Gaussian 09 GINC-KIMIK2021 CBGUSER 000241696 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 399.1455999999997 0 1 AuxInfo=1/0/N:25,26,27,28,9,10,21,22,23,24,11,12,17,18,15,16,19,20,13,14,1,2,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:48ClClO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s10;s3s5s11;s4s6s12;;;s7s15;s8s16;s1s15;s2s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2019.inp" -scrdir="/scratch/" chk=000241696.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 000241696 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 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 19 20 13 14 7 13 37 8 14 38 17 18 10 11 29 30 12 31 32 13 33 34 14 35 36 17 19 21 18 20 22 39 40 23 24 25 41 26 42 27 43 28 44 27 45 28 46 47 48 1.7293 1.7301 1.2138 1.21 1.374 1.4213 1.0269 1.3718 1.4206 1.0385 1.3062 1.3065 1.5369 1.5362 1.1084 1.1099 1.5283 1.1088 1.1141 1.5182 1.1132 1.1062 1.5236 1.1114 1.1134 1.4745 1.4061 1.4072 1.4749 1.4046 1.407 1.1015 1.106 1.3955 1.3959 1.3968 1.0953 1.3965 1.094 1.3983 1.0901 1.3977 1.089 1.3982 1.0909 1.3991 1.0895 1.0895 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 8 8 14 5 6 10 10 10 11 11 29 9 9 9 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 3 3 5 4 4 6 17 17 19 18 18 20 7 7 15 8 8 16 1 1 15 2 2 16 15 15 25 16 16 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 37 37 14 38 38 17 18 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 5 11 11 6 12 12 19 21 21 20 22 22 15 39 39 16 40 40 15 23 23 16 24 24 25 41 41 26 42 42 27 43 43 28 44 44 27 45 45 28 46 46 25 47 47 26 48 48 118.0237 121.3747 120.5072 118.7392 120.7166 120.3446 119.0639 118.5569 112.255 109.7221 110.8331 109.1883 109.602 104.9757 112.9863 109.6589 110.4046 109.0194 109.7457 104.6875 109.8628 110.2351 110.0665 108.1364 113.3572 105.0523 115.6084 110.0195 110.15 108.3782 107.1355 104.9803 122.8295 123.5881 113.5806 123.8304 122.1904 113.9752 120.8809 121.3396 117.779 120.7868 121.3473 117.8651 118.2881 125.639 116.0728 117.6934 126.1083 116.1926 120.2525 117.6588 122.0872 119.9017 117.9475 122.1495 120.6765 119.5131 119.8059 120.5793 119.1402 120.2772 119.0655 120.3817 120.5522 118.9569 120.4247 120.618 120.3832 119.4258 120.1872 120.3976 119.6701 119.9321 120.0061 119.7963 120.1971 120.0503 119.8335 120.1158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 37 7 7 37 37 14 38 8 8 38 38 5 5 6 6 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 9 9 33 33 34 34 10 10 35 35 36 36 19 19 21 21 17 17 21 21 17 17 19 19 20 20 22 22 18 18 22 22 18 18 20 20 1 1 15 15 2 2 16 16 15 15 41 41 16 16 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 46 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 13 13 13 13 8 8 14 14 14 14 17 17 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 17 17 3 11 3 11 18 18 4 12 4 12 15 39 16 40 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 3 5 3 5 3 5 4 6 4 6 4 6 7 39 7 39 1 23 1 23 25 41 25 41 8 40 8 40 2 24 2 24 26 42 26 42 27 43 27 43 28 44 28 44 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 23 47 23 47 24 48 24 48 178.1636 -5.3528 -2.1862 177.3428 -178.7016 0.8274 -169.1005 5.7833 2.28 -177.0033 -172.6234 8.0933 -179.592 0.2417 -178.4078 2.4949 146.3125 -91.8543 22.9901 -92.0895 29.7436 144.588 23.3862 145.2193 -99.9362 -69.445 49.6272 165.0519 168.6524 -72.2755 43.1492 54.1723 173.2445 -71.3308 -57.0693 179.7862 64.5252 -179.2614 57.594 -57.667 66.6169 -56.5277 -171.7887 71.4523 -108.0726 -48.8996 131.5755 -164.9478 15.5273 136.2175 -44.4859 -99.7768 79.5198 13.0201 -167.6833 -160.6646 19.4859 19.5946 -160.255 1.2278 -179.2215 -179.0224 0.5283 179.4228 -1.3463 -0.3258 178.9051 148.6109 -32.2019 -31.7188 147.4684 -1.0319 179.3916 179.2865 -0.2899 -179.2855 1.3751 0.3942 -178.9452 179.2812 -0.436 -0.2806 -179.9978 -179.6158 0.1448 -0.0315 179.7292 -0.115 179.1783 -179.3437 -0.0503 -0.1825 -179.9862 179.1494 -0.6543 -0.1783 -179.9214 179.5385 -0.2046 0.2543 -179.9512 -179.5059 0.2886 0.3737 -179.8843 -178.9143 0.8278 -0.1498 -179.9437 179.6533 -0.1406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 250 288 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= 23436 NPrTT= 118016 LenC2= 19522 LenP2D= 58772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.68D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00230 0.00565 0.00586 0.00796 0.00898 0.01042 0.01446 0.01477 0.01640 0.01713 0.01732 0.01813 0.02002 0.02009 0.02066 0.02069 0.02076 0.02084 0.02111 0.02113 0.02115 0.02120 0.02122 0.02124 0.02129 0.02130 0.02134 0.02224 0.02277 0.02603 0.02749 0.03083 0.03261 0.03492 0.03552 0.03782 0.04290 0.04393 0.04747 0.04787 0.05037 0.05335 0.05657 0.07591 0.08421 0.08928 0.09294 0.10569 0.12393 0.12997 0.13270 0.15669 0.15829 0.15977 0.15992 0.15996 0.16001 0.16002 0.16005 0.16008 0.16021 0.16142 0.16304 0.16777 0.20704 0.21791 0.21965 0.22041 0.22099 0.22232 0.22427 0.22508 0.22537 0.23013 0.23281 0.23777 0.24541 0.24769 0.24928 0.25032 0.25076 0.25218 0.25552 0.25837 0.27629 0.28075 0.28873 0.29389 0.29661 0.30375 0.31126 0.32046 0.32257 0.32425 0.32493 0.32519 0.32663 0.32783 0.32839 0.32929 0.33036 0.33517 0.34074 0.34227 0.34404 0.34716 0.34799 0.34869 0.34876 0.34934 0.34952 0.35457 0.35855 0.40931 0.41461 0.41562 0.41733 0.41828 0.41913 0.42900 0.43311 0.44780 0.45002 0.45354 0.45808 0.45911 0.45988 0.46282 0.47765 0.49727 0.52225 0.56042 0.65666 0.66398 0.90488 0.98412 1.54781 RFO step: Lambda=-1.75636092D-08. 1 2 3 0.00147564 0.00000590 0.00000000 0.00000071 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.47041 3.48013 2.38691 2.38245 2.61862 2.63769 1.95140 2.61976 2.64855 1.96685 2.48742 2.49714 2.93342 2.91910 2.09118 2.08986 2.92230 2.09428 2.09080 2.90086 2.09673 2.09553 2.91825 2.09248 2.09287 2.77430 2.68353 2.69898 2.77745 2.68328 2.70083 2.09047 2.08271 2.65773 2.65905 2.65524 2.06871 2.65579 2.06881 2.67003 2.06622 2.66944 2.06681 2.67821 2.06833 2.67851 2.06954 2.06914 2.06948 2.09710 2.11262 2.07339 2.08681 2.07667 2.11908 2.05007 2.03458 1.97870 1.90168 1.92487 1.90001 1.89793 1.85656 1.98340 1.89430 1.92860 1.88850 1.91590 1.84759 1.94818 1.92458 1.92324 1.90993 1.89668 1.85889 2.08854 1.91587 1.92650 1.82786 1.84917 1.83821 2.13320 2.15201 1.99791 2.16104 2.09613 2.02570 2.13184 2.10651 2.04483 2.13864 2.10991 2.03463 2.08738 2.14996 2.04584 2.07639 2.15004 2.05675 2.09931 2.04519 2.13868 2.09992 2.03738 2.14585 2.11465 2.05244 2.11610 2.11992 2.04000 2.12327 2.07657 2.09552 2.11109 2.07725 2.09518 2.11075 2.09624 2.08940 2.09755 2.09837 2.09060 2.09421 2.09540 2.08449 2.10329 2.09035 2.08699 2.10584 -3.13619 -0.00698 -0.00653 3.12341 -3.13601 -0.00607 -3.11960 -0.01545 0.04987 -3.06518 -3.05334 0.11480 3.13201 -0.00710 -3.12449 0.01276 2.83727 -1.34408 0.67461 -1.32728 0.77454 2.79323 0.70441 2.80624 -1.45826 -1.25470 0.87218 2.91934 2.90892 -1.24739 0.79978 0.89308 3.01996 -1.21607 -1.30380 2.86682 0.84812 2.87429 0.76173 -1.25698 0.86574 -1.24682 3.01766 0.01554 -3.11427 -2.11978 1.03361 2.14010 -0.98970 3.11576 -0.05132 -1.01158 2.10452 0.92672 -2.24036 3.11867 -0.02526 -0.02771 3.11155 -0.00379 3.13797 -3.14076 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0.00002 0.00003 0.00003 0.00004 0.00019 0.00000 0.00022 0.00002 0.00031 0.00006 0.00028 0.00003 -0.00007 0.00002 -0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00024 -0.00018 0.00000 0.00006 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00006 -0.00007 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00008 -0.00008 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00007 0.00000 0.00010 -0.00002 0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00006 0.00003 0.00005 0.00001 -0.00001 -0.00007 -0.00004 0.00005 0.00001 0.00005 0.00000 0.00002 0.00013 -0.00010 -0.00008 0.00006 -0.00004 0.00002 -0.00006 0.00004 -0.00003 -0.00004 0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00016 0.00012 -0.00003 -0.00011 0.00001 -0.00008 -0.00045 0.00045 -0.00014 -0.00060 -0.00106 -0.00152 -0.00024 0.00003 -0.00010 -0.00016 -0.00003 -0.00003 -0.00006 -0.00002 -0.00002 -0.00005 0.00000 0.00000 -0.00003 -0.00009 -0.00015 -0.00014 -0.00011 -0.00016 -0.00015 -0.00010 -0.00016 -0.00015 -0.00185 -0.00186 -0.00184 -0.00179 -0.00181 -0.00178 -0.00182 -0.00183 -0.00181 -0.00061 -0.00053 -0.00052 -0.00044 -0.00056 -0.00048 0.00259 0.00304 0.00271 0.00315 0.00266 0.00310 0.00005 -0.00020 0.00009 -0.00016 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00002 0.00008 0.00001 0.00006 0.00010 -0.00005 0.00012 -0.00004 0.00001 0.00005 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00001 -0.00010 -0.00007 0.00005 0.00008 0.00000 0.00002 -0.00004 -0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 3.47039 3.48011 2.38693 2.38244 2.61865 2.63764 1.95139 2.61977 2.64855 1.96685 2.48742 2.49712 2.93343 2.91911 2.09117 2.08987 2.92232 2.09427 2.09082 2.90083 2.09674 2.09552 2.91826 2.09244 2.09290 2.77431 2.68354 2.69895 2.77748 2.68329 2.70083 2.09047 2.08271 2.65772 2.65905 2.65526 2.06871 2.65578 2.06882 2.67004 2.06622 2.66944 2.06681 2.67820 2.06833 2.67850 2.06954 2.06914 2.06948 2.09709 2.11262 2.07341 2.08674 2.07668 2.11918 2.05005 2.03462 1.97868 1.90170 1.92489 1.90002 1.89791 1.85656 1.98338 1.89424 1.92862 1.88855 1.91591 1.84758 1.94811 1.92454 1.92329 1.90994 1.89673 1.85889 2.08856 1.91600 1.92640 1.82778 1.84923 1.83817 2.13322 2.15195 1.99795 2.16101 2.09609 2.02579 2.13184 2.10650 2.04483 2.13865 2.10990 2.03464 2.08736 2.14998 2.04585 2.07634 2.15007 2.05676 2.09930 2.04521 2.13867 2.09992 2.03738 2.14584 2.11465 2.05244 2.11609 2.11992 2.03999 2.12328 2.07658 2.09552 2.11109 2.07725 2.09519 2.11074 2.09623 2.08938 2.09757 2.09837 2.09061 2.09421 2.09540 2.08448 2.10330 2.09036 2.08699 2.10584 -3.13603 -0.00686 -0.00656 3.12330 -3.13601 -0.00614 -3.12005 -0.01500 0.04974 -3.06578 -3.05439 0.11328 3.13177 -0.00707 -3.12459 0.01260 2.83724 -1.34411 0.67455 -1.32731 0.77452 2.79319 0.70440 2.80624 -1.45829 -1.25479 0.87203 2.91920 2.90881 -1.24755 0.79962 0.89298 3.01980 -1.21621 -1.30565 2.86496 0.84628 2.87250 0.75992 -1.25876 0.86393 -1.24865 3.01585 0.01492 -3.11480 -2.12030 1.03317 2.13954 -0.99018 3.11835 -0.04828 -1.00888 2.10768 0.92937 -2.23726 3.11872 -0.02546 -0.02761 3.11139 -0.00378 3.13800 -3.14079 0.00099 -3.13660 0.00271 0.00048 3.13979 -3.11245 0.03331 0.03292 -3.10451 0.01554 -3.13647 -3.12968 0.00150 3.13636 -0.00515 -0.00168 3.14000 3.14047 -0.00086 -0.00130 3.14055 3.13173 -0.00717 0.00021 -3.13869 -0.00161 3.13845 -3.14084 -0.00077 0.00017 -3.14111 -3.14151 0.00040 0.00013 -3.14010 3.14147 0.00123 -0.00179 3.14111 3.13709 -0.00320 0.00130 3.14151 -3.13876 0.00146 0.00161 -3.14130 -3.14030 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.007287 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.146708e-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 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 19 20 13 14 7 13 37 8 14 38 17 18 10 11 29 30 12 31 32 13 33 34 14 35 36 17 19 21 18 20 22 39 40 23 24 25 41 26 42 27 43 28 44 27 45 28 46 47 48 1.8365 1.8416 1.2631 1.2607 1.3857 1.3958 1.0326 1.3863 1.4015 1.0408 1.3163 1.3214 1.5523 1.5447 1.1066 1.1059 1.5464 1.1082 1.1064 1.5351 1.1095 1.1089 1.5443 1.1073 1.1075 1.4681 1.4201 1.4282 1.4698 1.4199 1.4292 1.1062 1.1021 1.4064 1.4071 1.4051 1.0947 1.4054 1.0948 1.4129 1.0934 1.4126 1.0937 1.4172 1.0945 1.4174 1.0952 1.0949 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 8 8 14 5 6 10 10 10 11 11 29 9 9 9 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 3 3 5 4 4 6 17 17 19 18 18 20 7 7 15 8 8 16 1 1 15 2 2 16 15 15 25 16 16 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 37 37 14 38 38 17 18 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 5 11 11 6 12 12 19 21 21 20 22 22 15 39 39 16 40 40 15 23 23 16 24 24 25 41 41 26 42 42 27 43 43 28 44 44 27 45 45 28 46 46 25 47 47 26 48 48 120.1552 121.0443 118.7967 119.5653 118.9846 121.4143 117.4604 116.5729 113.3712 108.9582 110.2869 108.8624 108.7431 106.3732 113.6404 108.5353 110.5005 108.2031 109.7728 105.859 111.6223 110.2703 110.1934 109.4307 108.6716 106.5065 119.6648 109.7711 110.3802 104.7286 105.9498 105.3218 122.2235 123.301 114.4719 123.8186 120.0997 116.0643 122.1456 120.694 117.1599 122.535 120.889 116.5758 119.5983 123.1838 117.2177 118.9681 123.1881 117.8434 120.2814 117.181 122.5376 120.3164 116.7332 122.9479 121.1603 117.5961 121.2434 121.4624 116.8834 121.6542 118.9788 120.0644 120.9568 119.0175 120.0452 120.9371 120.1055 119.7137 120.1808 120.2279 119.7827 119.9894 120.0578 119.4327 120.5094 119.7683 119.576 120.6557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 37 7 7 37 37 14 38 8 8 38 38 5 5 6 6 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 9 9 33 33 34 34 10 10 35 35 36 36 19 19 21 21 17 17 21 21 17 17 19 19 20 20 22 22 18 18 22 22 18 18 20 20 1 1 15 15 2 2 16 16 15 15 41 41 16 16 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 13 13 13 13 8 8 14 14 14 14 17 17 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 17 17 3 11 3 11 18 18 4 12 4 12 15 39 16 40 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 3 5 3 5 3 5 4 6 4 6 4 6 7 39 7 39 1 23 1 23 25 41 25 41 8 40 8 40 2 24 2 24 26 42 26 42 27 43 27 43 28 44 28 44 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 23 47 23 47 24 48 24 -179.6902 -0.4 -0.3743 178.9584 -179.6804 -0.3476 -178.7398 -0.8853 2.8575 -175.6218 -174.9433 6.5773 179.4511 -0.4066 -179.0201 0.7309 162.5638 -77.0104 38.6521 -76.0478 44.378 160.0406 40.3597 160.7855 -83.552 -71.8891 49.9721 167.2659 166.6687 -71.4701 45.8238 51.1695 173.0307 -69.6755 -74.7022 164.2567 48.5935 164.6849 43.6438 -72.0194 49.6035 -71.4376 172.8992 0.8902 -178.4344 -121.4542 59.2212 122.6187 -56.7059 178.5197 -2.9406 -57.9595 120.5802 53.0969 -128.3634 178.6866 -1.4473 -1.5874 178.2787 -0.2173 179.7925 -179.9525 0.0573 -179.7123 0.155 0.027 179.8942 -178.3316 1.904 1.8855 -177.8789 0.8844 -179.7037 -179.324 0.0879 179.6995 -0.2983 -0.0958 179.9064 179.935 -0.051 -0.0744 179.9395 179.4408 -0.4065 0.0093 -179.838 -0.0921 179.8188 -179.9545 -0.0436 0.0076 -179.9741 -179.9946 0.0236 0.0072 -179.9142 179.9931 0.0717 -0.1017 179.9724 179.7442 -0.1817 0.0745 179.9951 -179.836 0.0846 0.0939 -179.981 -179.9244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 399.1455999999997 AuxInfo=1/0/N:25,26,27,28,9,10,21,22,23,24,11,12,17,18,15,16,19,20,13,14,1,2,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:48ClClO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s10;s3s5s11;s4s6s12;;;s7s15;s8s16;s1s15;s2s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.895846 0.000000 7.008563 5.076043 0.000000 8.428565 6.958858 4.943015 0.000000 5.100753 5.800469 2.316007 5.425891 0.000000 7.544051 5.014900 2.942578 2.322894 3.997899 0.000000 4.305022 4.717268 2.732044 5.825091 1.374026 4.171944 0.000000 6.800432 4.226042 3.640358 2.761235 4.239504 1.371833 4.016281 0.000000 8.084066 7.664845 3.087608 3.861353 3.428849 3.401681 4.583232 4.498273 0.000000 9.051716 7.374692 3.078626 3.603805 4.318613 2.942303 5.238634 4.274882 1.536874 0.000000 7.433985 7.329354 2.411861 5.052449 2.459906 4.005766 3.732284 4.932552 1.536189 2.551503 0.000000 9.372823 7.351277 3.977687 2.397838 5.144229 2.469500 5.864527 3.743755 2.555799 1.528290 3.834526 0.000000 6.472141 5.873056 1.213817 4.944570 1.421262 3.349148 2.396451 4.010770 2.499900 3.094206 1.518162 4.113705 0.000000 8.336350 6.391479 3.885935 1.209950 4.736621 1.420566 5.191829 2.402908 3.089232 2.582633 4.185650 1.523628 4.026900 0.000000 2.723509 4.502992 4.947363 7.416154 3.659170 5.891934 2.388749 5.226407 6.889559 7.523991 6.097792 7.947061 4.782653 7.003623 0.000000 5.708730 2.718198 4.810243 4.972987 4.929354 3.648781 4.033685 2.381857 6.466523 6.432797 6.488873 6.099008 5.212843 4.779465 4.044995 0.000000 3.042859 5.155732 4.036267 6.645587 2.310404 5.217989 1.306234 4.827264 5.617340 6.422273 4.769488 6.979005 3.592202 6.182534 1.474549 4.354709 0.000000 6.128298 3.030967 3.467577 4.051178 3.979193 2.302706 3.365278 1.306508 5.132303 4.999167 5.190197 4.768603 3.961240 3.585368 4.235502 1.474868 4.098151 0.000000 1.729252 5.381871 6.288469 8.232330 4.800035 6.958159 3.650296 6.144647 7.975912 8.705808 7.252911 9.034412 6.030912 7.984046 1.406108 4.703995 2.505947 5.211455 0.000000 6.027358 1.730052 5.472498 6.285148 5.714718 4.757712 4.613683 3.608719 7.568441 7.457408 7.417315 7.221419 6.020105 5.996586 4.124289 1.404559 4.819193 2.503725 4.716183 0.000000 4.012915 3.396405 4.860162 7.686943 4.217977 5.879355 2.854115 5.196003 7.290310 7.664432 6.490140 8.069526 5.033415 7.155962 1.407156 3.766819 2.512520 4.001007 2.408640 3.436248 0.000000 5.476685 4.010089 5.772913 4.927970 5.506123 4.240687 4.708105 2.887215 6.904191 7.026849 7.083967 6.526764 5.955049 5.067789 4.493659 1.407031 4.782489 2.512786 4.805178 2.408297 4.561688 0.000000 2.679228 5.419904 7.321719 9.187098 6.068352 7.866829 4.824379 6.921785 9.217409 9.834713 8.515073 10.085942 7.214887 8.965837 2.451403 5.096232 3.798205 5.880176 1.395526 4.762679 2.803970 5.178429 0.000000 6.137751 2.684278 6.817168 7.328968 6.834468 6.032486 5.653846 4.790592 8.838382 8.792073 8.687079 8.490308 7.290499 7.188457 4.633149 2.451131 5.592118 3.797390 4.842179 1.395925 3.996671 2.805699 4.523579 0.000000 4.504229 3.428149 6.125580 8.692774 5.610590 6.918366 4.242057 6.081945 8.623286 8.916207 7.867711 9.221581 6.394357 8.226722 2.436551 4.228865 3.793200 4.823325 2.775470 3.476381 1.396816 4.940696 2.421889 3.582802 0.000000 5.584486 4.504013 7.055912 6.191100 6.652768 5.624282 5.723129 4.260823 8.268142 8.423165 8.397215 7.899697 7.230315 6.423441 4.956258 2.434974 5.551094 3.792375 4.918404 2.774236 4.992789 1.396482 4.950837 2.422785 5.013354 0.000000 3.982895 4.545982 7.246314 9.394999 6.403460 7.844973 5.056346 6.890058 9.501764 9.924535 8.780520 10.166763 7.365371 9.071840 2.821927 4.878492 4.296382 5.706696 2.408018 4.187831 2.425225 5.239874 1.398259 3.886229 1.398211 4.997411 0.000000 5.916574 3.985446 7.508369 7.282423 7.242546 6.390870 6.136630 5.046485 9.142222 9.214988 9.118842 8.783499 7.818410 7.365776 5.020473 2.820251 5.917150 4.295010 4.936180 2.406567 4.746303 2.425920 4.619106 1.397737 4.401071 1.399145 4.337339 0.000000 8.761321 8.770407 4.129062 4.416386 4.258493 4.388397 5.506006 5.483661 1.108368 2.177184 2.169700 3.076321 3.450205 3.824410 7.788428 7.492514 6.448908 6.191278 8.813131 8.633292 8.282016 7.833007 10.099014 9.880192 9.632667 9.180292 10.464609 10.119072 0.000000 7.418231 7.375475 3.347952 3.136054 3.257322 2.999693 4.290121 3.885378 1.109919 2.192540 2.176197 2.601794 2.694775 2.604069 6.434802 5.833022 5.197927 4.616716 7.408397 7.040268 6.946762 6.089891 8.646387 8.235630 8.247125 7.428820 9.016329 8.399062 1.759600 0.000000 10.037842 8.297766 3.869030 4.459869 5.172251 3.984870 6.171518 5.340207 2.176713 1.108826 3.068616 2.160942 3.887881 3.515724 8.503700 7.504452 7.365217 6.057352 9.710224 8.488005 8.620838 8.124066 10.853878 9.838569 9.881778 9.520537 10.926867 10.297830 2.345936 3.042562 0.000000 8.841517 6.567550 2.278920 4.072949 4.023513 2.728182 4.774990 4.024885 2.190251 1.114120 2.581468 2.174267 2.673175 2.900674 7.033988 5.987409 6.039905 4.514594 8.300560 6.859495 7.002426 6.779036 9.359853 8.233846 8.219032 8.161779 9.318639 8.806174 3.040031 2.814770 1.759888 0.000000 8.298728 7.748661 2.677213 5.816714 3.250468 4.641486 4.430815 5.678430 2.186806 2.730545 1.113225 4.213338 2.143886 4.840802 6.790241 7.234829 5.517056 5.880006 8.014686 8.054925 7.039849 7.958874 9.237878 9.367296 8.397771 9.279602 9.402358 9.915541 2.597041 3.100635 2.895536 2.589949 0.000000 7.153042 8.029352 3.308309 5.678331 2.560489 4.867361 3.931505 5.659104 2.179407 3.492550 1.106242 4.692820 2.204602 4.968916 6.162900 7.063463 4.734213 5.881288 7.197883 8.010557 6.753994 7.531909 8.527262 9.206394 8.150301 8.785223 8.943454 9.549080 2.405608 2.590922 3.917037 3.668712 1.761443 0.000000 10.204621 7.424870 4.447530 2.978478 5.957547 2.882373 6.567423 4.124077 3.513137 2.175773 4.655664 1.111446 4.830203 2.150486 8.598000 6.428892 7.735060 5.109754 9.729491 7.439886 8.560347 6.958379 10.700783 8.717665 9.638837 8.303936 10.655306 9.096929 4.011431 3.683529 2.483873 2.490838 4.852373 5.599972 0.000000 9.891427 8.359815 4.923507 2.507763 5.804848 3.378585 6.631963 4.527121 2.851711 2.178897 4.328449 1.113380 4.867978 2.135574 8.706850 6.899559 7.668662 5.648633 9.718219 8.101036 8.950851 7.152847 10.814555 9.316994 10.121926 8.496152 10.995564 9.486782 2.989789 2.816269 2.487311 3.098016 4.736568 5.016802 1.764841 0.000000 4.914028 6.713908 3.223415 5.741994 1.026858 4.669403 2.100365 4.910553 3.542094 4.715552 2.599773 5.553833 2.134521 5.188560 4.026307 5.626453 2.558670 4.773933 4.961770 6.482387 4.840965 6.005363 6.314520 7.515729 6.214298 7.098909 6.844880 7.784304 4.157187 3.296628 5.505077 4.627184 3.470413 2.261625 6.473198 6.050746 0.000000 7.671214 4.835969 2.079623 3.233909 3.639690 1.038456 3.864785 2.101347 3.183751 2.592400 3.503162 2.616585 2.744860 2.141713 5.770411 4.008473 5.055037 2.541688 6.971086 4.920748 5.639353 4.844738 7.894241 6.278260 6.733655 6.212163 7.785111 6.824745 4.243732 3.095844 3.579762 2.021539 3.963595 4.477148 2.928621 3.668749 4.431554 0.000000 2.595367 6.231932 4.735092 7.049800 2.633361 5.891409 2.143907 5.558955 5.817680 6.834707 4.955928 7.433228 4.045969 6.682153 2.194397 5.221949 1.101516 4.990311 2.714480 5.776596 3.449773 5.433942 4.098819 6.452111 4.614189 6.136693 4.874526 6.610529 6.505697 5.357154 7.738006 6.593339 5.753752 4.673515 8.287050 8.002442 2.429186 5.791025 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0.23089 0.51564 0.23499 0.51645 0.23160 0.51822 0.24818 0.51784 0.24529 0.51862 0.24865 0.4387 5.2169 -1.7894 5.5326 -137.8782 -192.4206 -175.2452 16.3129 -3.1071 -6.3987 30.6365 -23.9059 -6.7305 16.3129 -3.1071 -6.3987 81.8559 32.0977 1.3010 -6.9399 22.3506 14.0984 39.5521 -3.9652 -5.4184 -48.5575 -8779.1468 -4168.4764 -2648.9011 637.1955 -233.6515 845.3882 596.3005 -297.2064 617.4672 -2381.5435 -2069.3970 -1057.8783 117.1645 -39.0874 198.1788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.1455999999997 AuxInfo=1/0/N:25,26,27,28,9,10,21,22,23,24,11,12,17,18,15,16,19,20,13,14,1,2,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:48ClClO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s10;s3s5s11;s4s6s12;;;s7s15;s8s16;s1s15;s2s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.860123 0.000000 7.211820 4.422612 0.000000 12.298274 7.250691 5.096708 0.000000 5.196943 5.485619 2.328919 7.288157 0.000000 10.017224 5.211668 2.853565 2.349614 5.147872 0.000000 4.460086 4.633457 2.768469 7.849367 1.385715 5.559119 0.000000 10.400466 4.479374 3.562399 2.792320 5.874418 1.386316 6.006187 0.000000 8.962576 7.011508 2.823561 4.510467 3.810399 3.343241 4.957573 4.612118 0.000000 9.559822 7.253760 3.140541 3.818431 4.473511 2.927432 5.461787 4.309022 1.552301 0.000000 7.494054 6.738049 2.465958 5.841498 2.465741 4.231240 3.765130 5.363804 1.544720 2.588089 0.000000 10.915015 7.558004 4.032810 2.434547 5.788082 2.500217 6.647176 3.788708 2.593495 1.546414 3.950656 0.000000 6.580011 5.350533 1.263098 5.926975 1.395803 3.868009 2.410752 4.741705 2.547576 3.199153 1.535068 4.432272 0.000000 11.100823 6.598546 3.916026 1.260737 6.059098 1.401550 6.670576 2.409069 3.379267 2.672082 4.632240 1.544273 4.695219 0.000000 2.831822 5.102497 5.037562 9.991958 3.669474 7.652553 2.407665 7.836665 7.364539 7.815141 6.127301 8.967062 4.818339 8.869292 0.000000 10.202693 2.836838 4.627921 5.065013 6.597895 3.663277 6.235592 2.405757 6.518800 6.435596 6.882629 6.151272 5.850046 4.814728 7.437872 0.000000 3.145971 5.358199 4.080823 9.164374 2.309771 6.873461 1.316287 7.281866 6.101362 6.648446 4.770793 7.902966 3.591241 7.980902 1.468099 7.315455 0.000000 9.536651 3.159583 3.293401 4.107726 5.433767 2.303695 5.291614 1.321427 5.078830 4.978805 5.481225 4.800345 4.533955 3.589860 6.869515 1.469765 6.492328 0.000000 1.836461 6.288261 6.418592 11.404041 4.837672 9.067826 3.710250 9.252021 8.620787 9.104143 7.296806 10.313847 6.092476 10.270884 1.420063 8.763203 2.527926 8.263563 0.000000 9.650203 1.841606 5.113543 6.447177 6.725833 4.837678 6.099761 3.713880 7.359734 7.411820 7.465343 7.333419 6.249700 6.094383 6.865270 1.419932 6.998533 2.534011 8.089554 0.000000 4.141102 3.973765 4.943565 9.565283 4.234189 7.229520 2.848699 7.182184 7.577344 7.897429 6.551604 8.863032 5.086189 8.536758 1.428236 6.444166 2.517102 6.090213 2.430652 5.729558 0.000000 11.628637 4.142313 5.814892 4.974780 7.910300 4.230402 7.626150 2.844630 7.356075 7.145264 7.938746 6.565332 7.050273 5.082872 8.856046 1.429219 8.730455 2.521842 10.174850 2.423777 7.832112 0.000000 2.776735 6.576673 7.470796 12.312029 6.115836 9.968845 4.885962 9.997920 9.842210 10.263191 8.581135 11.396602 7.296496 11.231907 2.478498 9.211166 3.827031 8.912013 1.406410 8.365334 2.829739 10.582631 0.000000 10.571090 2.775396 6.515951 7.501050 8.049580 6.116645 7.331667 4.889495 8.739999 8.779967 8.861146 8.614322 7.636889 7.298314 7.809919 2.483845 8.121655 3.835437 8.923711 1.407108 6.569712 2.826309 9.010792 0.000000 4.640037 4.383540 6.230951 10.611668 5.638983 8.311094 4.253556 8.097140 8.929217 9.195339 7.945965 10.086290 6.465890 9.652583 2.467980 7.013683 3.809504 6.919197 2.804169 6.082979 1.405093 8.328190 2.451711 6.657860 0.000000 12.416516 4.639570 7.078448 6.260004 9.066815 5.635566 8.649787 4.249868 8.731159 8.548000 9.261983 7.957757 8.305340 6.461617 9.618350 2.472750 9.663299 3.816074 10.863096 2.798898 8.477690 1.405381 11.114732 2.447998 8.770432 0.000000 4.101105 5.740847 7.386059 11.946444 6.447891 9.627086 5.098920 9.475959 9.976192 10.300528 8.863093 11.290107 7.452452 10.948661 2.854998 8.418756 4.323068 8.311142 2.428952 7.456019 2.445525 9.731913 1.412918 7.959241 1.417248 10.137635 0.000000 11.938380 4.101860 7.383630 7.418568 9.133712 6.449837 8.526727 5.102078 9.353974 9.284852 9.677764 8.887853 8.566972 7.453998 9.157859 2.864932 9.398871 4.334656 10.301953 2.429770 7.926763 2.447414 10.401537 1.412607 8.027452 1.417405 9.334184 0.000000 9.634249 8.020515 3.900053 4.936239 4.613471 4.203638 5.856107 5.471546 1.106602 2.179529 2.171638 2.966114 3.483236 3.960116 8.245273 7.453287 6.919058 6.038694 9.445187 8.331775 8.553448 8.208848 10.711101 9.692260 9.921963 9.580403 10.922687 10.256752 0.000000 9.172500 6.371046 2.640968 4.053381 4.026211 2.791760 5.006131 3.903289 1.105908 2.196157 2.169573 2.715832 2.709040 2.997517 7.372563 5.735347 6.211099 4.354592 8.679342 6.596362 7.439805 6.537554 9.833943 7.943146 8.744214 7.887735 9.859207 8.515092 1.771317 0.000000 9.840581 8.243309 4.012390 4.587132 4.936460 3.986492 6.016919 5.364556 2.175221 1.108243 2.963461 2.165718 3.826057 3.562755 8.331311 7.500483 7.101594 6.047096 9.546554 8.463732 8.540904 8.194197 10.751560 9.834441 9.857209 9.595720 10.888474 10.344165 2.398668 3.077938 0.000000 8.921929 6.584266 2.565321 4.086371 3.983674 2.731077 4.788471 4.011122 2.199260 1.106406 2.702767 2.184750 2.796147 2.878023 7.051809 5.942342 5.981447 4.499151 8.352670 6.829013 7.060089 6.751418 9.455968 8.202079 8.321015 8.130842 9.438209 8.778976 3.081391 2.702945 1.767057 0.000000 7.414030 7.504609 3.179625 6.424786 2.740539 4.932605 4.064087 6.136732 2.191992 2.771735 1.109543 4.285703 2.172724 5.207522 6.314073 7.710575 4.915466 6.290349 7.387655 8.288157 6.871040 8.765668 8.709150 9.691172 8.266396 10.101484 9.094691 10.522295 2.591711 3.092385 2.741665 2.821700 0.000000 7.381960 7.096985 3.176257 6.556247 2.710124 5.002024 4.027828 6.045889 2.190532 3.531989 1.108909 4.773311 2.162415 5.406985 6.265692 7.424148 4.871895 6.090601 7.342887 7.918428 6.815233 8.502600 8.660277 9.282157 8.208113 9.784980 9.039518 10.139503 2.425534 2.575698 3.857058 3.781742 1.777618 0.000000 11.518260 8.216838 4.800059 2.671933 6.507287 3.172580 7.319930 4.343960 3.525542 2.185391 4.764605 1.107293 5.212210 2.116686 9.577323 6.693426 8.550761 5.406709 10.908512 7.911481 9.445834 6.997431 11.964518 9.152158 10.631876 8.360546 11.835073 9.349705 3.837335 3.791033 2.397189 2.597559 4.904104 5.662187 0.000000 11.565024 8.279800 4.752963 2.661487 6.382856 3.233664 7.349297 4.434836 2.770002 2.193352 4.282015 1.107497 5.020861 2.133373 9.718933 6.804759 8.588600 5.497857 11.052029 8.013130 9.676777 7.133671 12.176983 9.267578 10.928603 8.504965 12.117410 9.484681 2.739416 2.830367 2.588822 3.102659 4.656183 4.913696 1.760890 0.000000 4.938466 6.448806 3.237708 7.989973 1.032634 5.965003 2.112442 6.788076 4.092856 4.872042 2.576589 6.289737 2.098383 6.748435 4.006550 7.601686 2.541079 6.417246 4.957052 7.729068 4.843746 8.902507 6.321298 9.043158 6.225291 10.069236 6.859041 10.137581 4.701531 4.467004 5.152792 4.519113 2.591806 2.553496 6.998266 6.786767 0.000000 9.026492 4.910350 1.837207 3.277112 4.112580 1.040811 4.573235 2.098461 2.728555 2.500157 3.337196 2.672649 2.839279 2.137357 6.742133 3.964278 5.888640 2.496636 8.147492 4.917670 6.435039 4.812241 9.110455 6.283769 7.597902 6.193254 8.864082 6.827028 3.736417 2.295580 3.576473 2.124927 4.045671 4.147547 3.433105 3.463796 4.932457 0.000000 2.635242 6.414307 4.725252 9.797736 2.578723 7.573532 2.133143 8.110899 6.327540 6.971153 4.867525 8.332083 3.972240 8.580061 2.205597 8.309889 1.106230 7.411440 2.738513 8.044052 3.492586 9.716711 4.142366 9.182748 4.671039 10.687807 4.932004 10.454005 7.016664 6.559326 7.292728 6.402135 4.860241 4.817168 8.983004 8.944902 2.342723 6.554606 0.000000 8.439961 2.666404 2.438542 4.739481 4.417877 2.564638 4.198313 2.134305 4.676920 4.726465 4.788871 4.898020 3.656428 3.963595 5.796424 2.210887 5.391195 1.102124 7.198564 2.757409 5.091072 3.497394 7.902610 4.161860 6.020336 4.680622 7.385237 4.950808 5.703428 4.044839 5.765523 4.142808 5.581563 5.373797 5.570241 5.642331 5.420705 2.282519 6.315253 0.000000 4.995856 3.086943 4.057884 8.510259 3.809024 6.183616 2.488624 6.093338 6.796993 7.058215 5.923318 7.923914 4.403880 7.511552 2.164906 5.397027 2.700606 5.000561 3.415270 4.780399 1.094717 6.792378 3.924256 5.736571 2.183649 7.505768 3.446301 7.055162 7.815176 6.590101 7.776696 6.216663 6.336344 6.278306 8.512196 8.749698 4.598943 5.431265 3.795393 4.007234 0.000000 12.163843 4.993517 5.864020 4.082066 8.093426 3.794049 7.980638 2.470118 7.024394 6.697748 7.798613 5.918214 7.086085 4.389534 9.433490 2.157822 9.163473 2.693897 10.795276 3.405462 8.501810 1.094769 11.300790 3.920743 9.109556 2.188256 10.522923 3.450465 7.805499 6.226533 7.715384 6.409309 8.600302 8.407760 6.281877 6.426074 9.055648 4.564563 10.100938 3.785798 7.429548 0.000000 2.876409 7.628444 8.493874 13.379787 7.007906 11.036700 5.846238 11.086681 10.782118 11.228754 9.467999 12.404809 8.245904 12.286015 3.461462 10.291180 4.698322 10.003310 2.171235 9.417126 3.923068 11.657825 1.093397 10.013844 3.448854 12.160629 2.186595 11.407061 11.614675 10.809581 11.670510 10.434491 9.541356 9.495235 12.967222 13.173226 7.105638 10.163055 4.823536 8.991141 5.017492 12.387427 0.000000 10.324518 2.869341 7.062805 8.523492 8.346489 7.008614 7.488644 5.850233 9.436336 9.551063 9.408568 9.505088 8.104997 8.248191 7.633776 3.465363 8.123724 4.705259 8.624667 2.171916 6.340613 3.919910 8.561359 1.093709 6.224176 3.446334 7.435390 2.186366 10.403383 8.662245 10.592125 8.929775 10.222934 9.772696 10.066823 10.174767 9.312695 7.066009 9.185947 4.843039 5.646992 5.014194 9.512511 0.000000 5.734507 3.938828 6.489938 10.487590 6.269402 8.255144 4.901137 7.870858 9.276071 9.455819 8.438744 10.203904 6.918056 9.620928 3.455269 6.529522 4.682991 6.642542 3.898675 5.488802 2.167212 7.760934 3.444040 5.896828 1.094513 8.068159 2.183167 7.237881 10.307447 9.005568 10.184552 8.558606 8.827190 8.765400 10.719697 11.070860 6.965634 7.652578 5.626341 5.863925 2.515451 8.607629 4.356685 5.390701 0.000000 13.502121 5.734653 7.981627 6.516799 10.044943 6.265189 9.683746 4.895391 9.437856 9.185146 10.087309 8.441769 9.214591 6.911542 10.701635 3.460048 10.723611 4.689440 11.951389 3.894046 9.560912 2.168743 12.196968 3.440618 9.839411 1.095154 11.203181 2.181783 10.233892 8.587568 10.211382 8.828436 10.922133 10.624745 8.772469 8.927996 11.041279 6.937268 11.740742 5.634595 8.584718 2.523950 13.240849 4.354519 9.113582 0.000000 4.948089 6.324190 8.373251 12.790080 7.529590 10.496086 6.171395 10.251325 11.011846 11.302551 9.931441 12.243849 8.502280 11.835815 3.949928 9.014098 5.418005 9.048318 3.420373 7.952546 3.439775 10.265726 2.171566 8.286610 2.187038 10.542615 1.094943 9.633807 11.972982 10.863315 11.907236 10.418750 10.173015 10.116163 12.767692 13.088786 7.953651 9.780664 6.008376 8.183158 4.357326 11.113367 2.513460 7.651634 2.523375 11.583556 0.000000 12.706122 4.948019 8.455050 8.405023 10.147254 7.531444 9.482487 6.174143 10.442031 10.376692 10.755072 9.954319 9.626821 8.503181 9.951641 3.960040 10.291642 5.429771 11.026545 3.422270 8.674236 3.442391 11.015745 2.172982 8.632683 2.188885 9.878094 1.095120 11.336752 9.591044 11.434407 9.867667 11.603059 11.196127 10.395961 10.536415 11.146923 7.921868 11.354600 6.027948 7.870540 4.363424 11.983061 2.515448 7.770125 2.523191 10.072609 0.000000 0.1622841 0.0819628 0.0555388 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= 320 321 321 321 321 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 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= 23436 NPrTT= 118016 LenC2= 17916 LenP2D= 52493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.55D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 303 304 304 304 304 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2061.40551180263 -2060.77082050965 0.634691292986 -2061.43142231487 -0.660601805226 -2061.85013291429 -0.418710599413 -2061.93387109495 -0.083738180667 -2061.97121922473 -0.037348129779 -2061.97631647706 -0.005097252331 -2061.97709161896 -0.000775141894 -2061.97725493732 -0.000163318364 -2061.97726552671 -0.000010589390 -2061.97752743250 -0.000261905784 -2061.97753660571 -0.000009173216 -2061.97753263045 0.000003975264 -2061.97753756880 -0.000004938348 -2061.97753774719 -0.000000178397 -2061.97753775412 -0.000000006927 -2061.97753775430 -0.000000000183 -2061.97753775442 -0.000000000119 -2061.97753775444 -0.000000000017 -2061.97753775 19 2.055186485875e+03 -1.072326649225e+04 3.668475245138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. 1.72601913e-01 2.05247430e+00 -7.04004247e-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 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008629884 -0.000484738 -0.046681058 0.008738612 0.023436686 0.040161671 -0.016935344 -0.017490045 0.065706690 -0.013455470 -0.054605416 -0.044191873 0.006061168 -0.003614898 0.008429221 0.011551588 0.002291179 0.000917658 0.001004572 -0.000045919 0.003604128 0.000158118 -0.004193027 -0.005147580 0.005981443 -0.005037110 -0.007846538 0.002114161 0.005300707 0.013044120 0.007372696 0.012593022 -0.002066639 0.013664795 -0.008943552 0.004153032 0.009092490 0.027845037 -0.069972396 0.006104982 0.048303514 0.041614170 0.012963639 0.001733492 -0.003859462 0.011638254 0.003984484 0.001086683 -0.011652806 0.000024233 0.002201308 -0.010012498 0.003404653 0.003376170 -0.008919286 0.001980589 0.025229826 -0.008733584 -0.014497737 -0.022506038 0.003808045 0.000513285 0.011317121 0.004679859 -0.006730344 -0.007896752 -0.007044035 -0.000232697 -0.003008654 -0.005855250 0.000725002 0.002658595 0.001162493 0.001190335 0.011370397 0.000549439 -0.006473129 -0.008984441 -0.010319896 -0.000022882 0.001477860 -0.010224206 -0.002629662 -0.000992757 -0.000578467 0.000559286 0.000563002 -0.000393970 0.001071703 0.001815057 -0.000499517 -0.000375315 -0.000718183 0.003211520 -0.001247924 -0.004724107 -0.002653818 -0.004104917 -0.000706251 -0.004525225 -0.000542005 -0.001231805 -0.001291929 0.001373650 -0.000268593 -0.006101160 0.001381578 0.000924271 0.002521986 0.001571585 -0.002194751 -0.001849763 -0.003109641 -0.003428063 0.004980782 -0.001429293 -0.002229701 0.005196846 -0.003868096 0.001240935 0.000841729 0.000894297 -0.002935790 0.001810116 0.001189353 0.001336425 -0.001274098 -0.000247890 -0.002507389 -0.001967960 0.001337316 0.002732469 -0.000453599 0.000369942 0.002164551 -0.000914835 -0.002091951 -0.003276804 -0.003804647 -0.000108943 0.000638606 -0.004377856 -0.000947797 -0.000388345 0.069972396 0.014147716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2062.01177390106 -2062.01182889868 -0.000054997626 -2062.01182909691 -0.000000198228 -2062.01182912475 -0.000000027839 -2062.01182934222 -0.000000217469 -2062.01182934479 -0.000000002576 -2062.01182934513 -0.000000000334 -2062.01182934517 -0.000000000045 -2062.01182934527 -0.000000000100 -2062.01182935 9 2.053891700686e+03 -1.019750957476e+04 3.406246700063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.718760 -14.095944 -14.068041 -14.039161 -14.027723 -10.039242 -9.988751 -9.987086 -9.970842 -9.963615 -9.951469 -9.939878 -9.935631 -9.933993 -9.927506 -9.927075 -9.926722 -9.925599 -9.917045 -9.915328 -9.912578 -9.909617 -9.906862 -9.905006 -9.904076 -9.200550 -9.178816 -7.026129 -7.012597 -7.012436 -7.004368 -6.990989 -6.990673 -0.998915 -0.950311 -0.945416 -0.899892 -0.833703 -0.809768 -0.806467 -0.775011 -0.767522 -0.752690 -0.746179 -0.717423 -0.698185 -0.686047 -0.681054 -0.663728 -0.636829 -0.609052 -0.589891 -0.576815 -0.573938 -0.555997 -0.547529 -0.540344 -0.528474 -0.517923 -0.505857 -0.479928 -0.476476 -0.467827 -0.449827 -0.446974 -0.436060 -0.423529 -0.422323 -0.412293 -0.409439 -0.405880 -0.401865 -0.400072 -0.397872 -0.387961 -0.382699 -0.376942 -0.376634 -0.371682 -0.367576 -0.355971 -0.344218 -0.341172 -0.336867 -0.333311 -0.331711 -0.319630 -0.312663 -0.311758 -0.309481 -0.306353 -0.305071 -0.290314 -0.285490 -0.281593 -0.277882 -0.266946 -0.260411 -0.244720 -0.241904 -0.240718 -0.222674 -0.219223 -0.214879 -0.185817 -0.184502 -0.111923 -0.078712 -0.060499 -0.052915 -0.038690 -0.035922 -0.019838 -0.016930 -0.009202 0.015110 0.017028 0.056571 0.066388 0.082111 0.085801 0.100126 0.107022 0.107671 0.111081 0.116972 0.122316 0.123161 0.125182 0.126616 0.128853 0.136225 0.137192 0.143427 0.144381 0.147562 0.156742 0.161217 0.162832 0.164004 0.176025 0.181663 0.189320 0.193211 0.195147 0.199821 0.208414 0.215459 0.221289 0.225825 0.233011 0.239680 0.242540 0.243863 0.250396 0.260436 0.261256 0.265100 0.269214 0.269848 0.275060 0.277131 0.285140 0.294566 0.299429 0.308306 0.312301 0.314957 0.315880 0.320517 0.335907 0.337294 0.338944 0.343468 0.345134 0.348663 0.353721 0.355889 0.360095 0.362627 0.367409 0.370659 0.372248 0.373183 0.377202 0.381046 0.384585 0.386355 0.392307 0.394060 0.395781 0.397503 0.401709 0.404814 0.405370 0.415573 0.420632 0.422977 0.428303 0.442125 0.447663 0.449147 0.460956 0.468595 0.473859 0.478969 0.480876 0.486762 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1.17457 0.81415 0.79358 0.26344 0.86200 0.86675 0.74119 0.08710 0.06164 0.15724 1.17434 0.81393 0.75663 0.40654 0.89705 0.88615 0.83061 -0.09702 -0.26805 0.08170 1.17436 0.81390 0.75720 0.41519 0.90037 0.89665 0.80981 -0.23433 -0.16770 0.11811 1.17435 0.81409 0.76600 0.51803 0.91696 0.86637 0.81941 0.09392 0.16859 0.22806 1.17432 0.81407 0.76161 0.55218 0.87174 0.93266 0.80559 0.02167 0.22413 0.23368 1.17451 0.81384 0.74427 0.72724 0.90367 0.81487 0.80639 0.09660 0.01660 0.18574 1.17451 0.81383 0.74377 0.72800 0.95450 0.75092 0.81764 0.05689 0.03557 0.20666 1.17440 0.81397 0.75726 0.57038 0.91882 0.90650 0.77886 0.06597 0.17137 0.18238 1.17439 0.81401 0.75607 0.56656 0.96153 0.87358 0.77058 0.15326 0.08739 0.19917 1.17438 0.81410 0.75521 0.51311 0.89086 0.91678 0.81057 -0.00393 0.16903 0.18430 1.17438 0.81411 0.75456 0.50856 0.92582 0.89036 0.80186 0.11248 0.04353 0.20687 1.17440 0.81414 0.75559 0.52784 0.91317 0.89580 0.80021 0.03219 0.10009 0.21696 1.17440 0.81415 0.75455 0.52344 0.90826 0.91286 0.78800 -0.04362 0.16936 0.22926 1.17444 0.81416 0.75966 0.52508 0.93380 0.87714 0.78482 0.15620 0.01562 0.17555 1.17442 0.81418 0.75753 0.52011 0.93253 0.88633 0.78115 0.09160 0.06726 0.19943 0.51384 0.26724 0.51156 0.25311 0.51372 0.27520 0.51389 0.25759 0.50709 0.24941 0.50765 0.24025 0.50764 0.24590 0.50764 0.25749 0.49168 0.21183 0.47053 0.14654 0.50901 0.25778 0.50634 0.21774 0.50793 0.20031 0.50853 0.19729 0.51104 0.22940 0.51215 0.23601 0.51362 0.24048 0.51504 0.25221 0.51412 0.24578 0.51503 0.25200 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 Cl Cl O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.066069 -0.083195 -0.257462 -0.235536 -0.387092 -0.411055 0.047984 0.022304 -0.398677 -0.412948 -0.570330 -0.499123 0.308835 0.178337 0.518133 0.516438 -0.365782 -0.391664 -0.283747 -0.282291 -0.339907 -0.356548 -0.224426 -0.232519 -0.230388 -0.230662 -0.216455 -0.224535 0.218915 0.235335 0.211077 0.228523 0.243498 0.252105 0.246457 0.234877 0.296489 0.382927 0.233208 0.275915 0.291761 0.294177 0.259562 0.251837 0.245892 0.232751 0.240105 0.232970 0.00000 -1.81057052e-01 2.90326360e+00 -1.35144463e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4602 7.3794 -3.4350 8.1527 -146.9175 -185.2554 -179.8988 27.1728 -18.3493 0.5824 23.7731 -14.5648 -9.2083 27.1728 -18.3493 0.5824 -6.0190 -87.7946 42.2862 -126.9392 93.5429 -20.0764 40.1205 -26.6750 -1.2997 37.1726 -8309.9259 -12994.6168 -1954.1020 1387.1315 -506.6245 1829.9016 2064.5761 -376.0722 2212.1949 -3521.2872 -1909.8893 -2545.4624 753.2215 -417.6792 576.2544 0 -2062.0118293 5.747E-9 8.394E-6 17.6747017,-10.8285903,-6.8461115,20.2022801,-13.6422909,0.4329776 C01 [X(C20H20Cl2N4O2)] -0.1810571 2.9032636 -1.3514446 @ 0.000001058 0.000000127 0.000002361 0.000000735 -0.000005723 -0.000006557 -0.000017379 -0.000030772 0.000018369 -0.000006713 0.000007793 0.000002217 0.000019460 -0.000015070 -0.000004097 -0.000032430 -0.000018317 -0.000015094 -0.000009966 -0.000000794 0.000009017 0.000009164 0.000019414 -0.000008722 0.000010445 -0.000010103 0.000000236 0.000003149 0.000003822 0.000005180 -0.000013104 0.000000567 -0.000012832 0.000002945 -0.000007454 0.000005901 0.000011741 0.000043597 -0.000013238 0.000018621 -0.000001612 0.000020341 0.000000434 -0.000008289 -0.000000438 -0.000014367 0.000000345 -0.000006916 0.000006029 0.000007855 0.000001910 0.000016415 -0.000002502 0.000002739 -0.000003822 0.000004149 -0.000000021 0.000000872 -0.000000005 0.000007701 -0.000007631 0.000000581 0.000001251 -0.000000386 -0.000008877 -0.000003899 0.000005956 0.000002719 -0.000000503 -0.000003540 -0.000001847 -0.000002274 -0.000001046 0.000001791 -0.000002378 0.000003291 0.000003050 -0.000001687 0.000001117 -0.000003958 0.000001760 0.000001835 0.000000945 -0.000006607 -0.000000843 0.000000248 0.000001910 -0.000002547 0.000001216 0.000004379 -0.000002857 0.000002880 0.000002438 -0.000003989 -0.000000231 0.000000604 0.000001628 -0.000001971 0.000010484 0.000004491 0.000005815 0.000005389 0.000001500 -0.000005974 -0.000005254 -0.000002046 0.000000695 -0.000006364 -0.000001375 0.000001109 0.000002150 0.000000366 0.000007406 0.000003940 0.000000557 -0.000000359 0.000001569 -0.000001280 0.000001251 -0.000000346 0.000007547 0.000005511 -0.000001886 0.000000431 0.000001115 -0.000001873 -0.000000393 0.000000101 0.000000896 0.000000046 -0.000000314 -0.000003075 -0.000001030 0.000000773 -0.000000066 -0.000002493 -0.000001471 -0.000004683 0.000000541 0.000000680 -0.000001006 -0.000001137 0.000000085 -0.000002924 399.1455999999997 AuxInfo=1/0/N:25,26,27,28,9,10,21,22,23,24,11,12,17,18,15,16,19,20,13,14,1,2,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:48ClClO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s10;s3s5s11;s4s6s12;;;s7s15;s8s16;s1s15;s2s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000241696 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H20Cl2N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.1455999999997 0 1 AuxInfo=1/0/N:25,26,27,28,9,10,21,22,23,24,11,12,17,18,15,16,19,20,13,14,1,2,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:48ClClO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s10;s3s5s11;s4s6s12;;;s7s15;s8s16;s1s15;s2s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3785.inp" -scrdir="/scratch/" chk=000241696-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 000241696 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 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000223 0.000052 0.075749 0.024876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328817e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2675.3594048821 336 776 336 109 109 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 0 399.1455999999997 AuxInfo=1/0/N:25,26,27,28,9,10,21,22,23,24,11,12,17,18,15,16,19,20,13,14,1,2,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:48ClClO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s10;s3s5s11;s4s6s12;;;s7s15;s8s16;s1s15;s2s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.860122 0.000000 7.211820 4.422612 0.000000 12.298274 7.250690 5.096707 0.000000 5.196943 5.485618 2.328920 7.288157 0.000000 10.017224 5.211668 2.853565 2.349613 5.147872 0.000000 4.460085 4.633457 2.768469 7.849366 1.385715 5.559119 0.000000 10.400466 4.479373 3.562399 2.792319 5.874419 1.386316 6.006187 0.000000 8.962576 7.011508 2.823561 4.510467 3.810400 3.343241 4.957574 4.612118 0.000000 9.559822 7.253759 3.140540 3.818430 4.473511 2.927432 5.461787 4.309022 1.552301 0.000000 7.494053 6.738048 2.465958 5.841498 2.465740 4.231240 3.765130 5.363804 1.544721 2.588089 0.000000 10.915015 7.558004 4.032810 2.434547 5.788083 2.500218 6.647177 3.788709 2.593495 1.546414 3.950656 0.000000 6.580011 5.350532 1.263097 5.926974 1.395804 3.868009 2.410753 4.741705 2.547575 3.199153 1.535067 4.432272 0.000000 11.100823 6.598546 3.916026 1.260736 6.059098 1.401550 6.670576 2.409069 3.379266 2.672081 4.632240 1.544273 4.695218 0.000000 2.831822 5.102497 5.037562 9.991957 3.669473 7.652552 2.407664 7.836665 7.364539 7.815140 6.127301 8.967062 4.818339 8.869291 0.000000 10.202693 2.836837 4.627922 5.065012 6.597895 3.663277 6.235593 2.405757 6.518801 6.435595 6.882629 6.151273 5.850046 4.814728 7.437872 0.000000 3.145970 5.358200 4.080824 9.164374 2.309770 6.873462 1.316287 7.281867 6.101363 6.648446 4.770793 7.902966 3.591241 7.980902 1.468099 7.315456 0.000000 9.536651 3.159583 3.293401 4.107726 5.433767 2.303695 5.291614 1.321427 5.078830 4.978805 5.481225 4.800346 4.533955 3.589860 6.869514 1.469765 6.492328 0.000000 1.836461 6.288261 6.418592 11.404040 4.837672 9.067826 3.710249 9.252021 8.620786 9.104142 7.296805 10.313847 6.092476 10.270884 1.420063 8.763203 2.527926 8.263563 0.000000 9.650202 1.841605 5.113543 6.447176 6.725833 4.837677 6.099761 3.713880 7.359734 7.411819 7.465342 7.333419 6.249699 6.094383 6.865269 1.419932 6.998534 2.534011 8.089554 0.000000 4.141101 3.973765 4.943565 9.565283 4.234189 7.229520 2.848699 7.182185 7.577345 7.897429 6.551604 8.863033 5.086190 8.536758 1.428236 6.444166 2.517102 6.090213 2.430652 5.729558 0.000000 11.628637 4.142313 5.814892 4.974780 7.910301 4.230403 7.626151 2.844630 7.356076 7.145263 7.938746 6.565332 7.050273 5.082872 8.856045 1.429219 8.730456 2.521842 10.174850 2.423777 7.832112 0.000000 2.776734 6.576673 7.470795 12.312028 6.115835 9.968845 4.885961 9.997920 9.842209 10.263190 8.581134 11.396602 7.296496 11.231907 2.478498 9.211165 3.827031 8.912012 1.406410 8.365333 2.829738 10.582630 0.000000 10.571090 2.775397 6.515952 7.501050 8.049581 6.116645 7.331667 4.889496 8.739999 8.779967 8.861147 8.614323 7.636890 7.298314 7.809919 2.483845 8.121656 3.835438 8.923712 1.407109 6.569713 2.826309 9.010792 0.000000 4.640036 4.383540 6.230951 10.611668 5.638982 8.311094 4.253555 8.097140 8.929217 9.195338 7.945965 10.086290 6.465890 9.652583 2.467980 7.013684 3.809504 6.919198 2.804169 6.082978 1.405093 8.328190 2.451710 6.657861 0.000000 12.416516 4.639570 7.078448 6.260003 9.066816 5.635566 8.649787 4.249868 8.731160 8.548000 9.261983 7.957757 8.305340 6.461617 9.618349 2.472750 9.663300 3.816074 10.863096 2.798898 8.477690 1.405381 11.114732 2.447997 8.770432 0.000000 4.101104 5.740848 7.386060 11.946445 6.447891 9.627086 5.098920 9.475960 9.976193 10.300528 8.863093 11.290108 7.452453 10.948662 2.854999 8.418757 4.323069 8.311143 2.428953 7.456020 2.445526 9.731913 1.412918 7.959242 1.417249 10.137635 0.000000 11.938380 4.101860 7.383631 7.418567 9.133713 6.449837 8.526727 5.102077 9.353974 9.284851 9.677764 8.887853 8.566971 7.453997 9.157859 2.864932 9.398872 4.334655 10.301953 2.429770 7.926764 2.447414 10.401537 1.412607 8.027452 1.417404 9.334185 0.000000 9.634250 8.020515 3.900053 4.936239 4.613472 4.203638 5.856107 5.471546 1.106603 2.179529 2.171638 2.966114 3.483236 3.960116 8.245273 7.453287 6.919059 6.038694 9.445186 8.331775 8.553449 8.208848 10.711101 9.692261 9.921963 9.580403 10.922688 10.256752 0.000000 9.172500 6.371045 2.640968 4.053381 4.026211 2.791760 5.006131 3.903289 1.105909 2.196157 2.169574 2.715833 2.709039 2.997516 7.372562 5.735347 6.211099 4.354592 8.679341 6.596362 7.439805 6.537554 9.833942 7.943145 8.744214 7.887735 9.859207 8.515091 1.771318 0.000000 9.840580 8.243309 4.012389 4.587132 4.936460 3.986493 6.016919 5.364556 2.175221 1.108244 2.963461 2.165719 3.826056 3.562756 8.331310 7.500483 7.101594 6.047096 9.546553 8.463732 8.540905 8.194198 10.751559 9.834441 9.857209 9.595720 10.888475 10.344165 2.398668 3.077939 0.000000 8.921929 6.584265 2.565321 4.086370 3.983675 2.731078 4.788472 4.011122 2.199260 1.106405 2.702767 2.184750 2.796147 2.878022 7.051809 5.942343 5.981448 4.499152 8.352670 6.829013 7.060090 6.751419 9.455968 8.202080 8.321015 8.130842 9.438210 8.778976 3.081391 2.702945 1.767057 0.000000 7.414029 7.504608 3.179624 6.424785 2.740539 4.932605 4.064086 6.136733 2.191992 2.771735 1.109543 4.285703 2.172724 5.207522 6.314072 7.710575 4.915465 6.290349 7.387654 8.288156 6.871040 8.765668 8.709149 9.691172 8.266395 10.101484 9.094691 10.522294 2.591711 3.092385 2.741665 2.821700 0.000000 7.381960 7.096985 3.176256 6.556246 2.710124 5.002024 4.027828 6.045889 2.190532 3.531989 1.108909 4.773311 2.162414 5.406984 6.265692 7.424148 4.871895 6.090600 7.342887 7.918428 6.815233 8.502601 8.660277 9.282157 8.208112 9.784981 9.039519 10.139503 2.425534 2.575698 3.857057 3.781742 1.777618 0.000000 11.518260 8.216837 4.800059 2.671932 6.507288 3.172580 7.319930 4.343960 3.525542 2.185391 4.764605 1.107292 5.212209 2.116686 9.577322 6.693426 8.550762 5.406709 10.908512 7.911480 9.445835 6.997431 11.964518 9.152158 10.631876 8.360546 11.835074 9.349705 3.837335 3.791033 2.397190 2.597558 4.904104 5.662187 0.000000 11.565025 8.279800 4.752963 2.661487 6.382856 3.233664 7.349298 4.434836 2.770002 2.193353 4.282015 1.107496 5.020861 2.133372 9.718933 6.804759 8.588600 5.497857 11.052029 8.013130 9.676778 7.133671 12.176983 9.267578 10.928603 8.504965 12.117411 9.484681 2.739416 2.830367 2.588822 3.102659 4.656183 4.913696 1.760889 0.000000 4.938466 6.448806 3.237708 7.989973 1.032634 5.965004 2.112442 6.788077 4.092856 4.872042 2.576589 6.289738 2.098383 6.748435 4.006550 7.601687 2.541079 6.417247 4.957052 7.729068 4.843747 8.902508 6.321298 9.043159 6.225292 10.069236 6.859042 10.137581 4.701531 4.467004 5.152791 4.519114 2.591806 2.553496 6.998266 6.786767 0.000000 9.026491 4.910350 1.837207 3.277112 4.112580 1.040811 4.573235 2.098462 2.728555 2.500156 3.337196 2.672649 2.839279 2.137357 6.742132 3.964278 5.888640 2.496636 8.147492 4.917669 6.435039 4.812242 9.110454 6.283770 7.597902 6.193255 8.864083 6.827028 3.736417 2.295580 3.576473 2.124927 4.045671 4.147546 3.433105 3.463796 4.932457 0.000000 2.635242 6.414307 4.725252 9.797736 2.578723 7.573532 2.133143 8.110899 6.327540 6.971153 4.867524 8.332084 3.972240 8.580061 2.205597 8.309889 1.106230 7.411440 2.738513 8.044052 3.492586 9.716711 4.142366 9.182748 4.671039 10.687807 4.932004 10.454005 7.016664 6.559326 7.292727 6.402136 4.860240 4.817168 8.983004 8.944902 2.342723 6.554605 0.000000 8.439961 2.666404 2.438543 4.739480 4.417878 2.564638 4.198314 2.134305 4.676920 4.726465 4.788872 4.898021 3.656428 3.963595 5.796424 2.210887 5.391196 1.102124 7.198565 2.757408 5.091073 3.497394 7.902610 4.161860 6.020336 4.680622 7.385238 4.950807 5.703428 4.044838 5.765524 4.142809 5.581563 5.373797 5.570241 5.642332 5.420706 2.282520 6.315253 0.000000 4.995856 3.086943 4.057884 8.510259 3.809024 6.183616 2.488624 6.093338 6.796993 7.058215 5.923318 7.923914 4.403880 7.511551 2.164905 5.397027 2.700606 5.000561 3.415270 4.780398 1.094717 6.792378 3.924255 5.736571 2.183649 7.505767 3.446302 7.055162 7.815177 6.590101 7.776697 6.216663 6.336344 6.278306 8.512196 8.749698 4.598943 5.431264 3.795393 4.007234 0.000000 12.163842 4.993517 5.864020 4.082065 8.093426 3.794048 7.980638 2.470118 7.024394 6.697747 7.798613 5.918214 7.086085 4.389534 9.433489 2.157822 9.163473 2.693897 10.795276 3.405462 8.501810 1.094769 11.300790 3.920743 9.109556 2.188257 10.522924 3.450464 7.805499 6.226533 7.715384 6.409309 8.600302 8.407760 6.281877 6.426073 9.055648 4.564564 10.100938 3.785798 7.429548 0.000000 2.876409 7.628444 8.493875 13.379787 7.007906 11.036700 5.846238 11.086682 10.782118 11.228754 9.467999 12.404809 8.245904 12.286014 3.461462 10.291181 4.698322 10.003310 2.171235 9.417126 3.923067 11.657825 1.093397 10.013844 3.448854 12.160629 2.186595 11.407061 11.614675 10.809581 11.670510 10.434492 9.541355 9.495235 12.967222 13.173226 7.105638 10.163055 4.823536 8.991142 5.017492 12.387427 0.000000 10.324517 2.869341 7.062806 8.523492 8.346490 7.008614 7.488644 5.850233 9.436337 9.551063 9.408568 9.505089 8.104997 8.248191 7.633776 3.465363 8.123725 4.705259 8.624668 2.171917 6.340613 3.919910 8.561359 1.093709 6.224177 3.446334 7.435390 2.186367 10.403384 8.662245 10.592126 8.929776 10.222934 9.772696 10.066823 10.174767 9.312695 7.066009 9.185947 4.843039 5.646992 5.014195 9.512511 0.000000 5.734506 3.938828 6.489938 10.487589 6.269402 8.255144 4.901137 7.870858 9.276071 9.455818 8.438743 10.203904 6.918056 9.620927 3.455269 6.529522 4.682991 6.642542 3.898675 5.488802 2.167212 7.760934 3.444039 5.896829 1.094513 8.068159 2.183167 7.237882 10.307447 9.005568 10.184552 8.558606 8.827189 8.765400 10.719697 11.070860 6.965634 7.652578 5.626341 5.863926 2.515451 8.607629 4.356684 5.390701 0.000000 13.502121 5.734653 7.981628 6.516799 10.044944 6.265189 9.683746 4.895391 9.437857 9.185146 10.087310 8.441770 9.214592 6.911542 10.701635 3.460048 10.723612 4.689440 11.951389 3.894046 9.560913 2.168743 12.196967 3.440618 9.839412 1.095154 11.203181 2.181782 10.233892 8.587568 10.211383 8.828437 10.922134 10.624746 8.772469 8.927996 11.041280 6.937269 11.740743 5.634594 8.584718 2.523951 13.240849 4.354519 9.113582 0.000000 4.948088 6.324190 8.373252 12.790079 7.529590 10.496086 6.171395 10.251325 11.011846 11.302551 9.931441 12.243849 8.502281 11.835815 3.949929 9.014099 5.418005 9.048318 3.420373 7.952545 3.439775 10.265726 2.171566 8.286610 2.187038 10.542615 1.094943 9.633807 11.972982 10.863315 11.907236 10.418751 10.173015 10.116163 12.767691 13.088786 7.953651 9.780664 6.008376 8.183159 4.357326 11.113367 2.513460 7.651633 2.523375 11.583556 0.000000 12.706121 4.948018 8.455050 8.405023 10.147254 7.531443 9.482487 6.174143 10.442031 10.376691 10.755072 9.954319 9.626821 8.503181 9.951640 3.960040 10.291642 5.429771 11.026545 3.422270 8.674236 3.442390 11.015745 2.172981 8.632683 2.188884 9.878095 1.095120 11.336752 9.591043 11.434407 9.867667 11.603058 11.196126 10.395961 10.536415 11.146922 7.921868 11.354599 6.027947 7.870539 4.363424 11.983060 2.515448 7.770125 2.523191 10.072609 0.000000 C20H20Cl2N4O2 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 0 399.1455999999997 AuxInfo=1/0/N:25,26,27,28,9,10,21,22,23,24,11,12,17,18,15,16,19,20,13,14,1,2,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1,28.1/rA:48ClClO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s10;s3s5s11;s4s6s12;;;s7s15;s8s16;s1s15;s2s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1622841 0.0819628 0.0555388 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= 23436 NPrTT= 118016 LenC2= 17916 LenP2D= 52493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.55D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 304 304 304 304 304 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2061.46835777420 -2060.69982747537 0.768530298837 -2061.56471397680 -0.864886501436 -2061.92733677367 -0.362622796867 -2061.94704767793 -0.019710904255 -2062.00720967736 -0.060161999436 -2062.01083778541 -0.003628108050 -2062.01143898788 -0.000601202470 -2062.01157389679 -0.000134908905 -2062.01158258916 -0.000008692376 -2062.01180735660 -0.000224767438 -2062.01181550080 -0.000008144205 -2062.01181035901 0.000005141792 -2062.01181664112 -0.000006282110 -2062.01181684955 -0.000000208430 -2062.01181685642 -0.000000006869 -2062.01181685672 -0.000000000298 -2062.01181685677 -0.000000000050 -2062.01181685679 -0.000000000024 -2062.01181686 19 2.053891986595e+03 -1.019751054921e+04 3.406247340881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 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= 939523276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 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= 2.47D-14 1.00D-09 XBig12= 9.92D+02 1.90D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 3.30D+02 2.26D+00. 144 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.94D+00 1.44D-01. 144 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.69D-03 2.35D-03. 112 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 3.00D-07 3.60D-05. 18 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 2.10D-11 3.88D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 3.08D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 709 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.341 44.254 412.349 -9.303 10.864 130.153 745.073 107.765 773.505 -28.106 23.739 210.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7247.700S 2018-01-19T10:58:53.000+01:00 -100.72154 -100.69983 -18.77423 -18.71876 -14.09594 -14.06804 -14.03916 -14.02773 -10.03924 -9.98874 -9.98709 -9.97084 -9.96361 -9.95147 -9.93988 -9.93563 -9.93399 -9.92751 -9.92708 -9.92672 -9.92559 -9.91705 -9.91532 -9.91257 -9.90962 -9.90685 -9.90500 -9.90406 -9.20054 -9.17880 -7.02612 -7.01259 -7.01243 -7.00435 -6.99098 -6.99066 -0.99892 -0.95031 -0.94542 -0.89989 -0.83370 -0.80977 -0.80646 -0.77501 -0.76752 -0.75268 -0.74618 -0.71742 -0.69818 -0.68604 -0.68105 -0.66372 -0.63683 -0.60905 -0.58989 -0.57681 -0.57394 -0.55600 -0.54753 -0.54034 -0.52847 -0.51792 -0.50586 -0.47993 -0.47647 -0.46783 -0.44982 -0.44697 -0.43606 -0.42353 -0.42232 -0.41229 -0.40944 -0.40588 -0.40186 -0.40007 -0.39787 -0.38796 -0.38270 -0.37694 -0.37663 -0.37168 -0.36757 -0.35597 -0.34421 -0.34117 -0.33687 -0.33331 -0.33171 -0.31962 -0.31266 -0.31176 -0.30947 -0.30635 -0.30507 -0.29031 -0.28549 -0.28159 -0.27788 -0.26693 -0.26041 -0.24472 -0.24190 -0.24072 -0.22267 -0.21922 -0.21488 -0.18582 -0.18450 -0.11192 -0.07871 -0.06050 -0.05292 -0.03868 -0.03592 -0.01983 -0.01692 -0.00920 0.01511 0.01703 0.05657 0.06638 0.08211 0.08580 0.10013 0.10703 0.10767 0.11108 0.11698 0.12232 0.12317 0.12518 0.12663 0.12886 0.13624 0.13719 0.14344 0.14439 0.14756 0.15675 0.16122 0.16284 0.16401 0.17603 0.18167 0.18933 0.19321 0.19515 0.19983 0.20843 0.21546 0.22129 0.22584 0.23305 0.23967 0.24257 0.24387 0.25040 0.26046 0.26128 0.26513 0.26925 0.26989 0.27509 0.27713 0.28516 0.29460 0.29945 0.30831 0.31235 0.31499 0.31587 0.32053 0.33591 0.33731 0.33896 0.34348 0.34514 0.34869 0.35376 0.35590 0.36010 0.36264 0.36743 0.37066 0.37226 0.37321 0.37720 0.38107 0.38460 0.38637 0.39230 0.39408 0.39578 0.39755 0.40171 0.40485 0.40539 0.41558 0.42065 0.42298 0.42831 0.44213 0.44766 0.44914 0.46096 0.46861 0.47386 0.47896 0.48088 0.48677 0.49458 0.51017 0.51543 0.51828 0.53017 0.53237 0.54622 0.55004 0.56582 0.57686 0.58523 0.59601 0.60121 0.60599 0.61480 0.62415 0.63351 0.63629 0.64503 0.65137 0.65519 0.66392 0.67003 0.67928 0.68304 0.69050 0.69234 0.70950 0.71788 0.72789 0.74849 0.75269 0.77049 0.77111 0.79270 0.80334 0.81079 0.82888 0.84286 0.85724 0.86702 0.87938 0.88692 0.89606 0.91177 0.91327 0.92741 0.93627 0.95553 0.96532 0.98100 0.99590 1.00230 1.01160 1.01784 1.02370 1.02804 1.03866 1.05198 1.06179 1.07153 1.09482 1.10010 1.10902 1.12058 1.13368 1.15940 1.16180 1.16901 1.18805 1.19296 1.20236 1.22602 1.22915 1.25713 1.29383 1.29883 1.30872 1.32155 1.34886 1.38848 1.44113 1.45269 1.46981 1.50361 1.53130 1.57697 1.71022 1.75415 5.86076 5.88699 5.89551 5.91294 5.93981 5.97918 8.80723 8.82542 22.24785 22.27326 22.38914 22.43790 22.50019 22.52259 22.52659 22.54838 22.56998 22.57441 22.59816 22.61563 22.64343 22.64980 22.66495 22.66613 22.66963 22.69499 22.75583 22.77637 31.41228 31.46600 31.50893 31.55916 41.53651 41.57522 217.71007 217.72713 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 Cl Cl O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.066076 -0.083184 -0.257486 -0.235590 -0.387113 -0.411206 0.047929 0.022318 -0.398580 -0.413030 -0.570413 -0.499007 0.308916 0.178480 0.518084 0.516307 -0.365612 -0.391544 -0.283775 -0.282263 -0.339925 -0.356528 -0.224375 -0.232502 -0.230331 -0.230621 -0.216506 -0.224543 0.218896 0.235303 0.211087 0.228527 0.243512 0.252113 0.246417 0.234856 0.296477 0.382952 0.233132 0.275857 0.291774 0.294171 0.259552 0.251845 0.245885 0.232716 0.240141 0.232964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N N N C C C C C C C C C C C C C C C C C C C C -0.066076 -0.083184 -0.257486 -0.235590 -0.090636 -0.028254 0.047929 0.022318 0.055619 0.026583 -0.074788 -0.017734 0.308916 0.178480 0.518084 0.516307 -0.132479 -0.115688 -0.283775 -0.282263 -0.048151 -0.062357 0.035177 0.019344 0.015553 0.002095 0.023634 0.008421 0.00000 2.99247940e+00 -1.11106861e+00 -3.14777230e-01 3.99340755e+02 4.42541552e+01 4.12348882e+02 -9.30341010e+00 1.08640513e+01 1.30152943e+02 -3.8447 -1.2831 -0.0013 -0.0008 -0.0007 4.1577 11.2388 16.9794 19.4036 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 11.0844 16.8973 19.3728 27.2499 38.3796 51.9184 55.9826 69.7643 75.9390 84.8160 113.3014 130.0796 139.7063 168.3203 172.9140 178.6363 182.3053 186.2180 212.7152 227.1078 234.6573 255.4980 279.6330 314.7530 322.9644 324.4550 334.8696 343.2032 351.3174 383.3829 405.3323 447.3302 455.4575 456.7982 468.3853 501.9437 523.7581 531.4105 543.9777 567.2367 578.7025 584.3860 624.0696 632.0795 640.5222 656.2442 686.4703 687.4686 726.2576 727.1616 763.8567 770.0686 781.4678 813.9446 832.8551 842.9889 874.1339 879.5925 882.7328 898.0021 926.5299 950.9605 957.0252 959.5109 969.3352 975.2310 1002.2639 1003.4622 1007.0858 1009.1191 1010.3722 1027.1919 1036.7396 1037.7005 1044.2253 1071.8113 1081.1140 1095.8618 1122.5044 1125.6925 1150.8300 1168.9871 1172.8417 1174.1239 1197.6294 1219.9611 1226.9929 1237.7537 1254.8839 1284.1130 1286.1000 1289.5242 1316.5856 1322.1557 1327.1238 1336.8966 1341.3116 1365.5312 1380.6884 1381.4814 1424.1531 1426.3779 1438.1804 1442.7878 1460.0491 1460.1808 1473.6615 1490.6412 1509.1056 1542.7489 1558.2700 1562.4164 1579.1751 1585.8387 1604.7628 1605.5725 1623.6490 1625.9736 2969.5904 2983.1033 2995.1043 2998.1642 3012.0315 3022.1868 3032.3687 3047.2811 3061.8505 3065.6392 3136.2380 3143.3317 3151.3179 3155.4160 3164.3383 3169.1388 3175.4034 3180.2841 3217.6223 3371.1832 10.1802 7.0249 7.5725 8.4164 7.5879 5.9807 4.7473 4.5542 7.8408 5.0104 7.1107 4.7235 5.3646 11.1009 4.7552 5.0794 6.4575 5.8660 2.3336 2.9328 3.3909 3.1805 3.0962 4.0328 5.0184 4.3547 5.4381 6.0213 7.7153 6.4148 7.6330 5.8097 3.4221 3.3920 5.8916 5.6622 3.0760 3.3569 3.0116 3.6770 4.7252 4.3210 6.1818 5.1444 1.2018 3.0729 6.6000 6.3153 3.8663 3.8227 1.2477 1.2421 1.6018 2.9022 4.0134 3.8759 1.3128 1.4097 1.3397 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