Gaussian 09 GINC-KIMIK2019 CBGUSER 000198780 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.2209999999998 1 1 AuxInfo=1/0/N:15,16,14,20,23,9,11,10,8,12,18,13,17,19,25,22,24,26,21,7,5,6,1,3,4,2/E:(1,2)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1,25.1,26.1/rA:48OO1O1O1NN2N1CCCC3C3C3CCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s8;s11;s12;s8;s10;s10;s13;s13;s5s17;s12;s2s5s18;s1s17;s18;s3s19;s6s22;s4s24s25;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s5;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27353.inp" -scrdir="/scratch/" chk=000198780.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 000198780 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 22 23 23 23 24 25 22 48 21 24 26 19 21 44 7 25 9 11 14 27 10 28 29 15 16 30 12 31 13 20 17 18 32 33 34 35 36 37 38 39 40 19 22 21 23 24 41 42 43 25 45 46 47 26 26 1.3186 1.0427 1.197 1.1937 1.1939 1.3411 1.5041 1.0392 1.117 1.3386 1.5424 1.5073 1.5363 1.1212 1.5422 1.1093 1.1125 1.5332 1.5349 1.1272 1.3423 1.0923 1.4914 1.493 1.4661 1.3628 1.0966 1.0971 1.0963 1.0967 1.1019 1.1045 1.0904 1.102 1.0933 1.4111 1.4224 1.4638 1.4906 1.5274 1.101 1.1017 1.0988 1.4351 1.104 1.1032 1.1014 1.547 1.4966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 19 19 21 9 9 9 11 11 14 8 8 8 10 10 28 9 9 9 15 15 16 8 8 12 11 11 13 12 12 17 8 8 8 32 32 33 10 10 10 35 35 36 10 10 10 38 38 39 13 13 19 13 13 21 5 5 17 12 12 12 41 41 42 2 2 5 1 1 17 18 18 18 45 45 46 3 3 19 6 6 22 4 4 24 1 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 48 21 44 44 11 14 27 14 27 27 10 28 29 28 29 29 15 16 30 16 30 30 12 31 31 13 20 20 17 18 18 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 22 22 21 23 23 17 24 24 41 42 43 42 43 43 5 18 18 17 25 25 45 46 47 46 47 47 19 26 26 22 26 26 24 25 25 120.7205 122.8762 120.7998 116.3148 112.408 109.7034 108.4188 108.7551 109.4527 108.007 118.0775 109.3939 107.5247 108.8179 107.7068 104.4556 113.5848 112.4264 105.7423 111.222 106.5831 106.7048 124.468 114.5395 120.9888 120.1347 125.9798 113.8815 117.8522 121.483 120.6559 112.1136 111.5865 111.4895 107.0495 107.2284 107.0845 111.4029 110.747 113.2739 106.2424 108.922 105.8728 112.6986 110.0766 111.5154 106.1575 110.1367 105.8985 118.4675 121.9152 119.5958 122.4711 123.6411 113.8867 121.5415 118.8439 119.6014 112.4516 111.1566 112.0402 106.4365 107.1927 107.2317 113.2276 132.8115 113.9588 114.6871 122.7143 122.5984 112.3544 111.3146 112.5912 106.3069 106.6713 107.2175 122.7998 123.051 114.143 124.6915 115.9963 119.2685 123.0155 123.8964 113.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A86 A87 7 7 6 6 25 25 9 9 -1 -2 181.7879 estimate D2E/DX2|estimate D2E/DX2 180.887 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 48 48 21 21 44 44 19 19 44 44 11 11 11 14 14 14 27 27 27 9 9 14 14 27 27 9 9 9 11 11 11 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 16 16 16 30 30 30 9 9 9 15 15 15 30 30 30 8 8 31 31 11 11 20 20 11 11 11 13 13 13 12 12 18 18 12 12 17 17 13 13 22 22 13 13 19 19 13 13 23 23 13 13 13 21 21 21 5 5 17 17 1 1 17 17 3 3 19 19 6 6 22 22 1 1 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 22 22 19 19 19 19 21 21 21 21 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 17 25 17 24 17 24 2 18 2 18 10 28 29 10 28 29 10 28 29 12 31 12 31 12 31 32 33 34 32 33 34 32 33 34 15 16 30 15 16 30 15 16 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 13 20 13 20 17 18 17 18 41 42 43 41 42 43 19 22 19 22 21 23 21 23 5 24 5 24 1 25 1 25 2 5 2 5 45 46 47 45 46 47 3 26 3 26 6 26 6 26 4 25 4 25 4 24 4 24 157.0864 -23.0773 -1.0653 -179.7366 177.786 -0.8853 -179.9797 -0.4437 1.1211 -179.3429 66.241 -58.8847 -171.7577 -172.6226 62.2518 -50.6212 -54.8898 179.9846 67.1116 -148.5013 32.1917 89.8205 -89.4865 -27.9647 152.7283 -60.2731 59.8008 179.4913 63.0399 -176.8862 -57.1957 -178.2622 -58.1883 61.5022 45.3596 -82.047 161.8866 170.7674 43.3607 -72.7057 -76.5491 156.0443 39.9779 162.0989 44.0824 -74.6887 -69.8708 172.1126 53.3415 46.0655 -71.951 169.2779 58.454 -59.8423 -177.0736 -70.1981 171.5055 54.2743 173.9405 55.6441 -61.5872 175.8312 -3.3922 -4.9042 175.8724 -80.9359 97.9844 98.3768 -82.703 4.661 -114.5616 125.4804 -174.6045 66.1729 -53.785 178.629 0.3228 -0.3006 -178.6068 179.8411 0.2485 -1.2686 179.1388 1.4631 -179.8755 179.8096 -1.529 -16.5827 163.5808 165.1298 -14.7067 -178.9758 1.6054 0.6532 -178.7655 -146.773 94.1263 -26.3035 33.6029 -85.4978 154.0724 28.0077 -152.8659 -150.6899 28.4365 4.3349 -178.1712 -175.8417 1.6522 -38.3905 140.1075 142.4856 -39.0164 21.4796 -157.0031 -156.2281 25.2893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 17616 LenP2D= 55147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.63D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00114 0.00273 0.00304 0.00339 0.00388 0.00442 0.00457 0.00583 0.00900 0.01015 0.01191 0.01327 0.01449 0.01494 0.01572 0.01606 0.01640 0.01878 0.01908 0.01973 0.02724 0.02772 0.02935 0.03196 0.03301 0.03566 0.03703 0.04077 0.04400 0.04612 0.04756 0.04883 0.05046 0.05136 0.05317 0.05392 0.05487 0.05516 0.05609 0.05646 0.05658 0.06548 0.06908 0.06946 0.07364 0.07602 0.09022 0.09170 0.13076 0.14776 0.15545 0.15694 0.15858 0.15928 0.15987 0.15995 0.16004 0.16009 0.16022 0.16032 0.16035 0.16063 0.16094 0.16106 0.16197 0.16325 0.16450 0.17507 0.17872 0.19211 0.20843 0.21467 0.22137 0.23539 0.23945 0.24471 0.24791 0.24951 0.24966 0.25025 0.25084 0.25343 0.25360 0.25963 0.26268 0.27145 0.27580 0.28200 0.28878 0.28934 0.29207 0.29431 0.29688 0.29923 0.30898 0.31355 0.31684 0.32079 0.32348 0.32669 0.32730 0.33066 0.33186 0.33242 0.33283 0.33379 0.33431 0.33489 0.33510 0.33605 0.33761 0.33986 0.34028 0.34057 0.34092 0.34306 0.34402 0.34484 0.34557 0.35432 0.36635 0.39134 0.39448 0.41309 0.41457 0.42173 0.44847 0.51400 0.55196 0.57742 0.58465 0.59982 0.75884 0.92818 1.04626 1.07721 1.48811 RFO step: Lambda=-6.82742759D-08. 1 2 0.00083626 0.00000082 0.00000078 0.00000005 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 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 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.57453 1.87904 2.37634 2.37678 2.36152 2.56055 2.70954 1.95600 2.22007 2.55224 2.94919 2.85178 2.95734 2.08976 2.94415 2.09728 2.09484 2.92476 2.92522 2.09775 2.60086 2.08182 2.82615 2.87828 2.78796 2.66205 2.08945 2.08783 2.08771 2.08985 2.08935 2.09534 2.09021 2.08898 2.09171 2.69342 2.71681 2.79916 2.84120 2.82136 2.08591 2.09214 2.08408 2.71706 2.09438 2.08831 2.07530 2.90588 2.83370 2.02774 2.18267 2.06064 2.03801 1.98421 1.90102 1.89690 1.88596 1.91884 1.87375 2.05888 1.89898 1.85425 1.90235 1.88664 1.85177 1.96560 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-0.00003 0.00002 -0.00025 -0.00021 -0.00014 -0.00017 -0.00018 -0.00012 -0.00015 -0.00015 -0.00012 -0.00015 -0.00015 0.00043 0.00051 0.00039 0.00046 0.00046 0.00054 -0.00007 -0.00010 -0.00011 -0.00004 -0.00006 -0.00008 -0.00013 -0.00015 -0.00017 -0.00046 -0.00038 -0.00038 -0.00039 -0.00031 -0.00031 -0.00043 -0.00036 -0.00036 0.00041 0.00043 0.00045 0.00035 0.00037 0.00039 0.00033 0.00034 0.00037 0.00014 0.00013 0.00013 0.00021 0.00021 0.00021 0.00018 0.00018 0.00018 0.00021 0.00021 0.00014 0.00014 -0.00053 -0.00027 -0.00052 -0.00027 -0.00039 -0.00033 -0.00023 -0.00040 -0.00033 -0.00024 0.00040 0.00048 0.00014 0.00022 -0.00032 -0.00017 -0.00008 0.00008 -0.00013 -0.00010 -0.00020 -0.00017 0.00029 -0.00019 0.00037 -0.00011 0.00004 0.00000 -0.00009 -0.00014 -0.00121 -0.00096 -0.00108 -0.00107 -0.00082 -0.00094 0.00033 0.00043 0.00030 0.00040 -0.00013 -0.00034 0.00036 0.00015 -0.00030 -0.00023 -0.00040 -0.00032 -0.00005 -0.00012 0.00015 0.00008 -0.00008 -0.00003 -0.00002 -0.00005 -0.00001 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0.00023 0.00002 0.00003 -0.00001 -0.00002 -0.00005 0.00004 0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00056 0.00090 0.00008 0.00003 0.00013 0.00008 -0.00016 -0.00013 -0.00021 -0.00018 -0.00022 -0.00019 -0.00020 -0.00010 -0.00008 -0.00009 -0.00018 -0.00015 -0.00016 0.00029 0.00028 0.00013 0.00012 0.00037 0.00036 0.00009 0.00007 0.00003 0.00018 0.00016 0.00012 -0.00001 -0.00004 -0.00007 -0.00043 -0.00045 -0.00040 -0.00039 -0.00041 -0.00036 -0.00055 -0.00057 -0.00052 0.00039 0.00044 0.00045 0.00044 0.00049 0.00051 0.00032 0.00037 0.00039 0.00032 0.00029 0.00032 0.00027 0.00024 0.00027 0.00034 0.00031 0.00035 0.00008 0.00041 0.00010 0.00042 -0.00003 -0.00010 -0.00034 -0.00040 -0.00152 -0.00133 -0.00116 -0.00120 -0.00102 -0.00084 0.00005 0.00018 0.00012 0.00024 -0.00012 -0.00002 -0.00018 -0.00008 -0.00006 -0.00001 -0.00018 -0.00012 0.00003 -0.00032 0.00015 -0.00020 0.00021 0.00018 0.00012 0.00009 -0.00294 -0.00247 -0.00261 -0.00285 -0.00238 -0.00252 0.00039 0.00048 0.00034 0.00043 0.00009 -0.00015 0.00046 0.00021 -0.00040 -0.00030 -0.00049 -0.00038 -0.00002 -0.00013 0.00020 0.00010 2.57445 1.87901 2.37632 2.37673 2.36151 2.56054 2.70955 1.95599 2.22009 2.55225 2.94898 2.85182 2.95736 2.08978 2.94424 2.09730 2.09482 2.92478 2.92524 2.09774 2.60084 2.08182 2.82614 2.87818 2.78808 2.66191 2.08944 2.08783 2.08769 2.08987 2.08936 2.09534 2.09019 2.08898 2.09172 2.69340 2.71677 2.79920 2.84115 2.82139 2.08590 2.09226 2.08408 2.71711 2.09443 2.08838 2.07521 2.90599 2.83363 2.02784 2.18265 2.06067 2.03799 1.98421 1.90114 1.89702 1.88598 1.91874 1.87358 2.05892 1.89904 1.85436 1.90226 1.88657 1.85171 1.96564 1.97889 1.83806 1.94371 1.86676 1.86067 2.20734 2.01207 2.06348 2.08641 2.14773 2.04787 2.11750 2.09348 2.07074 1.94109 1.91413 1.94980 1.88044 1.89070 1.88549 1.93199 1.94743 1.94147 1.87519 1.88654 1.87845 1.94470 1.94055 1.92947 1.88389 1.88808 1.87467 2.08285 2.16878 2.02794 2.12233 2.18757 1.97264 2.09397 1.99791 2.19112 1.95864 1.91969 1.96049 1.86972 1.88531 1.86537 2.08147 2.19453 2.00676 2.04668 2.10338 2.13312 1.92582 1.91580 1.96799 1.83233 1.89190 1.92506 2.11595 2.10756 2.05943 2.12096 1.99153 2.17039 2.14455 2.15896 1.97959 3.43464 3.22898 2.98372 -0.15425 -0.06932 3.05319 3.14023 -0.02044 -3.05136 0.11964 0.02307 -3.08912 1.13161 -1.04578 -3.03279 -3.04758 1.05822 -0.92879 -1.01138 3.09441 1.10741 -2.37650 0.79142 1.79418 -1.32109 -0.24549 2.92243 -1.09512 0.98309 3.07310 1.06827 -3.13670 -1.04670 3.13697 -1.06801 1.02200 0.85532 -1.37178 2.88362 3.03111 0.80402 -1.22377 -1.24686 2.80923 0.78145 2.97931 0.89189 -1.20607 -1.05833 3.13744 1.03947 0.96825 -1.11917 3.06605 1.14087 -0.96152 -3.04213 -1.09759 3.08320 1.00260 -3.12790 1.05289 -1.02772 -3.09873 -0.01080 0.01585 3.10378 -2.11228 1.08818 1.07993 -2.00279 0.88543 -1.19417 3.01370 -2.30872 1.89487 -0.18044 -2.99786 0.23862 0.08561 -2.96110 3.05331 -0.04699 -0.03098 -3.13129 -0.03862 3.12431 3.01559 -0.10466 -0.01529 3.12260 -3.06471 0.07319 3.10805 -0.06515 -0.07013 3.03985 -1.84816 2.42387 0.27011 1.33164 -0.67952 -2.83327 0.05026 -3.06728 -3.11164 0.05401 -0.02494 -3.13880 3.12047 0.00661 0.03764 -3.09033 -3.12789 0.02733 -0.01683 3.11101 3.09887 -0.05648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.004976 0.000836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314184e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 22 23 23 23 24 25 22 48 21 24 26 19 21 44 7 25 9 11 14 27 10 28 29 15 16 30 12 31 13 20 17 18 32 33 34 35 36 37 38 39 40 19 22 21 23 24 41 42 43 25 45 46 47 26 26 1.3624 0.9943 1.2575 1.2577 1.2497 1.355 1.4338 1.0351 1.1748 1.3506 1.5606 1.5091 1.565 1.1059 1.558 1.1098 1.1085 1.5477 1.548 1.1101 1.3763 1.1017 1.4955 1.5231 1.4753 1.4087 1.1057 1.1048 1.1048 1.1059 1.1056 1.1088 1.1061 1.1054 1.1069 1.4253 1.4377 1.4813 1.5035 1.493 1.1038 1.1071 1.1028 1.4378 1.1083 1.1051 1.0982 1.5377 1.4995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 19 19 21 9 9 9 11 11 14 8 8 8 10 10 28 9 9 9 15 15 16 8 8 12 11 11 13 12 12 17 8 8 8 32 32 33 10 10 10 35 35 36 10 10 10 38 38 39 13 13 19 13 13 21 5 5 17 12 12 12 41 41 42 2 2 5 1 1 17 18 18 18 45 45 46 3 3 19 6 6 22 4 4 24 1 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 48 21 44 44 11 14 27 14 27 27 10 28 29 28 29 29 15 16 30 16 30 30 12 31 31 13 20 20 17 18 18 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 22 22 21 23 23 17 24 24 41 42 43 42 43 43 5 18 18 17 25 25 45 46 47 46 47 47 19 26 26 22 26 26 24 25 25 116.1809 125.058 118.066 116.7692 113.687 108.9206 108.6846 108.0574 109.9412 107.3578 117.965 108.8033 106.2407 108.9963 108.0968 106.0987 112.6207 113.3802 105.3104 111.368 106.9583 106.6128 126.4722 115.2833 118.2281 119.5432 123.058 117.3303 121.329 119.9425 118.6446 111.216 109.6749 111.7172 107.741 108.3256 108.0296 110.6973 111.5777 111.2392 107.4422 108.0861 107.6283 111.4184 111.1873 110.5523 107.9388 108.18 107.4101 119.3409 124.2623 116.1902 121.5987 125.3345 113.0301 119.9734 114.4733 125.5433 112.2241 109.984 112.3252 107.1376 108.0046 106.8907 119.2589 125.7376 114.9793 117.2672 120.5129 122.2196 110.349 109.7686 112.7475 105.0031 108.3843 110.2962 121.2333 120.7547 117.9976 121.5251 114.1043 124.3533 122.8756 123.6975 113.4221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A86 7 6 25 9 -1 196.7897 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 48 48 21 21 44 44 19 19 44 44 11 11 11 14 14 14 27 27 27 9 9 14 14 27 27 9 9 9 11 11 11 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 16 16 16 30 30 30 9 9 9 15 15 15 30 30 30 8 8 31 31 11 11 20 20 11 11 11 13 13 13 12 12 18 18 12 12 17 17 13 13 22 22 13 13 19 19 13 13 23 23 13 13 13 21 21 21 5 5 17 17 1 1 17 17 3 3 19 19 6 6 22 1 1 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 22 22 19 19 19 19 21 21 21 21 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 17 25 17 24 17 24 2 18 2 18 10 28 29 10 28 29 10 28 29 12 31 12 31 12 31 32 33 34 32 33 34 32 33 34 15 16 30 15 16 30 15 16 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 13 20 13 20 17 18 17 18 41 42 43 41 42 43 19 22 19 22 21 23 21 23 5 24 5 24 1 25 1 25 2 5 2 5 45 46 47 45 46 47 3 26 3 26 6 26 6 26 4 25 4 25 4 24 4 170.9223 -8.8894 -3.9763 174.9334 179.9145 -1.1757 -174.8212 6.8624 1.3335 -176.983 64.8488 -59.908 -173.7544 -174.6074 60.6358 -53.2106 -57.9378 177.3054 63.459 -136.1802 45.3287 102.7916 -75.6995 -14.0865 167.4225 -62.7509 56.323 176.0736 61.1973 -179.7288 -59.9782 179.7356 -61.1905 58.5601 49.031 -78.5711 165.2424 173.6925 46.0903 -70.0962 -71.4082 160.9896 44.8031 170.6795 51.0764 -69.129 -60.663 179.7339 59.5284 55.458 -64.1451 175.6494 65.349 -55.1076 -174.3195 -62.9025 176.6409 57.429 -179.235 60.3084 -58.9035 -177.549 -0.642 0.9024 177.8094 -121.0228 62.3537 61.8951 -114.7284 50.8183 -68.3445 172.7384 -132.2107 108.6266 -10.2906 -171.7681 13.6616 4.8981 -169.6721 174.9491 -2.6914 -1.7647 -179.4051 -2.2092 179.0104 172.7911 -5.9894 -0.8777 178.9306 -175.6034 4.2049 178.0665 -3.743 -4.025 174.1655 -105.7234 139.0189 15.6261 76.4603 -38.7974 -162.1902 2.8574 -175.7694 -178.3033 3.0699 -1.4341 -179.8315 178.7638 0.3664 2.1794 -177.0457 -179.1869 1.588 -0.9629 178.2549 177.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.2209999999998 AuxInfo=1/0/N:15,16,14,20,23,9,11,10,8,12,18,13,17,19,25,22,24,26,21,7,5,6,1,3,4,2/E:(1,2)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1,25.1,26.1/rA:48OO1O1O1NN2N1CCCC3C3C3CCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s8;s11;s12;s8;s10;s10;s13;s13;s5s17;s12;s2s5s18;s1s17;s18;s3s19;s6s22;s4s24s25;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s5;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.219426 0.000000 5.240493 4.977440 0.000000 4.761300 6.876626 2.923591 0.000000 4.699717 2.261713 2.874665 4.675484 0.000000 2.910841 7.663570 4.621809 2.787167 5.582404 0.000000 3.686473 8.778364 5.575754 3.478159 6.697200 1.117030 0.000000 3.552186 7.155120 8.164841 7.600427 6.589809 5.936216 6.474541 0.000000 4.100698 8.168204 8.667605 7.579363 7.390901 5.840803 6.190292 1.542407 0.000000 3.624150 8.590803 8.177211 6.695832 7.418818 4.711560 4.876327 2.645130 1.542238 0.000000 2.818407 5.726701 6.809124 6.506195 5.099248 5.248978 5.998858 1.507276 2.534433 3.216724 0.000000 2.453285 4.925384 6.105806 6.313689 4.304947 5.163277 6.027797 2.522683 3.754977 4.230222 1.342350 0.000000 2.771062 3.628426 4.832149 5.478554 2.815464 4.963151 5.985206 3.882430 4.913822 5.191332 2.456932 1.491449 0.000000 4.937674 7.425515 9.251285 8.923172 7.315651 7.430477 8.003403 1.536295 2.517348 3.950987 2.474094 3.309625 4.626360 0.000000 3.174833 8.927331 8.136706 6.782945 7.624883 4.356454 4.392138 3.072954 2.573220 1.533226 3.680367 4.307881 5.338986 4.468532 0.000000 3.300016 7.861097 7.034603 5.350381 6.487010 3.760082 4.059487 3.387442 2.557473 1.534927 3.267246 4.173841 4.711099 4.739576 2.531908 0.000000 2.308383 4.078285 3.591975 4.073568 2.402034 3.749557 4.834735 4.635900 5.365531 5.219430 3.267758 2.533200 1.466122 5.680407 5.257639 4.439340 0.000000 4.127602 2.440674 5.109995 6.244483 2.488630 6.168617 7.229437 4.771617 5.879572 6.355908 3.369119 2.490935 1.362831 5.162480 6.621208 5.857308 2.458532 0.000000 3.593296 3.502723 2.394425 3.622698 1.341109 4.246407 5.361435 5.976132 6.646726 6.454100 4.547256 3.819512 2.472458 6.940218 6.554581 5.480405 1.411115 2.834450 0.000000 2.924319 5.577790 6.781371 7.243769 5.109614 5.812232 6.592800 3.073598 4.485783 4.964289 2.527054 1.493044 2.501325 3.650202 4.633013 5.218266 3.434093 3.270218 4.664361 0.000000 5.025382 1.196984 4.364310 6.003385 1.504143 6.540906 7.650726 6.148526 7.139350 7.476753 4.689342 3.854231 2.478303 6.582171 7.761584 6.754941 2.896497 1.463785 2.500203 4.593033 0.000000 1.318621 5.498167 3.989047 3.608721 3.686244 2.457253 3.491204 4.442860 4.910628 4.399039 3.367448 2.917008 2.525391 5.756111 4.226061 3.618859 1.422377 3.761331 2.448870 3.677806 4.318734 0.000000 5.142411 2.921364 6.561668 7.694556 3.829547 7.469253 8.487829 4.835217 6.088015 6.883048 3.681941 2.967671 2.515938 4.766436 7.220190 6.626983 3.857656 1.490591 4.322100 3.472043 2.476200 5.040805 0.000000 4.159961 4.729095 1.193686 2.414837 2.471447 3.722799 4.761756 7.021075 7.480170 6.994494 5.685602 5.073133 3.879865 8.146683 7.005026 5.859744 2.540401 4.361869 1.527428 5.860054 3.891532 2.869746 5.849242 0.000000 2.417389 6.333207 3.572661 2.378677 4.244884 1.338588 2.455252 5.568522 5.730639 4.896785 4.593783 4.322698 3.836885 6.964079 4.720866 3.856288 2.506424 4.950715 2.909270 5.085983 5.223059 1.435112 6.317563 2.539151 0.000000 3.757879 5.997470 2.415026 1.193934 3.768902 2.405744 3.374388 6.729334 6.899528 6.143392 5.574271 5.239858 4.374786 8.027039 6.147442 4.912306 2.935263 5.187505 2.580543 6.107814 5.041092 2.529678 6.649581 1.547001 1.496553 0.000000 3.322857 7.581375 8.298830 7.793762 6.909719 5.839712 6.302204 1.121229 2.174629 2.862849 2.157468 2.692072 4.144755 2.163873 2.694156 3.800910 4.806047 5.142977 6.206559 2.721035 6.534588 4.445911 5.262339 7.184917 5.583210 6.873891 0.000000 4.689922 8.019751 8.754652 7.621820 7.355122 6.228503 6.634391 2.178516 1.109318 2.170895 2.776075 4.111519 5.076015 2.770613 3.508193 2.669773 5.556803 5.888504 6.715861 5.083604 7.063922 5.264912 6.047474 7.571395 6.023176 7.019667 3.095668 0.000000 5.002199 9.133920 9.745060 8.618652 8.450319 6.737102 6.974774 2.156407 1.112508 2.158668 3.464885 4.621231 5.890241 2.647296 2.936859 3.459281 6.411057 6.816240 7.720366 5.124985 8.129548 5.923019 6.877901 8.559806 6.733573 7.954220 2.521818 1.756248 0.000000 4.685097 9.622988 9.090268 7.361381 8.442783 5.383516 5.359327 3.530025 2.142970 1.127182 4.257331 5.335082 6.289897 4.628472 2.146582 2.149691 6.281763 7.426282 7.466470 6.047007 8.525879 5.414192 7.913957 7.915192 5.744101 6.945644 3.752800 2.543257 2.306183 0.000000 3.275801 5.574376 6.619779 6.127912 4.910579 5.215572 5.988903 2.198312 2.668219 3.266965 1.092302 2.122472 2.678595 3.017300 4.090307 2.932780 3.303486 3.444801 4.401531 3.511760 4.580337 3.483877 3.858074 5.481605 4.519284 5.312998 3.069465 2.491717 3.699896 4.206798 0.000000 5.492314 7.302122 9.402027 9.038483 7.337516 7.809859 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7.692579 5.198977 6.181632 7.181756 1.509096 2.570078 3.253056 0.000000 2.685571 4.952274 6.260022 6.705473 4.317773 5.352897 6.410916 2.576990 3.778519 4.170484 1.376314 0.000000 2.892491 3.695215 4.901359 5.774169 2.827794 5.008422 6.161488 3.922411 4.962011 5.221516 2.482078 1.495537 0.000000 5.645919 7.014901 9.582085 10.116673 7.305382 8.478866 9.407192 1.564956 2.543341 3.996736 2.488082 3.475194 4.688384 0.000000 3.798759 8.927834 9.223002 8.445891 8.008038 5.983768 6.476672 3.111690 2.584113 1.547718 3.744633 4.256117 5.426104 4.527846 0.000000 3.689216 7.633562 8.107912 7.701522 6.840034 5.709335 6.372668 3.402414 2.595676 1.547961 3.284288 4.040567 4.682526 4.777343 2.556848 0.000000 2.391166 4.146201 3.719935 4.299620 2.407732 3.751755 4.925860 5.009892 5.866110 5.758818 3.637068 2.589916 1.475327 5.998257 5.777045 4.985538 0.000000 4.286160 2.439529 5.040983 6.536229 2.458403 6.213457 7.384399 4.566942 5.636658 6.148066 3.137857 2.514785 1.408694 4.936934 6.568404 5.592794 2.480638 0.000000 3.664931 3.584416 2.399650 3.756952 1.354987 4.185942 5.317235 6.317955 7.160807 7.064287 4.876388 3.876569 2.503760 7.185183 7.157382 6.145481 1.425299 2.850999 0.000000 2.831944 5.947703 6.764274 6.894160 5.122487 5.351101 6.306068 3.104887 4.424915 4.732570 2.549735 1.523121 2.578404 3.931705 4.322033 4.914635 3.253530 3.619520 4.529060 0.000000 5.140474 1.257504 4.136589 6.181167 1.433829 6.494331 7.658339 6.023475 7.008964 7.411024 4.564215 3.888556 2.522928 6.382832 7.846212 6.657863 2.892512 1.481250 2.474629 4.872443 0.000000 1.362381 5.564774 4.187988 3.739141 3.679196 2.433532 3.588220 5.167802 5.817585 5.359653 4.030279 3.077605 2.575211 6.414925 5.114962 4.576756 1.437675 3.819964 2.430463 3.403214 4.317199 0.000000 5.366504 2.828543 6.460693 8.038227 3.786446 7.579741 8.738305 4.352840 5.483035 6.345706 3.191922 3.026087 2.587429 4.237850 6.920941 6.034016 3.907668 1.503500 4.346698 4.091823 2.489404 5.151754 0.000000 4.293677 4.704423 1.257736 2.452032 2.396073 3.751856 4.728696 7.585639 8.324442 8.015764 6.192979 5.178658 3.918035 8.566956 7.988427 6.988580 2.595107 4.338389 1.493001 5.652660 3.771613 2.931615 5.827757 0.000000 2.431564 6.356349 3.707224 2.426843 4.186754 1.350585 2.496660 6.544900 7.077172 6.421579 5.446606 4.511923 3.891333 7.836686 6.073256 5.517084 2.517620 4.990878 2.835492 4.698294 5.167707 1.437807 6.413206 2.538971 0.000000 3.830282 6.107859 2.434032 1.249662 3.796241 2.393092 3.248205 7.726145 8.324905 7.757574 6.483076 5.485733 4.524924 8.905805 7.523798 6.740852 3.050591 5.313494 2.597910 5.756886 5.061798 2.597915 6.812028 1.537727 1.499532 0.000000 4.056883 7.432712 8.859034 8.829447 7.027894 6.836748 7.645576 1.105851 2.182724 2.908462 2.153743 2.717973 4.200180 2.169010 2.760700 3.826590 5.139989 5.037263 6.516782 2.667371 6.494635 5.109117 4.965052 7.702969 6.435985 7.701069 0.000000 5.352159 7.585801 9.520922 9.724301 7.569455 7.923516 8.734330 2.187210 1.109833 2.187393 2.816276 4.159746 5.123025 2.766693 3.527808 2.733242 6.091941 5.576904 7.269372 5.085787 6.868568 6.206235 5.297913 8.471520 7.463836 8.602707 3.092693 0.000000 5.687160 8.783769 10.496159 10.420423 8.625451 8.316295 9.020073 2.152244 1.108541 2.174648 3.478789 4.638430 5.923806 2.663195 2.903362 3.506195 6.867419 6.569429 8.188759 5.058264 7.979933 6.783721 6.278322 9.360374 8.035504 9.326365 2.486788 1.772822 0.000000 5.239625 9.328531 10.150248 9.626682 8.745513 7.368824 7.886181 3.545731 2.138435 1.110080 4.270289 5.263715 6.291638 4.661173 2.151733 2.147330 6.810827 7.163228 8.083479 5.815193 8.403679 6.369101 7.288099 8.992469 7.348731 8.684259 3.794894 2.525284 2.340001 0.000000 3.933117 5.068978 7.158390 7.806791 5.012362 6.508197 7.531745 2.216098 2.797730 3.474935 1.101651 2.131236 2.655497 2.923793 4.324901 3.172722 3.794136 2.981360 4.851052 3.534295 4.276329 4.339217 2.954439 6.182376 5.694041 6.599365 3.106214 2.606073 3.792954 4.374822 0.000000 6.139625 6.708876 9.655701 10.399646 7.263789 8.926726 9.895727 2.219013 2.820464 4.323309 2.759491 3.891422 4.859970 1.105691 5.158853 4.893192 6.224099 4.862529 7.294811 4.662341 6.220767 6.780420 3.981240 8.713217 8.199306 9.174129 3.101521 2.586252 3.044205 4.895799 2.763795 0.000000 6.386364 8.109744 10.617667 11.012641 8.389242 9.212479 10.071357 2.198635 2.743477 4.202808 3.450898 4.427958 5.725694 1.104831 4.644014 5.256914 6.984802 6.034073 8.218652 4.670855 7.484420 7.280937 5.317122 9.571246 8.678798 9.823420 2.505324 3.072237 2.392549 4.670955 3.911535 1.785409 0.000000 5.761015 6.651321 9.367351 10.050165 7.026599 8.564474 9.534139 2.224654 3.522165 4.863293 2.756710 3.353298 4.501379 1.104767 5.186727 5.555287 5.865144 4.638389 6.987180 3.586524 6.062438 6.410801 3.844647 8.397496 7.840653 8.828228 2.518774 3.801558 3.677357 5.626570 3.326145 1.791983 1.787938 0.000000 4.041427 9.609624 9.427909 8.341742 8.498323 5.756018 6.067836 4.186391 3.537688 2.197344 4.669780 5.069785 6.092831 5.622628 1.105899 2.819561 6.212417 7.304841 7.536012 5.109624 8.488628 5.339245 7.798555 8.192451 6.073189 7.542235 3.843334 4.364019 3.834885 2.463791 5.164977 6.210465 5.726448 6.285118 0.000000 4.650509 9.610594 10.124772 9.369742 8.808865 6.873419 7.328842 3.269053 2.790708 2.208279 4.247275 4.798293 6.115287 4.447379 1.105636 3.527243 6.591266 7.206952 8.001617 4.643296 8.559445 5.988218 7.402679 8.885150 6.980826 8.441668 2.714356 3.837152 2.687033 2.534198 4.930578 5.199937 4.315075 5.090133 1.782821 0.000000 2.863859 8.207624 8.358324 7.620888 7.172714 5.208408 5.794940 2.893127 2.927942 2.206412 3.233156 3.427595 4.590024 4.382254 1.108807 2.819996 4.879233 5.818642 6.281337 3.327096 7.078023 4.204946 6.292158 7.113048 5.215313 6.666627 2.375867 3.879811 3.432442 3.090521 3.978305 5.094691 4.679574 4.838465 1.792713 1.787292 0.000000 2.747640 6.698467 7.074287 6.789207 5.782453 4.925607 5.725060 3.186625 2.912483 2.206834 2.636216 3.133045 3.634938 4.612440 2.848665 1.106091 3.879718 4.623104 5.058303 4.089533 5.661930 3.532727 5.229401 5.940621 4.566882 5.764076 3.579120 3.110298 3.949437 3.087366 2.584540 4.772787 5.275253 5.211172 3.224871 3.859983 2.662830 0.000000 4.530396 7.518502 8.373182 8.224996 6.973982 6.480085 7.181569 3.773492 2.829152 2.203425 3.589917 4.522862 5.009409 4.916617 3.523218 1.105441 5.421250 5.683836 6.449693 5.610970 6.672271 5.227384 5.988206 7.342094 6.169273 7.252825 4.439755 2.511584 3.730008 2.497467 3.142890 4.783333 5.419840 5.765929 3.818680 4.382853 3.850361 1.788472 0.000000 3.882491 8.365169 8.270082 7.519137 7.343908 5.408821 5.901333 4.399107 3.549086 2.196455 4.278332 4.851591 5.388271 5.824617 2.792053 1.106887 5.421355 6.390707 6.516004 5.592330 7.346496 4.761695 6.983306 7.151196 5.450237 6.692308 4.666345 3.747789 4.328373 2.479328 4.208354 5.986968 6.244750 6.587906 2.600802 3.816099 3.141717 1.792378 1.783093 0.000000 2.672192 6.943539 7.394044 7.122894 5.982090 5.198674 6.019042 2.996759 4.095088 4.182250 2.851123 2.193196 3.396456 4.056002 3.480268 4.560012 3.867064 4.566292 5.226461 1.103817 5.829328 3.616518 5.039506 6.211976 4.814024 6.059506 2.267718 4.935491 4.625513 5.217517 3.900402 4.909430 4.602805 3.911015 4.220722 3.727439 2.455505 3.882568 5.403392 5.127532 0.000000 3.937115 6.163581 7.525431 7.862398 5.685134 6.424109 7.366565 3.200357 4.684228 5.279200 2.926050 2.167531 3.229410 3.592921 4.912458 5.664834 4.130363 3.942387 5.293641 1.107114 5.231071 4.461053 4.053065 6.489630 5.746990 6.722278 2.722783 5.332949 5.150665 6.312266 3.921898 4.396247 4.259083 2.987048 5.804663 5.024770 4.018746 4.928834 6.286081 6.434578 1.778851 0.000000 2.798659 5.830335 6.087380 6.176436 4.721328 4.859447 5.819544 4.184773 5.453165 5.608268 3.457937 2.193703 2.654936 4.997989 5.091999 5.615412 2.918685 3.711170 4.035460 1.102847 4.716228 3.039925 4.446842 5.008906 4.160459 5.089724 3.743976 6.089039 6.124438 6.700812 4.323111 5.681477 5.754809 4.569898 5.738035 5.476738 4.020594 4.692542 6.341300 6.173780 1.785281 1.775239 0.000000 5.684435 2.520684 2.297250 4.886637 1.035069 6.063245 7.128829 7.715331 8.607293 8.712603 6.220026 5.351540 3.862714 8.297075 8.994950 7.747838 3.337244 3.393148 2.055987 6.112186 2.112845 4.483478 4.593404 2.500590 4.738939 4.030278 8.062738 8.529896 9.636006 9.702369 5.982349 8.211837 9.387302 7.998156 9.443673 9.816977 8.162180 6.704741 7.837084 8.198802 6.973197 6.651774 5.639302 0.000000 5.858396 3.000500 6.879704 8.505567 4.224864 8.058630 9.206077 4.536804 5.415826 6.313603 3.436773 3.636583 3.218260 4.358891 7.117770 5.909901 4.471216 2.155857 4.851581 4.896571 2.892702 5.671461 1.108296 6.296050 6.908317 7.293477 5.338584 5.010241 6.225598 7.156427 2.853923 3.834597 5.414753 4.187538 7.977827 7.638276 6.630209 5.221408 5.662546 6.881143 5.739634 4.921968 5.352046 4.958834 0.000000 6.236664 2.536824 6.651618 8.499674 3.964440 8.299655 9.468283 5.319796 6.515443 7.426591 4.236385 3.936729 3.384285 5.026736 7.951834 7.136218 4.564606 2.146074 4.759258 4.786004 2.601091 5.896754 1.105085 6.182343 7.076328 7.309954 5.862892 6.330627 7.253211 8.370260 4.054508 4.763252 6.057167 4.468125 8.840890 8.389673 7.281217 6.313733 7.084439 8.075903 5.809105 4.600983 4.996386 4.605303 1.756031 0.000000 5.233715 3.894736 7.185452 8.484430 4.601109 7.699973 8.825211 3.545293 4.814060 5.821206 2.637774 2.622707 2.761869 3.264310 6.320718 5.771452 4.216069 2.177947 4.935182 3.518444 3.435276 5.280426 1.098200 6.424867 6.641527 7.239793 4.101674 4.749013 5.496928 6.759762 2.675050 3.150114 4.320082 2.766566 7.277676 6.671512 5.716580 5.045077 5.817191 6.774892 4.405757 3.288964 4.072272 5.484388 1.789442 1.808090 0.000000 0.994346 7.321602 6.065651 4.901431 5.632590 2.456155 3.190775 4.773280 5.086602 4.237234 4.154481 3.584408 3.878637 6.252870 3.597565 3.715679 3.275942 5.264041 4.429615 3.583156 6.077292 2.010022 6.332312 4.818343 2.559894 4.055649 4.480098 5.709794 5.906242 5.137682 4.661717 6.789049 6.886122 6.458210 3.573957 4.478476 2.764960 2.970960 4.662035 3.638748 3.160724 4.665777 3.549545 6.472718 6.778624 7.222154 6.167686 0.000000 0.2599741 0.1542741 0.1061397 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= 293 293 293 293 294 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 17258 LenP2D= 53501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.23D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 291 292 292 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1199.77772976150 -1199.59874459842 0.178985163084 -1199.72719631829 -0.128451719874 -1193.34539724901 6.381799069279 -1200.29468553611 -6.949288287097 -1199.92054835432 0.374137181794 -1200.31231676884 -0.391768414522 -1200.44637097428 -0.134054205438 -1200.45925979154 -0.012888817264 -1200.46197661133 -0.002716819786 -1200.46260630521 -0.000629693884 -1200.46281985309 -0.000213547878 -1200.46289658291 -0.000076729825 -1200.46291803441 -0.000021451494 -1200.46292674519 -0.000008710777 -1200.46315008015 -0.000223334963 -1200.46315602759 -0.000005947437 -1200.46315339687 0.000002630712 -1200.46315632266 -0.000002925787 -1200.46315646987 -0.000000147211 -1200.46315647810 -0.000000008230 -1200.46315647851 -0.000000000406 -1200.46315647861 -0.000000000103 -1200.46315647870 -0.000000000092 -1200.46315647864 0.000000000064 -1200.46315648 25 1.196254900665e+03 -7.638718732186e+03 2.809434309335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41227228e+00 1.31468615e+00 5.11441667e-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 8 8 8 8 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 0.022406264 0.035338863 0.013433824 -0.013078571 -0.084376807 -0.007482919 -0.083408987 -0.017784610 0.010608970 -0.049355549 0.047646574 -0.053256418 0.009608343 0.002497145 0.003451898 -0.004613304 -0.128467413 0.003974972 0.013776969 0.130536166 -0.001030419 0.001075043 0.004323737 0.004893089 0.012191272 0.001089858 -0.003155765 0.003456047 0.007682141 -0.007995952 0.013696608 0.004151215 -0.008819938 -0.006891991 -0.015160028 0.003911621 0.001028177 0.027412631 -0.000450965 0.007150522 -0.004060795 0.003038271 0.010794096 0.007514242 -0.000412840 0.004156436 0.001356278 -0.012026678 -0.002287727 -0.017737716 -0.003651978 -0.004169930 -0.025907964 -0.002891346 -0.011093630 0.015658755 -0.003413315 0.009000206 0.001909900 0.010583641 -0.009436027 0.079055290 0.003157062 -0.016434611 0.009656516 -0.002806037 0.012952395 -0.009119987 -0.003049682 0.084464837 0.003716016 -0.008345173 -0.008272278 -0.008496607 -0.003060621 0.039229087 -0.037211852 0.045234534 0.000676535 -0.003613763 -0.007056151 -0.001205453 -0.000798758 -0.000047366 -0.002044067 -0.000979541 0.001602966 -0.006407286 -0.006066582 0.005764726 -0.004205839 -0.002478898 -0.004221791 -0.001404926 -0.001576387 -0.005970371 0.005003108 0.003285148 0.000728168 -0.001583675 -0.003813840 0.003887079 -0.004220256 0.004659830 -0.000487792 0.000382993 -0.001009641 0.003694949 0.005552595 -0.000060991 0.004812508 -0.004524827 -0.005414507 0.003483865 -0.000006355 -0.000926775 -0.002136372 -0.005525447 0.008309341 0.001164444 0.000527073 -0.000002969 0.000257785 -0.001141390 -0.003193530 0.001036450 -0.003883088 0.001238282 0.002672145 0.005939018 0.000594829 0.001801526 -0.003870349 0.000408516 0.000954064 -0.001128837 -0.001632113 0.002462475 -0.000295294 0.003122280 0.001346028 -0.012577929 -0.021271478 0.003812827 0.130536166 0.023927352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1200.51315110758 -1200.51320945154 -0.000058343959 -1200.51316359860 0.000045852940 -1200.51320976066 -0.000046162061 -1200.51320822724 0.000001533424 -1200.51344207508 -0.000233847841 -1200.51345338343 -0.000011308348 -1200.51330974234 0.000143641093 -1200.51344435649 -0.000134614157 -1200.51343089393 0.000013462563 -1200.51345668718 -0.000025793247 -1200.51345761357 -0.000000926390 -1200.51345761420 -0.000000000627 -1200.51345761427 -0.000000000077 -1200.51345761440 -0.000000000130 -1200.51345761436 0.000000000044 -1200.51345761 16 1.194759582614e+03 -7.482617118127e+03 2.732612863094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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0.232688 0.218768 0.243364 0.259289 0.227076 0.403798 0.269139 0.280241 0.255357 0.410959 1.00000 1.12969141e+00 1.48395726e+00 8.27520076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8714 3.7718 2.1033 5.1861 -132.0930 -131.6508 -143.8302 -4.5751 -3.0960 -0.0697 3.7650 4.2072 -7.9722 -4.5751 -3.0960 -0.0697 148.1320 108.6150 -21.1727 8.9632 -10.9624 -11.3651 -9.7252 10.1002 14.7656 -1.5688 -7979.6502 -4473.7718 -831.0602 118.1298 259.6309 -177.7669 -161.1601 245.6002 -76.1719 -1952.8138 -1381.9872 -859.0163 -45.2511 39.0975 -33.0770 0 -1200.5134576 9.564E-9 2.422E-5 2.7991718,3.1279805,-5.9271524,-3.4014605,-2.3018309,-0.0517945 C01 [X(C19H22N3O4)] 1.0094245 1.5347938 0.7244818 @ -0.000020454 -0.000004446 -0.000021901 -0.000000052 0.000013637 0.000011906 0.000036261 0.000021986 0.000024070 0.000004326 -0.000008228 0.000005564 -0.000006904 0.000003537 0.000005015 0.000015908 0.000000819 0.000010325 -0.000003061 0.000004000 0.000005401 0.000055213 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-0.000009747 -0.000000755 0.000005231 -0.000011899 0.000002734 0.000004201 -0.000007112 0.000003828 -0.000008580 -0.000002792 -0.000002413 0.000009201 -0.000010507 -0.000006011 -0.000003965 -0.000004119 -0.000006315 0.000003058 -0.000001665 0.000033825 -0.000009734 -0.000012061 0.000019493 -0.000009308 0.000034922 0.000001941 -0.000026801 0.000005381 0.000001474 -0.000002153 0.000012217 -0.000008424 -0.000019399 -0.000021359 -0.000003206 -0.000014043 -0.000012975 -0.000009728 -0.000000349 -0.000020436 0.000002707 -0.000012039 0.000016431 334.2209999999998 AuxInfo=1/0/N:15,16,14,20,23,9,11,10,8,12,18,13,17,19,25,22,24,26,21,7,5,6,1,3,4,2/E:(1,2)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1,25.1,26.1/rA:48OO1O1O1NN2N1CCCC3C3C3CCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s8;s11;s12;s8;s10;s10;s13;s13;s5s17;s12;s2s5s18;s1s17;s18;s3s19;s6s22;s4s24s25;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s5;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000198780 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H22N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2209999999998 1 1 AuxInfo=1/0/N:15,16,14,20,23,9,11,10,8,12,18,13,17,19,25,22,24,26,21,7,5,6,1,3,4,2/E:(1,2)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1,25.1,26.1/rA:48OO1O1O1NN2N1CCCC3C3C3CCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s8;s11;s12;s8;s10;s10;s13;s13;s5s17;s12;s2s5s18;s1s17;s18;s3s19;s6s22;s4s24s25;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s5;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28711.inp" -scrdir="/scratch/" chk=000198780-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 000198780 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000482 0.000078 0.087703 0.024473 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.012703e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2354.7311776604 304 712 304 94 94 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 48 48 48 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 0 334.2209999999998 AuxInfo=1/0/N:15,16,14,20,23,9,11,10,8,12,18,13,17,19,25,22,24,26,21,7,5,6,1,3,4,2/E:(1,2)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1,25.1,26.1/rA:48OO1O1O1NN2N1CCCC3C3C3CCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s8;s11;s12;s8;s10;s10;s13;s13;s5s17;s12;s2s5s18;s1s17;s18;s3s19;s6s22;s4s24s25;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s5;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.385075 0.000000 5.549553 4.794442 0.000000 4.857786 7.150745 2.859684 0.000000 4.789245 2.323723 2.711700 4.841382 0.000000 2.835953 7.693087 4.810517 2.751283 5.536247 0.000000 3.795641 8.847356 5.669405 3.187404 6.661710 1.174812 0.000000 4.254815 6.875535 8.691365 8.896367 6.690109 7.071629 7.951117 0.000000 4.798054 7.847757 9.447100 9.430819 7.605824 7.433866 8.197620 1.560642 0.000000 4.228337 8.379036 9.187113 8.751439 7.737155 6.543550 7.161603 2.672687 1.557977 0.000000 3.419486 5.475843 7.255057 7.692579 5.198977 6.181632 7.181757 1.509096 2.570078 3.253055 0.000000 2.685571 4.952275 6.260021 6.705473 4.317773 5.352897 6.410916 2.576990 3.778520 4.170484 1.376315 0.000000 2.892491 3.695216 4.901358 5.774169 2.827794 5.008422 6.161488 3.922411 4.962011 5.221516 2.482078 1.495537 0.000000 5.645919 7.014901 9.582085 10.116674 7.305382 8.478867 9.407193 1.564956 2.543341 3.996737 2.488082 3.475194 4.688384 0.000000 3.798759 8.927835 9.223002 8.445891 8.008038 5.983769 6.476673 3.111690 2.584112 1.547718 3.744633 4.256116 5.426103 4.527846 0.000000 3.689217 7.633563 8.107911 7.701521 6.840033 5.709336 6.372668 3.402414 2.595676 1.547961 3.284288 4.040566 4.682525 4.777343 2.556848 0.000000 2.391166 4.146202 3.719935 4.299620 2.407733 3.751755 4.925861 5.009891 5.866110 5.758817 3.637068 2.589916 1.475326 5.998257 5.777044 4.985538 0.000000 4.286160 2.439530 5.040983 6.536229 2.458403 6.213457 7.384399 4.566941 5.636658 6.148066 3.137857 2.514784 1.408695 4.936933 6.568403 5.592793 2.480638 0.000000 3.664931 3.584416 2.399650 3.756953 1.354987 4.185943 5.317235 6.317954 7.160807 7.064287 4.876388 3.876569 2.503760 7.185183 7.157382 6.145480 1.425299 2.850999 0.000000 2.831945 5.947703 6.764273 6.894160 5.122487 5.351102 6.306069 3.104887 4.424916 4.732570 2.549735 1.523122 2.578404 3.931706 4.322033 4.914635 3.253529 3.619519 4.529060 0.000000 5.140474 1.257504 4.136590 6.181168 1.433829 6.494331 7.658340 6.023475 7.008965 7.411025 4.564216 3.888556 2.522929 6.382832 7.846212 6.657863 2.892512 1.481250 2.474629 4.872443 0.000000 1.362380 5.564775 4.187988 3.739141 3.679196 2.433532 3.588220 5.167802 5.817585 5.359652 4.030279 3.077604 2.575211 6.414924 5.114961 4.576755 1.437675 3.819964 2.430464 3.403214 4.317200 0.000000 5.366504 2.828543 6.460692 8.038226 3.786445 7.579741 8.738306 4.352839 5.483036 6.345706 3.191922 3.026087 2.587429 4.237850 6.920941 6.034016 3.907667 1.503500 4.346698 4.091823 2.489403 5.151753 0.000000 4.293677 4.704424 1.257736 2.452032 2.396074 3.751855 4.728696 7.585639 8.324443 8.015764 6.192979 5.178658 3.918035 8.566956 7.988427 6.988580 2.595108 4.338389 1.493001 5.652659 3.771614 2.931615 5.827757 0.000000 2.431564 6.356348 3.707224 2.426844 4.186754 1.350586 2.496661 6.544899 7.077172 6.421579 5.446605 4.511922 3.891332 7.836685 6.073256 5.517084 2.517619 4.990877 2.835491 4.698293 5.167707 1.437806 6.413205 2.538970 0.000000 3.830282 6.107859 2.434032 1.249663 3.796241 2.393093 3.248205 7.726145 8.324906 7.757574 6.483076 5.485733 4.524924 8.905805 7.523798 6.740852 3.050591 5.313494 2.597910 5.756886 5.061798 2.597916 6.812027 1.537726 1.499532 0.000000 4.056884 7.432713 8.859034 8.829447 7.027894 6.836748 7.645577 1.105851 2.182723 2.908463 2.153742 2.717973 4.200180 2.169010 2.760700 3.826590 5.139989 5.037263 6.516783 2.667372 6.494635 5.109117 4.965052 7.702969 6.435985 7.701069 0.000000 5.352159 7.585802 9.520921 9.724301 7.569455 7.923517 8.734331 2.187210 1.109834 2.187393 2.816276 4.159746 5.123025 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8.926726 9.895728 2.219013 2.820464 4.323308 2.759491 3.891423 4.859971 1.105691 5.158852 4.893192 6.224099 4.862529 7.294812 4.662342 6.220767 6.780420 3.981240 8.713217 8.199306 9.174129 3.101520 2.586251 3.044205 4.895799 2.763795 0.000000 6.386365 8.109744 10.617667 11.012641 8.389242 9.212479 10.071358 2.198636 2.743477 4.202808 3.450898 4.427959 5.725694 1.104832 4.644014 5.256914 6.984802 6.034073 8.218653 4.670855 7.484420 7.280937 5.317122 9.571246 8.678798 9.823420 2.505324 3.072237 2.392549 4.670955 3.911536 1.785409 0.000000 5.761015 6.651322 9.367351 10.050166 7.026599 8.564475 9.534140 2.224654 3.522165 4.863294 2.756711 3.353299 4.501380 1.104767 5.186727 5.555287 5.865144 4.638390 6.987180 3.586524 6.062439 6.410801 3.844648 8.397497 7.840653 8.828229 2.518774 3.801558 3.677357 5.626571 3.326146 1.791984 1.787938 0.000000 4.041428 9.609625 9.427909 8.341742 8.498323 5.756019 6.067836 4.186392 3.537687 2.197344 4.669780 5.069785 6.092830 5.622629 1.105899 2.819561 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4.089533 5.661930 3.532727 5.229401 5.940621 4.566882 5.764077 3.579121 3.110298 3.949438 3.087366 2.584539 4.772787 5.275253 5.211173 3.224871 3.859984 2.662830 0.000000 4.530396 7.518503 8.373182 8.224996 6.973983 6.480086 7.181569 3.773491 2.829152 2.203424 3.589916 4.522862 5.009409 4.916617 3.523218 1.105441 5.421250 5.683835 6.449693 5.610970 6.672272 5.227383 5.988206 7.342095 6.169273 7.252826 4.439754 2.511583 3.730008 2.497466 3.142890 4.783332 5.419840 5.765930 3.818680 4.382853 3.850361 1.788472 0.000000 3.882491 8.365170 8.270082 7.519138 7.343908 5.408822 5.901333 4.399107 3.549086 2.196454 4.278331 4.851591 5.388271 5.824617 2.792052 1.106887 5.421355 6.390707 6.516005 5.592330 7.346497 4.761695 6.983306 7.151196 5.450237 6.692309 4.666344 3.747789 4.328373 2.479328 4.208354 5.986967 6.244750 6.587906 2.600801 3.816099 3.141716 1.792378 1.783093 0.000000 2.672192 6.943539 7.394044 7.122895 5.982090 5.198675 6.019042 2.996758 4.095087 4.182250 2.851122 2.193196 3.396456 4.056002 3.480267 4.560012 3.867064 4.566291 5.226461 1.103817 5.829328 3.616518 5.039506 6.211976 4.814024 6.059506 2.267718 4.935491 4.625513 5.217516 3.900402 4.909430 4.602805 3.911015 4.220722 3.727438 2.455504 3.882568 5.403392 5.127531 0.000000 3.937116 6.163582 7.525432 7.862398 5.685134 6.424109 7.366566 3.200357 4.684228 5.279200 2.926050 2.167532 3.229411 3.592921 4.912458 5.664834 4.130363 3.942388 5.293641 1.107115 5.231071 4.461053 4.053066 6.489630 5.746990 6.722279 2.722783 5.332949 5.150665 6.312267 3.921898 4.396247 4.259083 2.987049 5.804663 5.024770 4.018747 4.928835 6.286082 6.434578 1.778852 0.000000 2.798659 5.830335 6.087380 6.176437 4.721328 4.859448 5.819545 4.184772 5.453165 5.608267 3.457936 2.193703 2.654936 4.997989 5.091999 5.615411 2.918686 3.711170 4.035460 1.102846 4.716228 3.039925 4.446841 5.008906 4.160458 5.089724 3.743976 6.089038 6.124437 6.700812 4.323110 5.681477 5.754808 4.569898 5.738035 5.476737 4.020594 4.692542 6.341300 6.173779 1.785281 1.775239 0.000000 5.684435 2.520684 2.297251 4.886638 1.035069 6.063245 7.128829 7.715330 8.607293 8.712602 6.220025 5.351540 3.862714 8.297075 8.994950 7.747838 3.337244 3.393147 2.055986 6.112185 2.112845 4.483478 4.593404 2.500590 4.738938 4.030278 8.062738 8.529895 9.636006 9.702368 5.982348 8.211837 9.387302 7.998156 9.443673 9.816977 8.162180 6.704741 7.837084 8.198802 6.973197 6.651774 5.639302 0.000000 5.858397 3.000500 6.879705 8.505568 4.224864 8.058631 9.206078 4.536803 5.415827 6.313603 3.436773 3.636583 3.218261 4.358891 7.117770 5.909901 4.471217 2.155857 4.851582 4.896571 2.892702 5.671462 1.108297 6.296051 6.908317 7.293477 5.338584 5.010241 6.225598 7.156427 2.853924 3.834597 5.414753 4.187539 7.977827 7.638276 6.630209 5.221408 5.662546 6.881143 5.739634 4.921968 5.352046 4.958834 0.000000 6.236664 2.536825 6.651619 8.499675 3.964440 8.299656 9.468284 5.319796 6.515443 7.426591 4.236385 3.936729 3.384286 5.026735 7.951834 7.136218 4.564606 2.146075 4.759259 4.786004 2.601092 5.896755 1.105085 6.182344 7.076328 7.309954 5.862892 6.330627 7.253211 8.370260 4.054508 4.763252 6.057167 4.468125 8.840890 8.389673 7.281218 6.313733 7.084439 8.075903 5.809106 4.600983 4.996386 4.605303 1.756031 0.000000 5.233716 3.894736 7.185452 8.484430 4.601108 7.699973 8.825212 3.545293 4.814061 5.821207 2.637774 2.622707 2.761869 3.264310 6.320717 5.771452 4.216069 2.177946 4.935182 3.518444 3.435276 5.280426 1.098200 6.424867 6.641527 7.239793 4.101674 4.749013 5.496928 6.759762 2.675050 3.150114 4.320082 2.766567 7.277676 6.671512 5.716580 5.045077 5.817191 6.774892 4.405757 3.288964 4.072272 5.484388 1.789442 1.808090 0.000000 0.994346 7.321602 6.065651 4.901431 5.632590 2.456155 3.190775 4.773280 5.086602 4.237234 4.154481 3.584408 3.878636 6.252870 3.597565 3.715679 3.275942 5.264040 4.429616 3.583157 6.077292 2.010022 6.332312 4.818343 2.559894 4.055649 4.480099 5.709794 5.906242 5.137682 4.661717 6.789049 6.886122 6.458210 3.573957 4.478476 2.764960 2.970961 4.662036 3.638748 3.160724 4.665777 3.549545 6.472718 6.778624 7.222154 6.167686 0.000000 C19H22N3O4(1+) 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 0 334.2209999999998 AuxInfo=1/0/N:15,16,14,20,23,9,11,10,8,12,18,13,17,19,25,22,24,26,21,7,5,6,1,3,4,2/E:(1,2)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1,25.1,26.1/rA:48OO1O1O1NN2N1CCCC3C3C3CCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s9;s8;s11;s12;s8;s10;s10;s13;s13;s5s17;s12;s2s5s18;s1s17;s18;s3s19;s6s22;s4s24s25;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s5;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2599741 0.1542741 0.1061397 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= 20100 NPrTT= 102990 LenC2= 17258 LenP2D= 53501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.23D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 291 291 292 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1199.79413535490 -1199.20576134588 0.588374009023 -1199.80677992181 -0.601018575926 -1192.10721445168 7.699565470127 -1196.99093123898 -4.883716787298 -1200.38687672334 -3.395945484358 -1199.38194476835 1.004931954988 -1200.18711487146 -0.805170103109 -1200.47974652039 -0.292631648928 -1200.48157943905 -0.001832918666 -1200.44209611428 0.039483324768 -1200.48611517522 -0.044019060932 -1200.51225344326 -0.026138268044 -1200.51296596964 -0.000712526376 -1200.51309042973 -0.000124460091 -1200.51313604421 -0.000045614482 -1200.51314336370 -0.000007319493 -1200.51315043552 -0.000007071813 -1200.51315120402 -0.000000768503 -1200.51328862617 -0.000137422149 -1200.51330237133 -0.000013745162 -1200.51286857269 0.000433798643 -1200.51326702406 -0.000398451372 -1200.51330596042 -0.000038936360 -1200.51330867204 -0.000002711620 -1200.51330867937 -0.000000007335 -1200.51330868008 -0.000000000704 -1200.51330868056 -0.000000000483 -1200.51330868062 -0.000000000060 -1200.51330868060 0.000000000017 -1200.51330868 30 1.194760460965e+03 -7.482618281952e+03 2.732613334646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 5.71D+04 2.36D+02. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.22D+04 1.26D+01. 144 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 3.45D+01 6.11D-01. 144 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 2.56D-02 2.00D-02. 88 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 5.20D-06 1.73D-04. 18 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 8.34D-10 2.20D-06. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.18D-13 3.46D-08. 2 vectors produced by pass 7 Test12= 1.97D-14 1.00D-09 XBig12= 8.25D-16 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-13 Solved reduced A of dimension 686 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 347.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.845 -47.831 378.611 -22.896 -16.604 152.645 3085.888 -381.9371279 .392 -269.704 -89.390 298.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11714.200S Fri Nov 3 09:52:07 2017 -19.01105 -18.94694 -18.94505 -18.88978 -14.33432 -14.30861 -14.22571 -10.20818 -10.18097 -10.17508 -10.16731 -10.15799 -10.15473 -10.12006 -10.09662 -10.08750 -10.05418 -10.03598 -10.01913 -10.01835 -10.01632 -10.00148 -9.99333 -9.99099 -9.98356 -9.98104 -1.23463 -1.19875 -1.15429 -1.13242 -1.11072 -1.05035 -1.00029 -0.94519 -0.90814 -0.86594 -0.84497 -0.83398 -0.82322 -0.80118 -0.78554 -0.75437 -0.74496 -0.72999 -0.72905 -0.71371 -0.71047 -0.70490 -0.67465 -0.65864 -0.63755 -0.63259 -0.62008 -0.60257 -0.59735 -0.59175 -0.58885 -0.58559 -0.57447 -0.55875 -0.55385 -0.54862 -0.54532 -0.53252 -0.52542 -0.52223 -0.51025 -0.50527 -0.50302 -0.49247 -0.49027 -0.48624 -0.47905 -0.47554 -0.46703 -0.46193 -0.46081 -0.45868 -0.45180 -0.44009 -0.43972 -0.43004 -0.41922 -0.41572 -0.41467 -0.41078 -0.40036 -0.38386 -0.38129 -0.37669 -0.37508 -0.36244 -0.35847 -0.33332 -0.32245 -0.30962 -0.28895 -0.23591 -0.19447 -0.18680 -0.15751 -0.14843 -0.11624 -0.08984 -0.06835 -0.05652 -0.04583 -0.03612 -0.02886 -0.02294 -0.01811 -0.01512 -0.01272 -0.00016 0.00316 0.00542 0.01361 0.02024 0.02113 0.02692 0.03187 0.03821 0.04008 0.04282 0.04602 0.04732 0.05009 0.05454 0.06056 0.06258 0.06562 0.07061 0.07541 0.08137 0.08410 0.08765 0.09430 0.09532 0.09828 0.10485 0.10956 0.11267 0.11536 0.11737 0.12833 0.13158 0.13376 0.13954 0.14211 0.14637 0.14773 0.15291 0.15921 0.16748 0.17283 0.17849 0.18108 0.18740 0.19296 0.19696 0.20489 0.20908 0.21446 0.21954 0.22711 0.22999 0.23711 0.23879 0.24459 0.25111 0.25502 0.26307 0.26760 0.27177 0.28062 0.28671 0.29107 0.29758 0.29781 0.30266 0.30785 0.31263 0.32478 0.33230 0.33569 0.33978 0.34662 0.34694 0.35482 0.36404 0.36692 0.37307 0.37570 0.38278 0.39918 0.40546 0.41383 0.41567 0.42685 0.43388 0.44142 0.44759 0.45471 0.46008 0.46907 0.47758 0.48812 0.50294 0.51482 0.52973 0.53700 0.54506 0.57323 0.57604 0.59130 0.59707 0.60569 0.62857 0.63667 0.65170 0.67165 0.68285 0.68909 0.69392 0.71458 0.71978 0.73756 0.74986 0.76631 0.78307 0.79153 0.80230 0.81986 0.83195 0.83789 0.85160 0.86572 0.87644 0.89526 0.89675 0.90531 0.91444 0.92534 0.93225 0.95112 0.95405 0.96001 0.97664 0.98619 0.99278 0.99336 1.01098 1.02278 1.02975 1.04044 1.05865 1.06090 1.07370 1.07969 1.09184 1.11676 1.12240 1.16062 1.17072 1.18289 1.20390 1.20930 1.22007 1.24027 1.25278 1.27179 1.29541 1.32508 1.35001 1.53556 1.55308 1.58369 1.65559 22.10380 22.31548 22.36123 22.38137 22.40623 22.41109 22.44040 22.46488 22.47494 22.49409 22.51095 22.52289 22.53981 22.54501 22.56667 22.58001 22.58907 22.62738 22.64197 31.06682 31.31153 31.33142 41.33438 41.36257 41.38299 41.42191 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 O O O O 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 -0.366569 -0.165701 -0.090860 -0.043328 -0.386173 -0.025745 0.122796 -0.158216 -0.427722 -0.016992 -0.224721 0.227939 0.242096 -0.706663 -0.737664 -0.737305 0.265143 0.080601 0.177253 -0.798716 0.040402 0.124210 -0.778512 -0.084820 0.156331 -0.178909 0.239059 0.204184 0.219407 0.218750 0.256266 0.224786 0.242894 0.218478 0.224028 0.242016 0.182393 0.218944 0.232745 0.218797 0.243335 0.259276 0.227055 0.403794 0.269114 0.280228 0.255342 0.410956 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N N C C C C C C C C C C C C C C C C C C C 0.044388 -0.165701 -0.090860 -0.043328 0.017621 -0.025745 0.122796 0.080842 -0.004131 0.201757 0.031545 0.227939 0.242096 -0.020505 -0.089227 -0.066820 0.265143 0.080601 0.177253 -0.069050 0.040402 0.124210 0.026172 -0.084820 0.156331 -0.178909 1.00000 -9.91525022e-01 -1.55435445e+00 7.07968813e-01 5.09844715e+02 -4.78312334e+01 3.78611436e+02 -2.28955102e+01 -1.66041850e+01 1.52645448e+02 -24.2360 -17.5032 -5.2992 -0.0004 0.0002 0.0009 5.6461 11.3240 25.1465 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.3420 -4.9568 24.4658 45.8398 56.6172 59.6769 75.5941 86.6168 98.9796 106.7319 112.2864 122.1045 130.6109 146.1305 166.1073 176.3802 199.9550 218.6717 219.4095 226.0073 234.7756 243.3470 257.6674 297.4596 311.3339 313.7974 323.0174 342.6944 344.5364 351.8779 363.8146 372.6586 380.9037 400.0170 411.2897 428.7229 438.3618 458.1849 471.5027 485.5568 504.6675 526.9703 552.6645 589.4091 605.4803 615.3580 637.7033 677.5306 684.4626 724.3520 744.3961 770.7283 788.7195 820.8722 835.5524 859.0827 878.7412 893.4953 902.5772 910.3133 926.9754 946.2099 954.7754 966.8513 987.2145 998.7885 1013.3515 1020.6850 1027.6099 1031.1824 1039.1856 1086.6532 1096.5570 1108.8622 1131.3781 1140.5272 1168.7102 1176.1973 1191.9622 1212.9586 1237.2420 1252.1191 1273.8981 1277.6068 1303.0201 1309.5113 1333.8889 1335.1319 1350.2675 1356.4932 1370.2389 1383.9395 1389.1960 1392.9867 1396.1183 1412.0646 1426.7888 1441.5411 1457.7213 1461.9275 1465.6112 1467.6405 1470.8244 1475.3140 1476.5367 1478.0921 1485.5992 1488.5367 1489.2347 1493.2988 1544.1222 1551.8489 1594.2933 1606.9080 1623.6292 2006.2052 2957.1986 2963.2532 2969.6554 2977.9270 2979.6700 2981.2194 2982.4654 3010.2519 3030.4333 3048.7085 3052.5294 3060.4242 3061.9108 3070.2114 3072.8336 3078.3687 3083.3298 3083.6528 3092.7182 3137.6902 3393.7547 3510.6573 2.9595 4.2787 5.3378 5.2826 6.1972 4.4763 6.1563 4.9044 4.1932 1.1433 1.6464 2.0589 3.4125 3.3841 3.6694 3.7499 8.4557 1.4921 2.9811 2.9681 1.1225 1.9438 1.2607 4.9661 4.8566 6.2786 4.0536 3.4802 3.7963 2.4140 8.6161 3.8667 2.6515 2.9892 8.0783 4.6122 3.3065 1.6687 10.0078 4.9673 6.3584 3.9725 2.6570 4.9215 6.6078 4.2076 10.1004 5.8434 6.0157 5.2578 5.4963 2.9923 6.1431 2.8309 6.4433 2.3660 1.5542 1.3594 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