0.66141 0.68037 0.68903 0.69433 0.71328 0.72804 0.75175 0.75905 0.76523 0.77547 0.78028 0.78807 0.80803 0.82667 0.83420 0.84669 0.85387 0.87805 0.88129 0.89848 0.90783 0.92583 0.93490 0.94475 0.95531 0.96103 0.96554 0.96992 0.98999 1.00190 1.01397 1.04102 1.05521 1.06524 1.06931 1.07864 1.08351 1.09072 1.10266 1.10771 1.11270 1.12140 1.13735 1.14287 1.14952 1.16563 1.17038 1.18024 1.19733 1.21409 1.23548 1.24148 1.25447 1.26718 1.27951 1.29384 1.29882 1.30832 1.32647 1.38684 1.42734 1.44386 1.48485 1.50563 1.52989 1.54895 1.62565 1.82372 5.06213 5.08450 5.16727 7.36626 22.29730 22.35551 22.40319 22.43640 22.49878 22.51771 22.52196 22.56733 22.58836 22.61253 22.62024 22.62948 22.63914 22.64262 22.64916 22.70124 22.71906 22.77252 22.79853 31.46816 31.49200 31.54669 31.58669 31.60589 41.58506 191.61869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S 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 H H H H H H H H H H H H H H H H H H H H H H H 0.248675 -0.263696 -0.117076 -0.504009 -0.387718 -0.065603 -0.157133 0.175603 -0.694684 -0.693338 -0.700679 0.226770 0.387570 0.195994 -0.057892 -0.448442 -0.326921 0.077840 -0.318961 -0.300728 -0.233153 -0.104213 -0.222537 -0.684749 -0.496739 -0.119997 0.219130 0.189901 0.242197 0.227379 0.229463 0.192413 0.184287 0.224832 0.243919 0.401754 0.332424 0.231888 0.326787 0.255873 0.221255 0.226380 0.220746 0.220366 0.204692 0.226893 0.226649 0.274406 0.262181 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 S 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 0.248675 -0.263696 -0.117076 -0.102255 -0.060930 -0.065603 -0.157133 0.175603 -0.043456 -0.044083 -0.047641 0.226770 0.387570 0.195994 -0.057892 -0.116018 -0.095034 0.077840 -0.063089 -0.079472 -0.006773 -0.104213 0.218574 -0.026514 -0.222334 0.142183 0.00000 -2.02555911e+00 2.45996330e-01 5.99045592e-03 3.72411833e+02 1.95230584e+01 3.68537948e+02 -2.38577823e-01 -4.66424502e-01 1.31780162e+02 -11.1972 0.0012 0.0016 0.0022 2.7949 5.2046 8.1967 15.9019 34.9162 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0187 15.8952 34.8922 45.7246 54.1880 55.2693 77.0322 83.0961 96.1598 108.8865 116.6292 147.5859 160.1889 177.8330 187.0312 191.6827 210.6056 220.7189 235.7810 251.1056 258.4239 268.8662 270.3366 299.6889 317.8085 334.6913 359.2790 371.8085 415.5335 435.3234 444.2958 464.8584 480.5203 489.4975 519.8717 523.2273 533.6772 538.1790 548.1937 586.3901 601.2425 636.9639 637.7031 663.8623 675.8183 684.2638 692.0807 698.2905 728.0182 762.9777 777.1803 782.6057 802.3979 806.6800 816.6313 846.6044 855.2287 856.3067 865.4166 885.5004 890.0806 899.7784 913.2504 925.2688 944.4529 956.2816 964.9612 986.7799 994.1475 1018.3256 1025.1223 1029.2978 1038.5167 1040.5907 1077.0555 1104.0308 1112.5597 1135.9998 1136.9289 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