Gaussian 09 GINC-KIMIK2032 CBGUSER 000240063 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.22769999999974 0 1 AuxInfo=1/0/N:15,25,24,23,22,14,13,27,26,12,17,16,9,11,21,20,10,19,18,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:47OOO1O1NNNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s9s11;s10;s11s13;s9;s7;s8;s3s5s7;s4s6s8;s1s16;s2s17;s20;s21;s22;s23;s1s24;s2s25;s12;s13;s14;s5;s15;s15;s15;s6;s16;s16;s17;s17;s7;s8;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31556.inp" -scrdir="/scratch/" chk=000240063.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 000240063 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 20 21 22 22 23 23 24 24 25 25 26 27 20 26 21 27 18 19 10 18 31 11 19 35 16 18 40 17 19 41 10 12 15 13 12 14 28 14 29 30 32 33 34 20 36 37 21 38 39 22 23 24 42 25 43 26 44 27 45 46 47 1.4051 1.3968 1.4052 1.3967 1.2182 1.2174 1.438 1.4159 1.0191 1.4329 1.4178 1.0205 1.4877 1.4302 1.0203 1.4873 1.4275 1.0197 1.4176 1.3982 1.4958 1.4064 1.4094 1.404 1.0875 1.3913 1.0974 1.097 1.0997 1.099 1.0995 1.484 1.1182 1.1262 1.484 1.1261 1.1184 1.373 1.373 1.4419 1.072 1.4419 1.0721 1.3708 1.0727 1.3709 1.0728 1.0673 1.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 10 10 18 11 11 19 16 16 18 17 17 19 10 10 12 5 5 9 6 6 12 9 9 11 10 10 14 11 11 13 9 9 9 32 32 33 7 7 7 20 20 36 8 8 8 21 21 38 3 3 5 4 4 6 1 1 16 2 2 17 20 20 24 21 21 25 22 22 26 23 23 27 1 1 24 2 2 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 26 27 18 31 31 19 35 35 18 40 40 19 41 41 12 15 15 9 13 13 12 14 14 11 28 28 14 29 29 13 30 30 32 33 34 33 34 34 20 36 37 36 37 37 21 38 39 38 39 39 5 7 7 6 8 8 16 22 22 17 23 23 24 42 42 25 43 43 26 44 44 27 45 45 24 46 46 25 47 47 105.735 105.7293 122.6899 115.622 119.1815 124.4814 115.6073 119.2334 116.3565 113.5135 118.6352 116.587 113.7872 119.0936 119.009 121.7105 119.2804 119.5867 120.3371 120.0267 116.9936 122.7538 120.2346 120.5004 119.1401 120.3586 120.6843 119.8874 119.4231 119.5356 120.6778 119.786 111.6185 111.5723 112.2132 108.5245 106.214 106.3926 112.1416 107.3567 109.7269 110.416 110.5068 106.4899 112.0222 109.7544 107.4051 110.518 110.4427 106.5037 124.3001 121.8391 113.8237 124.3511 121.8835 113.666 114.6037 110.1802 135.2146 114.5929 110.1857 135.2199 106.7681 128.0294 125.199 106.763 128.0368 125.1966 106.781 125.1934 128.0254 106.7823 125.1965 128.0211 110.5355 113.1293 136.3352 110.5395 113.1262 136.3342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 20 20 27 27 21 21 18 18 31 31 10 10 31 31 19 19 35 35 11 11 35 35 18 18 18 40 40 40 16 16 40 40 19 19 19 41 41 41 17 17 41 41 12 12 15 15 10 10 15 15 10 10 10 12 12 12 5 5 9 9 6 6 14 14 6 6 12 12 10 10 29 29 7 7 36 36 37 37 8 8 38 38 39 39 1 1 16 16 2 2 17 17 20 20 42 42 21 21 43 43 22 22 44 44 23 23 45 45 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 20 20 26 26 21 21 27 27 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 19 19 19 19 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 16 22 24 46 17 23 25 47 9 13 9 13 3 7 3 7 12 14 12 14 4 8 4 8 20 36 37 20 36 37 3 5 3 5 21 38 39 21 38 39 4 6 4 6 5 13 5 13 11 28 11 28 32 33 34 32 33 34 14 29 14 29 9 28 9 28 13 30 13 30 11 30 11 30 1 22 1 22 1 22 2 23 2 23 2 23 24 42 24 42 25 43 25 43 26 44 26 44 27 45 27 45 1 46 1 46 2 47 2 47 179.7017 0.0805 -0.125 179.8439 179.6994 0.0818 -0.1229 179.8464 149.35 -33.2107 -12.5096 164.9297 9.0907 -168.7249 170.3346 -7.4811 170.5944 -10.9472 0.1394 178.5978 2.5348 -173.8885 172.668 -3.7553 106.4865 -132.0637 -16.7228 -36.5317 84.9181 -159.7409 16.6782 -165.4458 157.7399 -24.3841 106.9278 -16.2326 -131.6304 -37.6415 -160.8019 83.8003 16.5402 -166.9373 159.1625 -24.3149 176.2746 -1.1728 -3.5848 178.9679 0.9534 -179.3849 -179.1838 0.4779 -54.3838 67.229 -173.4793 125.7572 -112.6299 6.6618 -176.7483 4.0838 0.6796 -178.4882 178.2623 -1.3952 -0.237 -179.8946 -178.6837 1.5847 -0.2737 179.9947 0.0485 179.7825 179.2202 -1.0458 -103.1043 76.391 137.2185 -43.2863 19.6649 -160.8399 -102.4343 77.0562 20.294 -160.2155 137.888 -42.6216 -0.0095 -179.3548 -179.5206 1.1341 -0.0134 -179.3536 -179.5198 1.1401 -0.067 -179.9295 179.3019 -0.5606 -0.0619 -179.9206 179.3021 -0.5566 0.1201 -179.8383 179.9775 0.019 0.1157 -179.8434 179.9691 0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 105738 LenC2= 14129 LenP2D= 43204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.60D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00228 0.00281 0.00540 0.00696 0.00857 0.00933 0.00987 0.01084 0.01238 0.01275 0.01323 0.01366 0.01396 0.01476 0.01513 0.01541 0.01587 0.01781 0.01791 0.01853 0.01868 0.01884 0.01963 0.02008 0.02028 0.02053 0.02107 0.02107 0.02128 0.02153 0.02170 0.02314 0.02317 0.03167 0.04923 0.05014 0.05065 0.05338 0.05614 0.06505 0.06564 0.07026 0.07234 0.10110 0.10137 0.13200 0.13372 0.14998 0.15939 0.15988 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16004 0.16020 0.16026 0.16050 0.16069 0.21739 0.22017 0.22099 0.22197 0.22222 0.22373 0.22456 0.23001 0.23281 0.23524 0.24041 0.24636 0.24702 0.24817 0.24993 0.25001 0.25037 0.25172 0.26103 0.28561 0.30946 0.31431 0.31729 0.31783 0.32838 0.33215 0.33563 0.33688 0.33700 0.33748 0.33795 0.33940 0.34165 0.34570 0.35077 0.35111 0.36847 0.36887 0.36938 0.36975 0.37300 0.37479 0.37567 0.37767 0.38840 0.39664 0.40661 0.41016 0.41156 0.41927 0.42204 0.42258 0.42379 0.43735 0.43739 0.44011 0.44256 0.44330 0.44449 0.44546 0.44722 0.45392 0.46950 0.47780 0.47848 0.50101 0.50379 0.51764 0.58636 0.85999 0.96359 RFO step: Lambda=-3.82876399D-08. 1 2 3 0.00117782 0.00000119 0.00000000 0.00000059 0.00000011 0.00000011 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 2.67316 2.65788 2.67301 2.65783 2.39639 2.39663 2.69465 2.65205 1.92900 2.69304 2.65036 1.93122 2.78035 2.64774 1.92893 2.78021 2.64732 1.92884 2.70288 2.66430 2.87324 2.68011 2.68273 2.67880 2.07671 2.66090 2.06237 2.06179 2.09647 2.09644 2.08339 2.83181 2.09350 2.09027 2.83196 2.09038 2.09340 2.62185 2.62186 2.73996 2.05732 2.73998 2.05730 2.61469 2.05625 2.61471 2.05626 2.05288 2.05287 1.86321 1.86327 2.23373 2.01006 2.03927 2.23035 2.00582 2.04688 2.10361 2.05779 2.12108 2.10321 2.05843 2.12062 2.07026 2.11693 2.09599 2.05169 2.14540 2.08610 2.04736 2.16236 2.07346 2.12965 2.06612 2.08741 2.11344 2.07269 2.09705 2.09346 2.08508 2.10465 1.95708 1.95762 1.93448 1.88157 1.86408 1.86392 1.97635 1.93943 1.84258 1.88109 1.95088 1.87146 1.97726 1.84184 1.93911 1.95047 1.88106 1.87202 2.17969 2.12835 1.97514 2.17467 2.13055 1.97796 2.05183 1.90385 2.32723 2.05172 1.90386 2.32734 1.87555 2.19562 2.21200 1.87553 2.19554 2.21210 1.86249 2.21625 2.20445 1.86247 2.21627 2.20444 1.91967 2.01772 2.34580 1.91964 2.01770 2.34584 -3.12032 -0.00068 0.00292 -3.14026 -3.12058 -0.00052 0.00305 -3.13994 -3.13651 0.00862 -0.01331 3.13182 0.05010 -3.08947 -3.07283 0.07078 -3.13731 0.00674 -0.01369 3.13036 0.04301 -3.09568 -3.08024 0.06425 2.29420 -1.86889 0.15442 -0.80770 1.31239 -2.94749 0.06944 -3.07411 -3.11330 0.02633 2.27877 0.13945 -1.88395 -0.81719 -2.95651 1.30327 0.06966 -3.07475 -3.11922 0.01956 -3.13752 0.00066 0.00363 -3.14137 0.00146 -3.14090 -3.13970 0.00112 -1.06565 1.05450 3.13610 2.07551 -2.08753 -0.00593 3.13459 -0.00992 -0.00339 3.13527 -3.14014 0.00224 -0.00087 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0.00006 0.00015 -0.00012 -0.00007 -0.00014 -0.00010 0.00009 0.00004 0.00012 0.00008 -0.00057 -0.00040 -0.00061 -0.00044 -0.00053 -0.00036 -0.00027 0.00016 -0.00024 0.00020 -0.00028 0.00015 -0.00003 0.00003 -0.00019 -0.00013 0.00049 0.00019 0.00009 -0.00022 0.00018 -0.00003 0.00011 -0.00009 -0.00039 -0.00031 -0.00009 0.00000 -0.00026 -0.00009 -0.00005 0.00012 0.00015 0.00010 0.00006 0.00002 -0.00003 0.00003 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 0.00004 0.00000 -0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00004 -0.00006 -0.00002 0.00006 -0.00003 0.00001 0.00006 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00005 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00005 -0.00006 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00005 -0.00002 0.00007 0.00005 -0.00002 -0.00003 -0.00005 0.00002 0.00004 0.00003 -0.00005 -0.00007 0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00005 -0.00001 0.00006 -0.00005 0.00000 0.00005 -0.00005 0.00000 -0.00004 0.00005 0.00000 -0.00005 0.00005 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00015 -0.00012 0.00022 0.00006 -0.00025 -0.00043 0.00018 0.00015 -0.00156 -0.00167 -0.00202 -0.00214 0.00030 0.00029 0.00077 0.00077 -0.00005 -0.00010 0.00006 0.00002 0.00000 0.00002 -0.00012 -0.00010 0.00106 0.00106 0.00107 -0.00046 -0.00046 -0.00045 -0.00015 -0.00015 0.00142 0.00143 0.00076 0.00078 0.00071 0.00060 0.00062 0.00055 -0.00021 -0.00024 -0.00004 -0.00006 -0.00033 -0.00022 -0.00028 -0.00017 0.00011 -0.00002 0.00006 -0.00007 0.00144 0.00137 0.00143 0.00149 0.00142 0.00148 0.00024 0.00027 0.00013 0.00015 0.00004 0.00018 0.00009 0.00022 -0.00013 -0.00010 -0.00018 -0.00015 0.00007 0.00004 0.00005 0.00001 -0.00101 -0.00105 -0.00106 -0.00111 -0.00097 -0.00102 -0.00065 -0.00042 -0.00062 -0.00039 -0.00065 -0.00042 -0.00003 0.00014 0.00002 0.00018 0.00051 0.00029 0.00029 0.00007 0.00016 -0.00004 -0.00001 -0.00021 -0.00039 -0.00031 -0.00017 -0.00009 -0.00024 -0.00003 -0.00004 0.00017 0.00012 0.00016 0.00004 0.00008 2.67313 2.65791 2.67300 2.65787 2.39638 2.39660 2.69463 2.65208 1.92900 2.69299 2.65038 1.93122 2.78034 2.64775 1.92891 2.78020 2.64734 1.92883 2.70290 2.66429 2.87324 2.68010 2.68274 2.67880 2.07672 2.66092 2.06236 2.06179 2.09645 2.09645 2.08338 2.83182 2.09351 2.09026 2.83197 2.09037 2.09340 2.62186 2.62186 2.73995 2.05732 2.73997 2.05730 2.61468 2.05625 2.61470 2.05626 2.05288 2.05287 1.86318 1.86325 2.23374 2.01010 2.03920 2.23033 2.00588 2.04684 2.10362 2.05785 2.12107 2.10321 2.05846 2.12059 2.07026 2.11690 2.09602 2.05168 2.14542 2.08608 2.04741 2.16234 2.07344 2.12967 2.06613 2.08738 2.11345 2.07274 2.09699 2.09346 2.08510 2.10462 1.95704 1.95762 1.93449 1.88154 1.86410 1.86397 1.97633 1.93950 1.84263 1.88107 1.95085 1.87141 1.97728 1.84188 1.93914 1.95043 1.88099 1.87205 2.17969 2.12838 1.97511 2.17466 2.13059 1.97793 2.05185 1.90388 2.32717 2.05175 1.90387 2.32729 1.87554 2.19568 2.21195 1.87553 2.19560 2.21205 1.86248 2.21621 2.20449 1.86247 2.21623 2.20449 1.91969 2.01769 2.34581 1.91965 2.01767 2.34587 -3.12047 -0.00080 0.00314 -3.14020 -3.12083 -0.00096 0.00323 -3.13979 -3.13807 0.00695 -0.01534 3.12968 0.05040 -3.08918 -3.07206 0.07155 -3.13736 0.00664 -0.01363 3.13037 0.04301 -3.09566 -3.08036 0.06415 2.29526 -1.86783 0.15549 -0.80816 1.31193 -2.94794 0.06928 -3.07426 -3.11188 0.02776 2.27954 0.14023 -1.88324 -0.81659 -2.95589 1.30382 0.06944 -3.07499 -3.11926 0.01949 -3.13785 0.00044 0.00336 -3.14154 0.00157 -3.14093 -3.13964 0.00105 -1.06421 1.05587 3.13753 2.07700 -2.08611 -0.00445 3.13484 -0.00965 -0.00326 3.13543 -3.14009 0.00241 -0.00078 -3.14146 3.13711 -0.00752 -0.00204 3.13652 0.00408 -3.13444 -3.13457 0.01009 -1.12572 2.04435 3.00486 -0.10825 0.95276 -2.16035 -1.12340 2.04642 0.95448 -2.15889 3.00706 -0.10631 -0.00170 -3.13764 3.11318 -0.02277 -0.00154 -3.13783 3.11358 -0.02271 0.00358 -3.13769 3.13946 -0.00182 0.00348 -3.13792 3.13970 -0.00169 -0.00415 3.13965 3.13713 -0.00225 -0.00414 3.13926 3.13725 -0.00253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000009 0.006130 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.129886e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 20 21 22 22 23 23 24 24 25 25 26 27 20 26 21 27 18 19 10 18 31 11 19 35 16 18 40 17 19 41 10 12 15 13 12 14 28 14 29 30 32 33 34 20 36 37 21 38 39 22 23 24 42 25 43 26 44 27 45 46 47 1.4146 1.4065 1.4145 1.4065 1.2681 1.2682 1.4259 1.4034 1.0208 1.4251 1.4025 1.022 1.4713 1.4011 1.0207 1.4712 1.4009 1.0207 1.4303 1.4099 1.5205 1.4183 1.4196 1.4176 1.0989 1.4081 1.0914 1.0911 1.1094 1.1094 1.1025 1.4985 1.1078 1.1061 1.4986 1.1062 1.1078 1.3874 1.3874 1.4499 1.0887 1.4499 1.0887 1.3836 1.0881 1.3836 1.0881 1.0863 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 21 10 10 18 11 11 19 16 16 18 17 17 19 10 10 12 5 5 9 6 6 12 9 9 11 10 10 14 11 11 13 9 9 9 32 32 33 7 7 7 20 20 36 8 8 8 21 21 38 3 3 5 4 4 6 1 1 16 2 2 17 20 20 24 21 21 25 22 22 26 23 23 27 1 1 24 2 2 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 26 27 18 31 31 19 35 35 18 40 40 19 41 41 12 15 15 9 13 13 12 14 14 11 28 28 14 29 29 13 30 30 32 33 34 33 34 34 20 36 37 36 37 37 21 38 39 38 39 39 5 7 7 6 8 8 16 22 22 17 23 23 24 42 42 25 43 43 26 44 44 27 45 45 24 46 46 25 47 47 106.7541 106.7576 127.9831 115.1678 116.8414 127.7898 114.9252 117.2775 120.528 117.9028 121.5289 120.5051 117.9392 121.5024 118.6174 121.2912 120.0914 117.553 122.9223 119.5245 117.3052 123.8942 118.8005 122.02 118.3801 119.5999 121.091 118.7566 120.1522 119.9462 119.4661 120.5874 112.1323 112.1634 110.8378 107.8062 106.8037 106.7949 113.2364 111.1211 105.572 107.7788 111.777 107.2266 113.2887 105.5298 111.1028 111.7538 107.7766 107.2588 124.8873 121.9453 113.1673 124.5996 122.0715 113.3287 117.5612 109.0826 133.3403 117.5551 109.0829 133.3467 107.461 125.7999 126.7382 107.4598 125.7953 126.744 106.7127 126.9818 126.3055 106.7118 126.9831 126.3051 109.9891 115.6067 134.4042 109.9873 115.6058 134.4068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 20 20 27 27 21 21 18 18 31 31 10 10 31 31 19 19 35 35 11 11 35 35 18 18 18 40 40 40 16 16 40 40 19 19 19 41 41 41 17 17 41 41 12 12 15 15 10 10 15 15 10 10 10 12 12 12 5 5 9 9 6 6 14 14 6 6 12 12 10 10 29 29 7 7 36 36 37 37 8 8 38 38 39 39 1 1 16 16 2 2 17 17 20 20 42 42 21 21 43 43 22 22 44 44 23 23 45 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 20 20 26 26 21 21 27 27 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 19 19 19 19 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 16 22 24 46 17 23 25 47 9 13 9 13 3 7 3 7 12 14 12 14 4 8 4 8 20 36 37 20 36 37 3 5 3 5 21 38 39 21 38 39 4 6 4 6 5 13 5 13 11 28 11 28 32 33 34 32 33 34 14 29 14 29 9 28 9 28 13 30 13 30 11 30 11 30 1 22 1 22 1 22 2 23 2 23 2 23 24 42 24 42 25 43 25 43 26 44 26 44 27 45 27 45 1 46 1 46 2 47 2 -178.7814 -0.0391 0.1673 -179.9234 -178.7959 -0.03 0.1747 -179.9055 -179.7088 0.4939 -0.7629 179.4398 2.8704 -177.0138 -176.0605 4.0554 -179.7546 0.3862 -0.7844 179.3564 2.4645 -177.3695 -176.4848 3.6812 131.4483 -107.0796 8.8475 -46.2779 75.1942 -168.8786 3.9784 -176.1336 -178.3792 1.5088 130.5642 7.9897 -107.9426 -46.8213 -169.3958 74.6719 3.9909 -176.1703 -178.7182 1.1206 -179.7669 0.0375 0.2082 -179.9873 0.0836 -179.9606 -179.8918 0.064 -61.057 60.4185 179.6855 118.9177 -119.6067 -0.3397 179.5991 -0.5686 -0.1944 179.638 -179.9167 0.1281 -0.05 -180.0053 179.7509 -0.4252 -0.1063 179.7176 0.2296 -179.5923 -179.6005 0.5776 -64.4413 117.1931 172.2266 -6.1391 54.6451 -123.7205 -64.3286 117.2753 54.7232 -123.6729 172.3293 -6.0668 -0.0958 -179.7817 178.3711 -1.3149 -0.1171 -179.8008 178.3783 -1.3054 0.1959 -179.7744 179.8781 -0.0922 0.2213 -179.7719 179.9012 -0.0921 -0.2241 179.8904 179.7464 -0.1391 -0.2443 179.857 179.7491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.22769999999974 AuxInfo=1/0/N:15,25,24,23,22,14,13,27,26,12,17,16,9,11,21,20,10,19,18,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:47OOO1O1NNNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s9s11;s10;s11s13;s9;s7;s8;s3s5s7;s4s6s8;s1s16;s2s17;s20;s21;s22;s23;s1s24;s2s25;s12;s13;s14;s5;s15;s15;s15;s6;s16;s16;s17;s17;s7;s8;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.866825 0.000000 3.858465 9.551810 0.000000 9.633424 3.864186 6.638635 0.000000 4.908581 9.764635 2.330804 6.535225 0.000000 9.754274 4.919892 6.452858 2.332399 5.669429 0.000000 3.353257 11.588809 2.316844 8.520399 2.384598 7.914021 0.000000 11.645565 3.345215 8.464130 2.314252 7.944362 2.381717 10.133788 0.000000 7.298293 8.306959 4.230116 5.284895 2.467927 3.718260 4.771364 6.091118 0.000000 5.998364 8.423026 2.891540 5.209102 1.438020 4.232534 3.735869 6.516980 1.417638 0.000000 8.411633 5.983360 5.119760 2.921618 4.238006 1.432854 6.489632 3.745181 2.437498 2.801144 0.000000 8.394979 7.169223 5.170396 4.306580 3.739312 2.423331 6.064212 4.779560 1.398164 2.426309 1.409357 0.000000 6.035153 7.434293 2.812779 4.135718 2.467546 3.747367 4.402426 5.794751 2.446008 1.406381 2.415130 2.799547 0.000000 7.327392 6.149136 4.097328 2.806438 3.744089 2.490194 5.778749 4.413466 2.825974 2.431195 1.403993 2.439309 1.391312 0.000000 7.741114 9.575321 5.012000 6.702055 2.915035 4.917937 4.883415 7.257729 1.495810 2.544868 3.799942 2.497607 3.828139 4.321564 0.000000 2.431634 12.317976 2.770559 9.344691 3.726449 9.020398 1.487653 11.135553 6.135472 4.975962 7.620253 7.362074 5.361266 6.730494 6.353320 0.000000 12.406079 2.431495 9.313701 2.772794 9.072593 3.729309 11.157066 1.487336 7.405944 7.670912 4.990629 6.150078 6.771484 5.386216 8.645675 12.041726 0.000000 3.842737 10.180904 1.218171 7.096625 1.415895 6.571196 1.430243 8.745722 3.727316 2.504398 5.158501 4.897934 2.993161 4.368478 4.218420 2.479499 9.739514 0.000000 10.227495 3.840201 7.051633 1.217433 6.614763 1.417768 8.758206 1.427495 4.950724 5.203072 2.522560 3.755731 4.391294 3.003506 6.247139 9.727801 2.479995 7.358026 0.000000 1.405094 13.203586 3.762124 10.009835 4.484551 9.814847 2.465671 11.876076 6.951616 5.770158 8.412526 8.180796 6.106192 7.477173 7.153274 1.484008 12.758703 3.424102 10.462260 0.000000 13.236971 1.405160 9.940204 3.768822 9.834556 4.496958 11.842678 2.463631 8.130895 8.430790 5.768051 6.868871 7.554519 6.189083 9.326287 12.698979 1.483952 10.430582 3.426562 13.536463 0.000000 2.278285 14.420296 5.024169 11.111618 5.335354 10.811395 3.364922 12.913880 7.757469 6.695027 9.396553 9.042620 7.177165 8.550958 7.761959 2.641942 13.850388 4.493977 11.517996 1.373032 14.684861 0.000000 14.430733 2.278410 11.019597 5.033178 10.810882 5.353777 12.851116 3.367022 8.946976 9.393563 6.689680 7.636350 8.634035 7.277895 10.022276 13.760402 2.641934 11.461410 4.500358 14.657733 1.373025 15.797010 0.000000 2.274580 14.874410 5.775453 11.457236 6.175982 11.373625 4.488096 13.352350 8.556334 7.434849 9.997747 9.765138 7.750162 9.069812 8.683815 3.736854 14.211641 5.381958 11.961435 2.259789 15.130694 1.441907 16.305163 0.000000 14.840325 2.274584 11.340737 5.785029 11.352865 6.196518 13.250037 4.486314 9.609446 9.976649 7.416944 8.372833 9.181648 7.886824 10.692118 14.076597 3.736688 11.876225 5.386259 15.056028 2.259664 16.253497 1.441852 16.808642 0.000000 1.396822 13.964632 5.171092 10.598716 5.926223 10.756485 4.444144 12.607270 8.279064 7.036667 9.427293 9.381512 7.111000 8.373119 8.641719 3.608966 13.362466 5.032345 11.208999 2.233810 14.279290 2.258245 15.498216 1.370843 15.974762 0.000000 13.923256 1.396700 10.487237 5.178941 10.741218 5.943011 12.507497 4.437738 9.229818 9.413506 7.013438 8.091587 8.498295 7.255309 10.416875 13.227383 3.608704 11.128591 5.032273 14.199923 2.233682 15.439658 2.258265 15.963709 1.370902 15.073270 0.000000 9.377255 7.356472 6.186593 4.830163 4.612806 2.631334 6.911032 4.785089 2.149033 3.410819 2.172145 1.087503 3.887050 3.425761 2.682884 8.265634 6.239087 5.835967 4.039552 9.092303 6.896560 9.887042 7.498735 10.644121 8.295349 10.333815 8.190062 0.000000 5.232217 7.810754 2.185910 4.564064 2.696270 4.639413 4.100921 6.486663 3.440368 2.172647 3.408620 3.896896 1.097426 2.154125 4.714396 4.796833 7.299931 2.706365 5.059604 5.472551 8.074432 6.629710 9.227231 7.111010 9.698473 6.342091 8.891174 4.984394 0.000000 7.621577 5.480955 4.540746 2.101238 4.623104 2.751511 6.463041 4.121267 3.922920 3.422781 2.178549 3.437590 2.157635 1.096956 5.418507 7.246187 4.830311 5.035993 2.709435 7.942517 5.644600 9.075769 6.842299 9.486833 7.406583 8.657107 6.659208 4.338706 2.475419 0.000000 5.290352 10.497446 3.213409 7.267588 1.019124 6.162219 2.529362 8.491126 2.608030 2.091408 4.762249 3.989397 3.342903 4.507049 2.501437 3.995876 9.704685 2.109620 7.226241 4.664677 10.479650 5.291002 11.394137 6.212658 11.981711 6.180558 11.451998 4.688955 3.687571 5.462386 0.000000 7.527038 10.051376 4.769613 7.350415 2.856273 5.634832 4.406939 7.996868 2.158448 2.839994 4.474501 3.266609 4.170789 4.837308 1.099710 5.854882 9.347368 3.932071 6.947580 6.789153 9.919518 7.401386 10.595518 8.459953 11.146309 8.492534 10.816129 3.505594 4.927145 5.913364 2.365637 0.000000 7.494865 10.345864 5.273499 7.231627 2.976818 5.558577 4.821459 7.850491 2.157327 2.922505 4.422991 3.188484 4.234290 4.844869 1.098991 6.300580 9.239222 4.330264 6.835152 6.897779 10.040689 7.347386 10.780008 8.196163 11.531048 8.248540 11.261117 3.373386 5.027095 5.922900 2.322297 1.784684 0.000000 8.840426 9.530744 6.026687 6.908121 4.000311 4.873166 5.950378 7.105433 2.165576 3.462263 4.012583 2.606325 4.609296 4.833720 1.099452 7.419082 8.548617 5.288691 6.271087 8.240672 9.168206 8.821282 9.734126 9.751478 10.437204 9.731349 10.298465 2.325507 5.583805 5.909951 3.591022 1.758797 1.760277 0.000000 10.486671 5.275167 7.167150 3.217879 6.146400 1.020470 8.443606 2.524804 3.931485 4.734725 2.087665 2.535899 4.502338 3.368812 4.889914 9.637314 3.991835 7.164562 2.112950 10.454129 4.656464 11.392992 5.285709 12.008273 6.202185 11.473601 6.165001 2.297767 5.474868 3.753947 6.501749 5.647823 5.545424 4.618382 0.000000 3.277596 12.999105 3.571448 10.189143 4.444925 9.750954 2.110936 11.908607 6.751114 5.705922 8.357308 8.009025 6.194430 7.543667 6.808359 1.118220 12.837376 3.263012 10.517774 2.147193 13.414985 2.944917 14.425044 4.208359 14.676059 4.313909 13.832774 8.853784 5.699820 8.095227 4.582190 6.155464 6.802983 7.825355 10.319037 0.000000 2.505155 11.666135 2.291996 8.846122 3.937199 8.742584 2.147681 10.741613 6.231015 4.964387 7.395558 7.330917 5.070734 6.374896 6.679782 1.126224 11.542870 2.535302 9.324713 2.154449 12.146118 3.480767 13.235602 4.328931 13.479816 3.861267 12.557763 8.298319 4.354102 6.751179 4.452522 6.223554 6.760888 7.736325 9.438794 1.798258 0.000000 11.783674 2.507103 8.848914 2.296564 8.824520 3.942297 10.798361 2.147673 7.421837 7.478239 4.989744 6.283546 6.425897 5.087658 8.764711 11.577907 1.126114 9.370778 2.537526 12.237731 2.154459 13.356218 3.479709 13.642329 4.328594 12.719790 3.862181 6.557576 6.804086 4.346313 9.537460 9.440408 9.320716 8.807895 4.453495 12.412045 11.016151 0.000000 13.127748 3.281091 10.176939 3.570153 9.815675 4.439068 11.957114 2.111399 8.096515 8.418520 5.726442 6.815235 7.558910 6.183861 9.285581 12.869208 1.118358 10.549730 3.260926 13.513122 2.147587 14.557921 2.942730 14.859374 4.208193 14.014733 4.316196 6.820225 8.101974 5.656702 10.403664 10.063458 9.800284 9.139339 4.576417 13.700163 12.406946 1.798441 0.000000 3.608118 12.190494 3.186136 8.979717 2.563682 8.233102 1.020342 10.496692 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2.650361 14.851011 4.924371 12.408050 1.387422 15.975895 0.000000 15.852001 2.282321 12.160698 5.393089 11.525192 5.901482 13.727630 3.645632 9.588787 10.105863 7.285943 8.218069 9.360999 7.962518 10.650799 14.837916 2.650507 12.397682 4.921325 15.980287 1.387429 17.303048 0.000000 2.285421 16.652095 6.279020 12.883823 6.684765 12.194158 4.618027 14.390764 8.896860 8.032457 10.795066 10.235407 8.722313 10.091046 8.610834 3.773913 15.517810 5.806807 13.088927 2.287890 16.703957 1.449923 18.004148 0.000000 16.664607 2.285384 12.856723 6.268177 12.178940 6.682352 14.364070 4.619100 10.233763 10.781835 8.022891 8.884402 10.081920 8.718519 11.237580 15.486633 3.774010 13.063493 5.799951 16.688978 2.287886 17.982801 1.449933 18.763527 0.000000 1.406487 15.912812 5.706044 12.031346 6.108978 11.369878 4.319202 13.513898 8.220468 7.356235 10.005026 9.497072 7.988298 9.305177 8.030050 3.670594 14.624671 5.289213 12.233755 2.264131 15.866151 2.273888 17.143508 1.383636 17.977561 0.000000 15.907574 1.406463 11.991064 5.688403 11.344587 6.102865 13.474241 4.319524 9.490752 9.983182 7.340212 8.202876 9.285131 7.974236 10.511295 14.578921 3.670594 12.196057 5.278248 15.834432 2.264098 17.104207 2.273891 17.957905 1.383647 17.243810 0.000000 9.093419 6.933550 6.421471 4.904310 4.600874 2.634586 6.913149 4.720325 2.160645 3.433585 2.182723 1.098950 3.903431 3.439207 2.717028 8.319014 6.182318 5.922260 4.035168 9.193900 6.939565 10.353030 8.003056 10.963515 8.626943 10.234105 8.015852 0.000000 6.197983 8.549877 2.177474 4.720956 2.728910 4.673922 4.140993 6.562283 3.443614 2.166052 3.437138 3.895783 1.091359 2.171996 4.735560 4.959188 7.491428 2.749141 5.166287 6.152185 8.638334 7.500726 9.995821 8.303192 10.722708 7.588768 9.902486 4.994697 0.000000 8.555191 6.204092 4.687699 2.209669 4.671015 2.758847 6.539995 4.180379 3.941532 3.450383 2.172897 3.431246 2.176373 1.091051 5.461790 7.460705 4.995999 5.143211 2.788474 8.622828 6.177151 9.977528 7.529544 10.719927 8.319784 9.913188 7.592797 4.341236 2.511482 0.000000 4.836280 10.610910 3.241625 7.434375 1.020784 6.161287 2.446032 8.490755 2.545097 2.076865 4.777029 3.948765 3.375201 4.537591 2.391211 3.913735 9.780733 2.074901 7.289803 4.679006 10.767249 5.754320 12.026725 6.483349 12.652435 5.978703 11.829130 4.635626 3.731119 5.505985 0.000000 6.958679 9.842469 5.206859 7.450606 2.891668 5.655005 4.543226 7.942770 2.193978 2.919525 4.520625 3.279359 4.251358 4.902103 1.109405 6.000220 9.340512 4.169422 6.970052 6.747790 10.098108 7.659112 11.255774 8.384087 11.734556 7.974685 10.910177 3.484225 5.010059 5.973440 2.249512 0.000000 6.315203 10.273670 5.178217 7.468413 2.886458 5.660298 4.562148 7.936021 2.194350 2.915811 4.524954 3.283690 4.248979 4.903986 1.109387 5.988630 9.351092 4.160744 6.976542 6.472107 10.284345 7.448816 11.407271 7.896591 12.080678 7.246943 11.416595 3.490518 5.004084 5.977058 2.235544 1.792831 0.000000 8.012099 9.160758 6.263130 7.012782 3.967223 4.892800 5.928716 7.052834 2.172515 3.482243 4.045331 2.626375 4.633492 4.862740 1.102484 7.397309 8.512124 5.360387 6.289826 8.052390 9.252195 9.025021 10.297793 9.576932 10.852162 8.986684 10.187471 2.334497 5.597207 5.931237 3.485352 1.775790 1.775675 0.000000 10.616343 4.848351 7.411884 3.243631 6.146219 1.021955 8.472627 2.455904 3.938030 4.756705 2.074326 2.529300 4.520727 3.380421 4.914914 9.760909 3.923693 7.269019 2.079710 10.758222 4.691726 12.016498 5.767991 12.653869 6.497494 11.839798 5.991731 2.283142 5.496529 3.759115 6.465858 5.630560 5.640383 4.616605 0.000000 3.393184 13.628835 3.429800 10.176235 4.324667 9.728164 2.136981 11.869445 6.723878 5.603748 8.324920 7.986618 6.061647 7.449025 6.835119 1.107833 12.904290 3.150395 10.505243 2.118181 13.931474 2.791591 15.293958 4.148634 15.858114 4.376530 14.880100 8.866554 5.509440 7.986338 4.484522 6.373373 6.634522 7.913716 10.306066 0.000000 2.776346 12.942815 2.298617 9.175767 3.870100 8.944134 2.064460 10.989039 6.267550 4.983616 7.567073 7.423128 5.178577 6.545909 6.659705 1.106122 11.954796 2.490132 9.605037 2.167714 13.099737 3.377888 14.458793 4.348559 15.148282 4.046245 14.261171 8.392359 4.467962 6.970108 4.317858 6.477391 6.389520 7.761078 9.613538 1.782304 0.000000 12.976666 2.776441 9.174593 2.296743 8.953516 3.868118 10.990038 2.063879 7.448287 7.580135 4.975801 6.250695 6.562574 5.186629 8.784382 11.952734 1.106183 9.605694 2.487554 13.112362 2.167546 14.468202 3.377570 15.174591 4.348272 14.301596 4.046190 6.470653 7.002946 4.496907 9.633323 9.397637 9.455424 8.754873 4.326224 12.435205 11.446422 0.000000 13.685782 3.393143 10.191411 3.441493 9.747934 4.328153 11.885860 2.136644 8.011588 8.344890 5.606877 6.715561 7.476642 6.085410 9.222466 12.920456 1.107777 10.520336 3.155317 13.965499 2.118183 15.326418 2.791684 15.910022 4.148746 14.946347 4.376592 6.725539 8.032372 5.558515 10.335365 9.972527 9.804710 9.040090 4.492763 13.502734 12.453091 1.782677 0.000000 3.306904 12.516072 3.252263 9.181927 2.522423 8.199534 1.020744 10.492628 4.714724 3.943395 6.782978 6.101443 4.915808 6.265977 4.474567 2.147616 11.708193 2.121520 9.219646 2.728611 12.725340 3.647701 14.025644 4.555977 14.633978 4.360816 13.748989 6.824851 4.817462 7.080084 2.193582 4.070363 4.124165 5.521001 8.591438 2.630430 2.979844 11.443936 12.266482 0.000000 12.545421 3.312930 9.175137 3.253038 8.200328 2.524514 10.489303 1.020696 6.106893 6.781063 3.945347 4.708282 6.269123 4.930117 7.114223 11.703293 2.147901 9.214395 2.121011 12.735065 2.733260 14.033513 3.652489 14.658016 4.562409 13.785612 4.367657 4.449255 7.094766 4.856500 8.605624 7.825668 7.805386 6.761993 2.204059 12.247935 11.439994 2.980126 2.627359 10.690868 0.000000 3.333386 16.208002 5.886792 12.693759 6.387736 12.050321 4.080877 14.272208 8.719180 7.792456 10.625603 10.085023 8.468619 9.876065 8.463799 3.059825 15.382448 5.409418 12.935827 2.208458 16.449584 1.088685 17.789022 2.275064 18.397744 3.327873 17.460031 10.847115 8.006391 10.495616 6.215994 7.983567 7.994052 9.471027 12.533501 2.784682 3.851474 14.980804 15.917312 4.028444 14.568865 0.000000 16.254313 3.333295 12.694098 5.888776 12.056908 6.390798 14.273513 4.082392 10.096600 10.631698 7.793371 8.713415 9.889268 8.483388 11.143399 15.382587 3.059925 12.936447 5.409906 16.468993 2.208411 17.805311 1.088674 18.436626 2.275120 17.516518 3.327890 8.470024 10.525270 8.044674 12.551768 11.824234 11.829541 10.765249 6.229282 15.898199 14.984120 3.851006 2.784700 14.572403 4.031629 18.342580 0.000000 3.335801 17.716983 7.362065 13.962564 7.714607 13.236045 5.650332 15.443693 9.887141 9.071818 11.838802 11.237041 9.796075 11.162820 9.516335 4.803326 16.583645 6.872692 14.151184 3.341017 17.768372 2.276936 19.062854 1.088120 19.821657 2.209370 19.017005 11.930199 9.389669 11.802791 7.454023 9.262939 8.770383 10.447974 13.671123 5.064684 5.392293 16.252314 16.968021 5.511130 15.691374 2.755704 19.489128 0.000000 17.729509 3.335768 13.934363 7.351720 13.219425 7.712708 15.415304 5.651570 11.233154 11.824093 9.062980 9.875975 11.152812 9.792463 12.186974 16.550700 4.803451 14.124403 6.866291 17.752153 3.341023 19.039817 2.276960 19.821014 1.088124 19.037038 2.209378 9.561093 11.804646 9.406518 13.668335 12.675297 13.035863 11.752206 7.468494 16.913399 16.224688 5.391969 5.064840 15.665437 5.517607 19.447591 2.755817 20.875722 0.000000 2.116376 16.212483 6.279130 12.261853 6.614226 11.594427 5.085281 13.685191 8.560832 7.760707 10.275815 9.777589 8.367067 9.616653 8.372151 4.576415 14.787282 5.899691 12.443420 3.265568 16.073459 3.353144 17.318432 2.279926 18.219259 1.086339 17.556146 10.480145 8.004988 10.209996 6.485001 8.441480 7.505018 9.275538 12.045268 5.374711 4.829976 14.496882 15.032474 5.122615 13.939876 4.391064 17.627553 2.789852 19.273932 0.000000 16.190686 2.116340 12.208407 6.256932 11.558443 6.605607 13.631763 5.085166 9.764657 10.244662 7.739969 8.540093 9.585916 8.344215 10.740304 14.726158 4.576350 12.393076 5.886206 16.024826 3.265510 17.260564 3.353147 18.180494 2.279953 17.538125 1.086334 8.359928 10.186037 7.998128 12.024576 11.035292 11.702082 10.426580 6.497061 14.950072 14.442019 4.830033 5.374755 13.889569 5.129550 17.551803 4.391093 19.233794 2.789892 17.910407 0.000000 0.7551560 0.0415089 0.0408847 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 105738 LenC2= 13693 LenP2D= 42004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.56D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1253.79897617442 -1253.63347548848 0.165500685937 -1254.14295233758 -0.509476849095 -1254.18271613740 -0.039763799823 -1254.29707627907 -0.114360141665 -1254.30854148095 -0.011465201880 -1254.30991791742 -0.001376436469 -1254.31000541468 -0.000087497260 -1254.31002082808 -0.000015413400 -1254.30992681990 0.000094008176 -1254.30993304667 -0.000006226769 -1254.30992969829 0.000003348383 -1254.30993412074 -0.000004422452 -1254.30993423040 -0.000000109659 -1254.30993423214 -0.000000001747 -1254.30993423229 -0.000000000149 -1254.30993423232 -0.000000000022 -1254.30993423 17 1.249312281701e+03 -7.280774623009e+03 2.601005202452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. -5.53615265e-02 2.68391370e+00 8.82209738e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002523119 0.001938545 0.001077089 0.002506985 0.002134944 -0.000719500 0.023642880 -0.055084286 -0.017149800 -0.021429283 -0.060423320 0.009268247 0.005442950 -0.001554916 -0.007414999 -0.000137661 -0.009080042 0.003822530 0.012753518 -0.011235975 0.006256761 -0.011469390 -0.011032846 -0.006422892 -0.000635948 0.000701771 -0.000078819 -0.013584002 -0.001399890 0.002428456 0.020456664 0.004939538 0.001024772 0.000914797 -0.006508259 0.000395906 -0.007635541 -0.009454828 0.001272305 0.005373083 -0.014204176 0.000218215 -0.003848584 0.008228132 -0.002665249 -0.000129157 0.003169144 -0.023027647 0.001020688 0.000362857 0.022886819 -0.030305895 0.058505297 0.013449416 0.024757802 0.066657358 -0.005119846 0.011054311 -0.005051932 -0.011155549 -0.010247710 -0.007080482 0.010872135 -0.003398331 -0.003794375 0.005886407 0.003156885 -0.002778830 -0.006494252 -0.002067343 0.004584989 -0.001216111 0.002060409 0.004435738 0.001766162 0.004731863 -0.005642306 0.001702096 -0.004632250 -0.005503389 -0.002462840 0.003701121 0.005548614 -0.000190076 0.002436441 0.005142386 0.000652175 -0.001454401 0.005825013 -0.000596311 -0.003288355 0.000264409 -0.000862153 -0.004485661 0.000195338 -0.003549603 -0.005812441 0.002874020 0.003647338 0.002750393 0.000500950 0.000861521 0.002178805 -0.000463582 0.000341566 0.001740960 -0.002799117 0.006229118 -0.003901181 0.014084228 0.006187628 0.003025905 0.014981577 -0.004373445 -0.001991305 -0.001991186 -0.006545542 0.000483905 0.005245025 0.000834529 -0.000520448 0.005126472 -0.000337700 -0.004152913 0.009488583 -0.006221294 0.004235106 0.008533593 0.007307625 -0.008394159 -0.000686197 0.007704659 0.007958545 0.000691642 -0.008066250 -0.002217013 -0.010140110 0.011034466 0.001878071 -0.008250118 -0.012458061 0.066657358 0.012899070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.33571852838 -1254.33573241981 -0.000013891434 -1254.33573243949 -0.000000019684 -1254.33573245309 -0.000000013600 -1254.33573247632 -0.000000023223 -1254.33573247745 -0.000000001135 -1254.33573247745 0.000000000005 -1254.33573247741 0.000000000041 -1254.33573248 8 1.248454744103e+03 -7.186676939163e+03 2.554358937638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828809 -18.828132 -18.725421 -18.724433 -14.034508 -14.034264 -14.024333 -14.023644 -10.025581 -10.024920 -9.962650 -9.961983 -9.955957 -9.955322 -9.947170 -9.946577 -9.942354 -9.940848 -9.915145 -9.913535 -9.913218 -9.912930 -9.912590 -9.906708 -9.901478 -9.885235 -9.884626 -1.016800 -1.016160 -0.955958 -0.955175 -0.862396 -0.860055 -0.839671 -0.837283 -0.763360 -0.734211 -0.733532 -0.712201 -0.705674 -0.696605 -0.670740 -0.637493 -0.628561 -0.618624 -0.578197 -0.564056 -0.546674 -0.546055 -0.540140 -0.530001 -0.521986 -0.512257 -0.502559 -0.491552 -0.480277 -0.478712 -0.467578 -0.462244 -0.431352 -0.425154 -0.405565 -0.402907 -0.400808 -0.399848 -0.396797 -0.387700 -0.381213 -0.380388 -0.377235 -0.369772 -0.369487 -0.366954 -0.363893 -0.362581 -0.358232 -0.353136 -0.348836 -0.342043 -0.339278 -0.325695 -0.319314 -0.317899 -0.316692 -0.296719 -0.282676 -0.252744 -0.252105 -0.230347 -0.220308 -0.219765 -0.214108 -0.213284 -0.211093 -0.200693 -0.199582 -0.164285 -0.041274 -0.040349 -0.028891 -0.025925 0.009219 0.016782 0.019242 0.031074 0.034716 0.036291 0.070486 0.072043 0.081714 0.086361 0.094729 0.099230 0.105529 0.114497 0.115212 0.119155 0.119912 0.123515 0.126641 0.130798 0.135354 0.135784 0.136610 0.143310 0.145503 0.148884 0.157542 0.160138 0.165111 0.168151 0.176278 0.178521 0.184485 0.188776 0.193603 0.206429 0.212155 0.224213 0.230753 0.231679 0.238376 0.240529 0.254899 0.262797 0.266280 0.272179 0.274674 0.279344 0.281464 0.285258 0.286469 0.291591 0.295808 0.299233 0.301851 0.305515 0.310419 0.313997 0.319433 0.324106 0.328864 0.334303 0.335060 0.342928 0.345853 0.349977 0.350997 0.354782 0.356963 0.359848 0.367119 0.368796 0.370043 0.372113 0.374644 0.381724 0.384462 0.391849 0.396262 0.402363 0.404448 0.411778 0.419809 0.424147 0.426544 0.429255 0.430043 0.430281 0.443037 0.448918 0.461568 0.468161 0.477798 0.486931 0.495524 0.502451 0.514216 0.523597 0.527047 0.540745 0.547947 0.561546 0.568352 0.579647 0.581197 0.591246 0.604581 0.607482 0.625719 0.634316 0.639335 0.640956 0.649633 0.652936 0.658553 0.666000 0.707877 0.724157 0.727939 0.737047 0.744305 0.756581 0.759586 0.777480 0.789236 0.795602 0.806208 0.811691 0.817681 0.820588 0.835929 0.837461 0.853288 0.865491 0.874701 0.879931 0.888523 0.889991 0.903205 0.921009 0.935586 0.940058 0.945895 0.966002 0.972440 0.978441 0.999424 1.025344 1.029408 1.036648 1.058666 1.062613 1.077387 1.091931 1.099596 1.113540 1.118754 1.122982 1.128510 1.135511 1.147225 1.174069 1.210481 1.218232 1.230870 1.235159 1.252931 1.276634 1.336310 1.348160 1.350747 1.360568 1.375075 1.409453 1.438520 1.455091 1.460188 1.533972 1.693799 1.708061 1.709406 1.754876 22.302623 22.360461 22.367646 22.402950 22.409277 22.430714 22.431354 22.569277 22.569731 22.569954 22.606910 22.631725 22.634174 22.634829 22.671728 22.710535 22.711123 22.745347 22.806636 31.465340 31.479504 31.511471 31.533089 41.496915 41.497772 41.557374 41.563866 29.115958 29.115952 29.117699 29.117730 22.045098 22.045051 22.046171 22.046185 15.959932 15.960087 15.956132 15.956143 15.956612 15.956617 15.957691 15.957704 15.956776 15.956225 15.955365 15.956244 15.955038 15.956241 15.955052 15.955980 15.953908 15.953944 15.953801 2.485281 2.485265 2.325685 2.324963 2.174995 2.216877 1.929430 1.940424 1.600032 1.809309 1.808878 1.662554 1.723401 1.549150 1.766033 1.706665 1.594853 1.673927 1.714702 1.568233 1.618520 1.618282 1.570098 1.537034 1.464750 1.592837 1.630031 1.515812 1.270050 1.486601 1.347870 1.413837 1.434974 1.529612 1.365874 1.275145 1.365054 1.484751 1.483183 1.028644 1.510782 1.543266 1.477248 1.377740 1.356859 1.365608 1.366626 1.466473 1.370845 1.875194 1.545398 1.743763 1.931544 1.757937 1.868221 2.088375 1.634139 1.446457 1.528234 1.584086 1.584124 1.756845 1.684660 1.678834 2.068137 1.691246 1.649693 1.848138 1.847559 1.666389 1.859234 1.859676 1.816651 1.414156 2.122390 1.530207 1.685743 1.308153 1.301941 2.113730 1.762609 1.835086 1.437025 1.423807 1.507506 1.447441 1.322857 1.316276 1.281327 1.295070 1.750763 1.555555 1.210197 1.556731 1.842855 1.840144 1.619146 1.234309 1.490691 1.504000 1.401709 1.546797 1.375575 1.005057 1.288927 1.241051 1.489123 1.716240 1.754833 1.869046 1.669752 2.010158 1.116318 1.111461 1.383335 1.534305 1.292995 1.387897 1.458055 1.534983 1.387333 1.452367 1.625596 1.577192 1.613579 1.613665 1.448354 1.691102 1.468977 1.625046 1.689851 1.647164 1.474643 1.749589 1.811699 1.600344 1.837184 1.614333 1.520216 1.689277 2.149649 1.914080 1.906376 2.064683 1.830722 1.834408 1.966399 1.732115 1.809873 1.984690 1.589801 2.163460 1.577069 2.525233 1.576943 1.704950 2.077647 1.770661 2.060793 2.076656 1.971927 1.797466 1.953104 2.002795 2.040345 2.226176 2.524609 1.906791 2.293906 2.860239 3.050363 2.058461 2.015398 2.421029 2.300665 2.136886 2.251431 2.355054 2.252295 2.118905 2.731492 2.782254 2.294010 2.536009 2.919730 2.755329 2.517082 2.499089 2.267858 2.842765 2.343621 2.534843 2.515304 2.303673 2.409097 2.442079 2.599319 2.612518 2.657983 2.671151 2.827186 2.886528 2.778212 2.834299 2.712573 2.656882 2.758959 2.905684 2.866130 2.819545 2.690919 2.730937 2.743671 2.614075 2.844758 2.905405 2.948717 2.760825 2.908549 2.907964 2.784042 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0.12774 1.17446 0.81416 0.77327 0.45855 0.74650 0.83936 0.95515 0.05420 0.22780 0.12834 0.51730 0.26811 0.50512 0.18927 0.50543 0.18850 0.50079 0.19299 0.50786 0.26559 0.50778 0.26398 0.51116 0.24587 0.50055 0.21458 0.51124 0.25336 0.49878 0.22287 0.49872 0.22305 0.51127 0.25329 0.49746 0.21613 0.49739 0.21694 0.51153 0.22845 0.51156 0.22858 0.51047 0.23637 0.51049 0.23650 0.51026 0.23001 0.51027 0.23007 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 O O 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 H H H H H H H H H H H H H H H H H H H H -0.222757 -0.222607 -0.295795 -0.295862 -0.493680 -0.495728 -0.422394 -0.420367 0.318918 0.308822 0.517680 -0.672564 -0.331068 -0.368241 -0.856094 -0.455240 -0.457700 0.290337 0.293038 0.353774 0.355694 -0.417089 -0.417461 -0.254904 -0.254958 -0.172005 -0.171788 0.214591 0.305602 0.306065 0.306222 0.226548 0.228245 0.242963 0.284864 0.235409 0.278352 0.278228 0.235445 0.286406 0.285672 0.260020 0.259854 0.253160 0.253008 0.259726 0.259659 0.00000 -1.02899166e-01 3.16715604e+00 9.08017845e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2615 8.0501 0.2308 8.0577 -87.8972 -154.8826 -151.6366 0.2368 9.9276 0.1107 43.5749 -23.4105 -20.1644 0.2368 9.9276 0.1107 10.2686 -6.7245 -0.9811 2.8337 122.5178 5.8744 0.4809 -14.9674 1.7991 -4.9759 -23994.2291 -1268.3230 -722.6512 66.1391 418.8379 -14.5924 11.2048 318.8124 -3.4795 -5655.1036 -4555.0875 -374.3024 -30.1419 226.2105 7.7602 0 -1254.3357325 4.099E-9 1.817E-5 32.3968735,-17.4051005,-14.991773,0.1760441,7.3809125,0.0822994 C01 [X(C19H20N4O4)] -0.1028992 3.167156 0.0908018 @ 0.000006266 -0.000019087 0.000001458 -0.000003183 -0.000027064 -0.000016924 0.000009687 -0.000061884 -0.000004649 -0.000020157 -0.000068471 -0.000019368 0.000026065 -0.000015135 0.000003421 -0.000024580 -0.000025938 -0.000002238 0.000005647 -0.000002124 0.000003700 -0.000004352 -0.000008418 -0.000002293 0.000022359 -0.000002327 -0.000006775 -0.000017799 0.000002739 -0.000017024 0.000024233 0.000017332 0.000002716 -0.000021208 -0.000010322 0.000005517 0.000013098 0.000007540 0.000006807 -0.000016662 -0.000002250 0.000000849 -0.000004126 0.000013718 0.000004633 -0.000002115 0.000010517 -0.000001950 -0.000001831 0.000012174 0.000000596 -0.000042753 0.000093351 0.000001004 0.000032257 0.000097678 0.000034815 0.000001155 0.000016072 0.000003071 -0.000005656 0.000045590 0.000012330 -0.000005326 0.000000529 -0.000003010 0.000008841 -0.000041692 -0.000005306 0.000000344 -0.000015406 -0.000000648 -0.000005731 0.000015011 0.000004516 -0.000007327 0.000015976 -0.000003574 0.000011784 0.000003520 0.000004794 0.000002244 -0.000002500 -0.000001018 0.000007315 -0.000000773 0.000001712 0.000003959 -0.000001375 -0.000003849 -0.000009764 -0.000002018 0.000017303 -0.000000715 -0.000004611 0.000005936 0.000004582 -0.000006031 -0.000002520 -0.000001328 -0.000006832 -0.000005052 0.000008764 0.000001689 -0.000002467 -0.000003853 -0.000005575 -0.000002639 0.000000503 -0.000007081 0.000007925 0.000000014 -0.000005841 -0.000009045 0.000005048 -0.000001878 0.000001930 0.000007096 -0.000008129 -0.000008513 -0.000004767 -0.000006269 -0.000005549 0.000007346 0.000005540 0.000005778 -0.000004753 0.000000816 -0.000006664 0.000006786 -0.000002481 0.000000959 -0.000007445 0.000000921 0.000000005 0.000001755 0.000000343 -0.000010774 -0.000001718 0.000000459 0.000010074 348.22769999999974 AuxInfo=1/0/N:15,25,24,23,22,14,13,27,26,12,17,16,9,11,21,20,10,19,18,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:47OOO1O1NNNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s9s11;s10;s11s13;s9;s7;s8;s3s5s7;s4s6s8;s1s16;s2s17;s20;s21;s22;s23;s1s24;s2s25;s12;s13;s14;s5;s15;s15;s15;s6;s16;s16;s17;s17;s7;s8;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000240063 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H20N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.22769999999974 0 1 AuxInfo=1/0/N:15,25,24,23,22,14,13,27,26,12,17,16,9,11,21,20,10,19,18,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:47OOO1O1NNNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s9s11;s10;s11s13;s9;s7;s8;s3s5s7;s4s6s8;s1s16;s2s17;s20;s21;s22;s23;s1s24;s2s25;s12;s13;s14;s5;s15;s15;s15;s6;s16;s16;s17;s17;s7;s8;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32539.inp" -scrdir="/scratch/" chk=000240063-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 000240063 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000093 0.000021 0.068286 0.014000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.402669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2129.5275305371 310 728 310 97 97 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 47 47 47 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 0 348.22769999999974 AuxInfo=1/0/N:15,25,24,23,22,14,13,27,26,12,17,16,9,11,21,20,10,19,18,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:47OOO1O1NNNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s9s11;s10;s11s13;s9;s7;s8;s3s5s7;s4s6s8;s1s16;s2s17;s20;s21;s22;s23;s1s24;s2s25;s12;s13;s14;s5;s15;s15;s15;s6;s16;s16;s17;s17;s7;s8;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.573785 0.000000 4.300494 10.662055 0.000000 10.696552 4.282625 6.896773 0.000000 4.834906 10.081418 2.369278 6.705357 0.000000 10.101145 4.828267 6.692819 2.365484 5.695413 0.000000 3.067505 12.204866 2.334844 8.705480 2.340914 7.969670 0.000000 12.237550 3.067360 8.702105 2.336175 7.975338 2.342153 10.198097 0.000000 7.032632 8.291625 4.416608 5.414029 2.442530 3.744000 4.754133 6.084181 0.000000 6.066859 8.708363 3.007942 5.362016 1.425949 4.271279 3.719605 6.550510 1.430304 0.000000 8.724889 6.050643 5.344161 2.997406 4.273434 1.425093 6.545160 3.718780 2.475008 2.848137 0.000000 8.292102 7.013646 5.380797 4.395511 3.729020 2.429487 6.068770 4.743628 1.409889 2.442389 1.419642 0.000000 6.631501 7.949774 2.915265 4.279853 2.498613 3.777933 4.436020 5.844176 2.460997 1.418251 2.446426 2.804493 0.000000 7.965232 6.619330 4.260265 2.923957 3.781785 2.508686 5.834660 4.450372 2.850498 2.461029 1.417563 2.442107 1.408087 0.000000 6.999692 9.402199 5.204778 6.850521 2.879824 4.964943 4.836524 7.254247 1.520451 2.572270 3.860254 2.539517 3.864974 4.370802 0.000000 2.491636 13.290438 2.827102 9.666379 3.718477 9.182335 1.471299 11.334973 6.159332 5.017444 7.769690 7.428197 5.494290 6.899215 6.304937 0.000000 13.328608 2.491558 9.666436 2.828878 9.190984 3.718842 11.337087 1.471222 7.447755 7.779733 5.014286 6.146990 6.914306 5.507288 8.676323 12.390117 0.000000 3.927307 10.901167 1.268116 7.317122 1.403402 6.692205 1.401125 8.872045 3.787727 2.542841 5.276688 4.977903 3.061643 4.468018 4.265434 2.494427 9.975281 0.000000 10.932808 3.915786 7.314310 1.268241 6.700790 1.402509 8.873559 1.400901 5.002171 5.286772 2.539174 3.772868 4.479869 3.075792 6.310307 9.973963 2.493881 7.527970 0.000000 1.414578 14.532623 4.065815 10.816396 4.689578 10.231577 2.479919 12.412247 7.055161 6.035996 8.817790 8.370559 6.627946 8.023745 6.999733 1.498528 13.504313 3.639934 11.074957 0.000000 14.557072 1.414497 10.802057 4.058972 10.227851 4.688028 12.399625 2.480670 8.379563 8.815621 6.028723 7.042092 8.025582 6.631166 9.516032 13.488398 1.498611 11.062314 3.634860 14.652496 0.000000 2.282378 15.821204 5.397081 12.172124 5.901114 11.527579 3.644331 13.738037 8.227645 7.290129 10.107510 9.581690 7.956013 9.357176 8.010277 2.650360 14.851010 4.924370 12.408050 1.387421 15.975894 0.000000 15.852001 2.282321 12.160698 5.393089 11.525192 5.901483 13.727629 3.645632 9.588788 10.105864 7.285943 8.218069 9.360999 7.962518 10.650800 14.837917 2.650507 12.397683 4.921325 15.980288 1.387429 17.303047 0.000000 2.285421 16.652095 6.279020 12.883823 6.684765 12.194158 4.618027 14.390764 8.896860 8.032457 10.795066 10.235407 8.722313 10.091045 8.610833 3.773912 15.517810 5.806807 13.088927 2.287890 16.703957 1.449924 18.004149 0.000000 16.664606 2.285383 12.856723 6.268176 12.178939 6.682351 14.364069 4.619099 10.233763 10.781835 8.022890 8.884401 10.081919 8.718519 11.237580 15.486633 3.774009 13.063493 5.799950 16.688978 2.287885 17.982800 1.449932 18.763527 0.000000 1.406487 15.912812 5.706044 12.031345 6.108977 11.369877 4.319202 13.513897 8.220467 7.356234 10.005026 9.497072 7.988298 9.305177 8.030049 3.670593 14.624671 5.289212 12.233755 2.264131 15.866151 2.273888 17.143507 1.383636 17.977560 0.000000 15.907574 1.406463 11.991064 5.688403 11.344587 6.102866 13.474241 4.319524 9.490753 9.983182 7.340212 8.202876 9.285131 7.974236 10.511296 14.578922 3.670594 12.196058 5.278248 15.834433 2.264098 17.104207 2.273890 17.957905 1.383646 17.243809 0.000000 9.093419 6.933550 6.421471 4.904310 4.600873 2.634586 6.913148 4.720325 2.160645 3.433584 2.182723 1.098949 3.903430 3.439207 2.717028 8.319014 6.182318 5.922259 4.035168 9.193900 6.939566 10.353030 8.003057 10.963515 8.626943 10.234104 8.015852 0.000000 6.197982 8.549877 2.177474 4.720956 2.728909 4.673922 4.140993 6.562284 3.443614 2.166053 3.437139 3.895783 1.091359 2.171996 4.735560 4.959188 7.491429 2.749141 5.166288 6.152185 8.638334 7.500725 9.995821 8.303192 10.722708 7.588767 9.902487 4.994697 0.000000 8.555190 6.204092 4.687699 2.209669 4.671015 2.758847 6.539995 4.180380 3.941532 3.450383 2.172897 3.431247 2.176373 1.091051 5.461791 7.460705 4.995999 5.143211 2.788475 8.622828 6.177151 9.977528 7.529544 10.719927 8.319784 9.913187 7.592798 4.341236 2.511482 0.000000 4.836279 10.610910 3.241625 7.434375 1.020785 6.161287 2.446031 8.490755 2.545097 2.076865 4.777030 3.948766 3.375201 4.537591 2.391211 3.913735 9.780733 2.074900 7.289804 4.679005 10.767249 5.754319 12.026726 6.483348 12.652435 5.978702 11.829130 4.635626 3.731119 5.505985 0.000000 6.958678 9.842469 5.206859 7.450606 2.891667 5.655005 4.543225 7.942770 2.193978 2.919525 4.520626 3.279359 4.251358 4.902102 1.109404 6.000220 9.340512 4.169421 6.970053 6.747790 10.098109 7.659112 11.255774 8.384087 11.734556 7.974684 10.910177 3.484225 5.010059 5.973441 2.249512 0.000000 6.315202 10.273670 5.178217 7.468413 2.886457 5.660298 4.562147 7.936021 2.194350 2.915810 4.524955 3.283691 4.248978 4.903986 1.109386 5.988629 9.351092 4.160743 6.976543 6.472107 10.284345 7.448815 11.407272 7.896590 12.080678 7.246942 11.416595 3.490518 5.004083 5.977059 2.235544 1.792830 0.000000 8.012099 9.160757 6.263130 7.012781 3.967223 4.892799 5.928716 7.052834 2.172514 3.482242 4.045331 2.626375 4.633491 4.862739 1.102484 7.397310 8.512123 5.360386 6.289826 8.052391 9.252194 9.025021 10.297793 9.576932 10.852161 8.986684 10.187471 2.334496 5.597206 5.931237 3.485353 1.775790 1.775675 0.000000 10.616342 4.848351 7.411884 3.243631 6.146219 1.021956 8.472627 2.455904 3.938030 4.756705 2.074325 2.529300 4.520726 3.380421 4.914915 9.760909 3.923693 7.269019 2.079710 10.758222 4.691727 12.016498 5.767991 12.653869 6.497494 11.839797 5.991731 2.283142 5.496529 3.759116 6.465858 5.630560 5.640383 4.616604 0.000000 3.393184 13.628835 3.429800 10.176235 4.324668 9.728164 2.136982 11.869445 6.723877 5.603748 8.324920 7.986618 6.061647 7.449024 6.835119 1.107833 12.904290 3.150394 10.505243 2.118181 13.931473 2.791591 15.293958 4.148634 15.858113 4.376529 14.880100 8.866554 5.509440 7.986338 4.484522 6.373372 6.634521 7.913715 10.306066 0.000000 2.776346 12.942815 2.298618 9.175767 3.870100 8.944134 2.064460 10.989040 6.267550 4.983616 7.567073 7.423128 5.178578 6.545909 6.659704 1.106121 11.954796 2.490132 9.605037 2.167713 13.099737 3.377888 14.458793 4.348559 15.148281 4.046245 14.261171 8.392358 4.467962 6.970108 4.317858 6.477391 6.389519 7.761077 9.613538 1.782303 0.000000 12.976665 2.776442 9.174592 2.296743 8.953516 3.868118 10.990037 2.063879 7.448288 7.580135 4.975800 6.250695 6.562574 5.186630 8.784382 11.952733 1.106183 9.605694 2.487554 13.112362 2.167546 14.468201 3.377570 15.174591 4.348272 14.301595 4.046191 6.470653 7.002946 4.496907 9.633323 9.397637 9.455424 8.754873 4.326225 12.435205 11.446422 0.000000 13.685782 3.393143 10.191411 3.441494 9.747934 4.328153 11.885860 2.136644 8.011588 8.344890 5.606877 6.715561 7.476642 6.085411 9.222467 12.920456 1.107778 10.520336 3.155317 13.965500 2.118183 15.326418 2.791684 15.910023 4.148745 14.946347 4.376592 6.725540 8.032373 5.558516 10.335366 9.972528 9.804710 9.040090 4.492763 13.502734 12.453092 1.782677 0.000000 3.306904 12.516071 3.252263 9.181927 2.522423 8.199534 1.020744 10.492628 4.714723 3.943395 6.782978 6.101443 4.915808 6.265976 4.474566 2.147617 11.708193 2.121519 9.219646 2.728612 12.725339 3.647701 14.025644 4.555977 14.633977 4.360816 13.748989 6.824850 4.817461 7.080083 2.193581 4.070362 4.124164 5.521001 8.591437 2.630430 2.979844 11.443936 12.266482 0.000000 12.545421 3.312930 9.175137 3.253037 8.200328 2.524514 10.489303 1.020695 6.106893 6.781063 3.945347 4.708281 6.269122 4.930117 7.114223 11.703293 2.147901 9.214395 2.121010 12.735065 2.733260 14.033513 3.652490 14.658016 4.562409 13.785611 4.367658 4.449256 7.094766 4.856500 8.605624 7.825668 7.805386 6.761993 2.204059 12.247934 11.439994 2.980126 2.627359 10.690868 0.000000 3.333386 16.208002 5.886792 12.693759 6.387737 12.050321 4.080878 14.272208 8.719180 7.792456 10.625603 10.085024 8.468620 9.876064 8.463798 3.059824 15.382447 5.409417 12.935827 2.208458 16.449583 1.088685 17.789022 2.275064 18.397744 3.327873 17.460031 10.847115 8.006391 10.495616 6.215994 7.983567 7.994052 9.471028 12.533501 2.784682 3.851473 14.980804 15.917313 4.028444 14.568865 0.000000 16.254313 3.333295 12.694098 5.888777 12.056908 6.390799 14.273513 4.082392 10.096601 10.631699 7.793371 8.713415 9.889268 8.483389 11.143399 15.382588 3.059925 12.936448 5.409906 16.468994 2.208412 17.805311 1.088675 18.436626 2.275119 17.516517 3.327891 8.470024 10.525271 8.044675 12.551769 11.824234 11.829542 10.765249 6.229283 15.898199 14.984121 3.851007 2.784701 14.572403 4.031629 18.342580 0.000000 3.335802 17.716983 7.362066 13.962564 7.714608 13.236045 5.650333 15.443693 9.887141 9.071818 11.838803 11.237042 9.796076 11.162820 9.516335 4.803326 16.583645 6.872692 14.151184 3.341018 17.768373 2.276937 19.062855 1.088121 19.821657 2.209370 19.017005 11.930199 9.389669 11.802792 7.454023 9.262939 8.770382 10.447975 13.671123 5.064684 5.392293 16.252315 16.968021 5.511130 15.691374 2.755704 19.489129 0.000000 17.729508 3.335768 13.934363 7.351720 13.219425 7.712709 15.415303 5.651570 11.233155 11.824093 9.062979 9.875974 11.152811 9.792463 12.186974 16.550701 4.803451 14.124403 6.866291 17.752153 3.341024 19.039817 2.276960 19.821014 1.088124 19.037038 2.209378 9.561094 11.804646 9.406519 13.668336 12.675298 13.035863 11.752206 7.468495 16.913399 16.224688 5.391970 5.064840 15.665437 5.517607 19.447591 2.755817 20.875723 0.000000 2.116376 16.212484 6.279131 12.261853 6.614227 11.594428 5.085282 13.685191 8.560832 7.760707 10.275816 9.777590 8.367067 9.616653 8.372151 4.576415 14.787283 5.899691 12.443420 3.265569 16.073459 3.353145 17.318433 2.279926 18.219259 1.086340 17.556147 10.480144 8.004987 10.209996 6.485001 8.441480 7.505018 9.275539 12.045269 5.374711 4.829977 14.496882 15.032475 5.122615 13.939877 4.391064 17.627554 2.789852 19.273932 0.000000 16.190685 2.116341 12.208407 6.256932 11.558443 6.605607 13.631763 5.085167 9.764658 10.244663 7.739969 8.540093 9.585916 8.344215 10.740305 14.726159 4.576350 12.393077 5.886207 16.024827 3.265510 17.260564 3.353147 18.180495 2.279953 17.538125 1.086334 8.359928 10.186037 7.998128 12.024576 11.035293 11.702082 10.426580 6.497062 14.950072 14.442019 4.830034 5.374756 13.889569 5.129551 17.551803 4.391094 19.233795 2.789892 17.910407 0.000000 C19H20N4O4 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 0 348.22769999999974 AuxInfo=1/0/N:15,25,24,23,22,14,13,27,26,12,17,16,9,11,21,20,10,19,18,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:47OOO1O1NNNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s9s11;s10;s11s13;s9;s7;s8;s3s5s7;s4s6s8;s1s16;s2s17;s20;s21;s22;s23;s1s24;s2s25;s12;s13;s14;s5;s15;s15;s15;s6;s16;s16;s17;s17;s7;s8;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7551560 0.0415089 0.0408847 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 105738 LenC2= 13693 LenP2D= 42004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.56D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1253.82492320665 -1253.51695141771 0.307971788950 -1254.15306307407 -0.636111656361 -1254.25533752498 -0.102274450912 -1254.32060411733 -0.065266592348 -1254.33446004607 -0.013855928744 -1254.33582199168 -0.001361945610 -1254.33589365617 -0.000071664494 -1254.33590950631 -0.000015850137 -1254.33572234088 0.000187165427 -1254.33572668557 -0.000004344688 -1254.33572392701 0.000002758562 -1254.33572854357 -0.000004616556 -1254.33572864945 -0.000000105879 -1254.33572865179 -0.000000002339 -1254.33572865185 -0.000000000063 -1254.33572865187 -0.000000000019 -1254.33572865 17 1.248454743771e+03 -7.186676979600e+03 2.554358976640e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 540000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 7.32D+02 1.69D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.14D+02 3.69D+00. 141 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 7.47D-01 6.58D-02. 141 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 3.14D-04 1.34D-03. 102 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 7.10D-08 2.28D-05. 16 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 7.15D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.14D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 685 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.570 2.998 192.860 16.632 -0.623 174.853 637.776 4.426 393.532 56.391 -4.265 321.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5102.600S Fri Feb 2 08:12:22 2018 -18.82881 -18.82813 -18.72542 -18.72443 -14.03451 -14.03427 -14.02433 -14.02364 -10.02558 -10.02492 -9.96265 -9.96198 -9.95596 -9.95532 -9.94717 -9.94658 -9.94235 -9.94085 -9.91514 -9.91354 -9.91322 -9.91293 -9.91259 -9.90671 -9.90148 -9.88523 -9.88462 -1.01680 -1.01616 -0.95596 -0.95517 -0.86240 -0.86005 -0.83967 -0.83728 -0.76336 -0.73421 -0.73353 -0.71220 -0.70567 -0.69660 -0.67074 -0.63749 -0.62856 -0.61862 -0.57820 -0.56406 -0.54667 -0.54606 -0.54014 -0.53000 -0.52199 -0.51226 -0.50256 -0.49155 -0.48028 -0.47871 -0.46758 -0.46224 -0.43135 -0.42515 -0.40556 -0.40291 -0.40081 -0.39985 -0.39680 -0.38770 -0.38121 -0.38039 -0.37724 -0.36977 -0.36949 -0.36695 -0.36389 -0.36258 -0.35823 -0.35314 -0.34884 -0.34204 -0.33928 -0.32569 -0.31931 -0.31790 -0.31669 -0.29672 -0.28268 -0.25274 -0.25211 -0.23035 -0.22031 -0.21976 -0.21411 -0.21328 -0.21109 -0.20069 -0.19958 -0.16429 -0.04127 -0.04035 -0.02889 -0.02593 0.00922 0.01678 0.01924 0.03107 0.03472 0.03629 0.07048 0.07204 0.08171 0.08636 0.09473 0.09923 0.10553 0.11450 0.11521 0.11916 0.11991 0.12351 0.12663 0.13080 0.13535 0.13578 0.13661 0.14331 0.14550 0.14888 0.15754 0.16014 0.16511 0.16815 0.17627 0.17851 0.18448 0.18878 0.19360 0.20643 0.21216 0.22421 0.23076 0.23168 0.23838 0.24053 0.25491 0.26280 0.26629 0.27219 0.27468 0.27935 0.28146 0.28525 0.28647 0.29160 0.29581 0.29924 0.30185 0.30552 0.31042 0.31401 0.31942 0.32410 0.32886 0.33431 0.33506 0.34293 0.34585 0.34997 0.35099 0.35479 0.35697 0.35984 0.36712 0.36878 0.37004 0.37211 0.37464 0.38172 0.38446 0.39185 0.39626 0.40236 0.40446 0.41177 0.41982 0.42414 0.42654 0.42925 0.43004 0.43028 0.44303 0.44891 0.46156 0.46815 0.47781 0.48693 0.49556 0.50245 0.51422 0.52363 0.52704 0.54074 0.54796 0.56154 0.56837 0.57965 0.58121 0.59124 0.60458 0.60749 0.62572 0.63432 0.63934 0.64096 0.64963 0.65293 0.65855 0.66600 0.70789 0.72416 0.72794 0.73705 0.74431 0.75658 0.75960 0.77749 0.78925 0.79560 0.80621 0.81170 0.81768 0.82060 0.83593 0.83747 0.85329 0.86549 0.87471 0.87994 0.88852 0.88999 0.90321 0.92101 0.93559 0.94005 0.94589 0.96600 0.97245 0.97844 0.99942 1.02535 1.02941 1.03665 1.05867 1.06262 1.07739 1.09194 1.09960 1.11356 1.11875 1.12298 1.12851 1.13551 1.14722 1.17406 1.21048 1.21822 1.23087 1.23516 1.25294 1.27664 1.33631 1.34816 1.35074 1.36058 1.37508 1.40945 1.43852 1.45511 1.46020 1.53397 1.69380 1.70805 1.70940 1.75487 22.30262 22.36046 22.36765 22.40295 22.40928 22.43071 22.43135 22.56928 22.56973 22.56995 22.60691 22.63173 22.63417 22.63483 22.67173 22.71053 22.71112 22.74535 22.80664 31.46534 31.47950 31.51147 31.53309 41.49691 41.49777 41.55737 41.56387 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 O O 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 H H H H H H H H H H H H H H H H H H H H -0.222735 -0.222592 -0.295817 -0.295888 -0.493682 -0.495750 -0.422408 -0.420389 0.318920 0.308832 0.517740 -0.672549 -0.331056 -0.368331 -0.856091 -0.455213 -0.457700 0.290367 0.293091 0.353712 0.355661 -0.417063 -0.417431 -0.254921 -0.254972 -0.172008 -0.171794 0.214582 0.305600 0.306097 0.306227 0.226548 0.228243 0.242963 0.284864 0.235411 0.278351 0.278224 0.235443 0.286406 0.285671 0.260012 0.259857 0.253172 0.253014 0.259721 0.259659 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 O O 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 -0.222735 -0.222592 -0.295817 -0.295888 -0.187455 -0.210886 -0.136001 -0.134718 0.318920 0.308832 0.517740 -0.457967 -0.025456 -0.062234 -0.158338 0.058549 0.055967 0.290367 0.293091 0.353712 0.355661 -0.157051 -0.157575 -0.001749 -0.001958 0.087714 0.087866 0.00000 1.03557921e-01 3.16548684e+00 -1.37562918e-01 4.44570269e+02 2.99824616e+00 1.92860121e+02 1.66317051e+01 -6.22988553e-01 1.74852573e+02 -3.9178 -0.0011 -0.0004 0.0010 0.8482 2.3239 10.0724 11.9311 21.1595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7915 11.9289 21.1437 29.2217 33.7433 40.3034 42.1386 53.2674 67.8740 70.6739 79.9654 131.6129 148.0947 169.3741 171.6516 188.5416 192.3631 223.8957 228.1431 238.5524 273.2151 293.4157 298.7028 318.2046 321.1971 329.6204 358.6914 391.8094 424.9672 440.9733 450.9867 475.1343 534.5275 557.4154 570.1278 590.3233 594.0932 596.2687 596.6875 623.7859 643.9769 675.4418 683.9969 701.9509 703.4049 724.9510 730.9329 731.8574 739.1282 760.8241 780.3802 815.8444 820.2386 822.9793 855.0662 866.5714 867.1951 875.0081 875.2460 877.6796 878.1228 878.6589 909.4425 936.9049 952.2664 987.3437 997.3921 1000.4534 1007.4238 1023.0091 1025.5085 1040.9335 1048.3928 1048.5448 1085.5997 1106.8879 1129.3108 1133.6942 1134.0818 1184.6519 1185.3573 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