Gaussian 09 GINC-KIMIK2025 CBGUSER 000131586 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 357.1314609999998 0 1 AuxInfo=1/0/N:17,20,21,25,22,23,18,15,24,16,19,14,13,11,12,10,9,3,4,6,7,8,5,2,1/E:(20,21)/CRV:1.3,2.3,5.3,9.3,14.2,19.1,22.1,25.4/rA:43P4OOO1OOOO1NNN2NNCCCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s9s10;s11s14;s2s9;s14;s3s16;s10s12s13;s10s17;s18;s9s11;s2s21;s4s12s15;s5s23;s15;s16;s17;s18;s19;s20;s21;s21;s23;s22;s12;s25;s25;s13;s13;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15307.inp" -scrdir="/scratch/" chk=000131586.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131586 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 31 16 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 5 6 7 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 23 23 25 25 5 6 7 8 16 23 18 41 24 25 42 43 14 16 22 14 19 20 15 22 19 24 36 19 39 40 15 17 24 26 18 27 20 28 21 29 30 31 23 32 33 35 25 34 37 38 1.6182 1.6172 1.6171 1.5007 1.4392 1.4359 1.4252 0.9724 1.2325 1.4187 0.9808 0.9809 1.4243 1.4437 1.3614 1.4237 1.4428 1.3092 1.4955 1.3007 1.4599 1.3792 1.0151 1.4643 1.019 1.0191 1.53 1.5065 1.5165 1.0981 1.5228 1.0952 1.3578 1.0807 1.512 1.0944 1.0971 1.0876 1.5198 1.0943 1.0953 1.0967 1.5164 1.0972 1.0937 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 5 6 6 7 16 18 1 1 1 14 14 16 14 14 19 15 19 19 24 19 19 39 9 9 9 10 10 15 11 11 11 14 14 24 2 2 2 9 9 18 14 14 20 3 3 3 16 16 21 10 10 10 12 12 13 10 10 17 18 18 18 23 23 32 9 9 11 2 2 2 21 21 25 4 4 12 5 5 5 23 23 37 1 1 1 1 1 1 2 3 5 6 7 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 6 7 8 7 8 8 23 41 25 42 43 16 22 22 19 20 20 22 24 36 36 39 40 40 10 15 17 15 17 17 14 24 26 24 26 26 9 18 27 18 27 27 20 28 28 16 21 29 21 29 29 12 13 30 13 30 30 17 31 31 23 32 33 32 33 33 11 35 35 21 25 34 25 34 34 12 15 15 23 37 38 37 38 38 103.7468 102.8637 115.0118 103.2943 115.3056 114.9796 108.9429 107.3762 118.4341 118.9363 118.9399 125.8401 105.4198 126.1888 123.0628 93.4191 129.7198 102.7908 124.8209 117.1088 117.2511 109.2521 109.0155 106.2787 117.2241 104.5118 117.8062 113.499 83.6332 119.8729 105.8143 106.3769 107.8142 118.3003 110.447 107.5899 110.0099 106.9345 106.8478 110.5816 111.1452 111.1634 87.8991 135.4476 136.2756 108.7701 109.8868 107.8309 102.9066 113.9483 113.369 108.1433 122.5155 106.7139 106.8089 104.9973 106.408 94.2413 133.7942 131.9615 101.7863 113.8033 110.1637 111.3934 111.1995 108.4227 120.3413 117.3172 122.3343 106.0753 109.7754 106.4409 113.4917 110.832 109.9196 122.384 120.9319 116.6839 108.8818 108.4536 109.6617 110.6912 110.1281 108.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 7 8 5 7 8 5 6 8 23 23 23 16 16 16 41 41 41 1 1 1 16 16 16 22 22 22 14 14 14 22 22 22 14 14 16 16 19 19 19 20 20 20 14 14 14 20 20 20 14 14 19 19 22 22 22 15 15 24 24 24 36 36 36 19 19 36 36 39 39 39 40 40 40 9 9 9 10 10 10 17 17 17 9 9 10 10 15 15 11 11 14 14 26 26 2 2 2 9 9 9 27 27 27 14 14 28 28 3 3 3 16 16 16 29 29 29 18 18 18 32 32 32 33 33 33 2 2 2 21 21 21 34 34 34 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 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 10 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 5 5 5 6 6 6 7 7 7 16 16 16 23 23 23 18 18 18 25 25 25 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 15 15 15 22 22 19 19 19 19 19 19 24 24 24 24 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 24 24 24 24 24 24 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 42 42 42 43 43 43 9 18 27 21 25 34 16 21 29 23 37 38 10 15 17 10 15 17 2 18 27 2 18 27 11 35 11 35 9 15 17 9 15 17 12 13 30 12 13 30 17 31 17 31 14 24 26 9 35 10 13 30 10 13 30 4 15 4 15 10 12 30 10 12 30 11 24 26 11 24 26 11 24 26 20 28 20 28 20 28 4 12 4 12 4 12 3 21 29 3 21 29 3 21 29 10 31 10 31 23 32 33 23 32 33 23 32 33 2 25 34 2 25 34 2 25 34 5 37 38 5 37 38 5 37 38 53.1506 -54.2286 -179.9989 175.4875 -77.456 48.8218 -173.8278 78.4489 -48.0367 -116.5872 3.543 122.6554 19.2865 142.273 -98.8072 -175.7287 -63.7784 60.239 179.9968 -59.4859 59.4386 45.6479 172.2565 -51.8407 -117.0551 9.5535 145.4563 -127.3898 114.7138 -9.2536 31.8084 -86.088 149.9446 -5.7066 173.3389 -168.3305 10.7151 91.9273 -30.1433 -150.0095 -124.6785 113.2509 -6.6153 47.1167 171.8505 -65.3858 -82.1805 42.5533 165.3171 7.3182 -173.2798 146.7979 -33.8001 7.2456 133.888 -110.9437 -1.2853 179.7183 -36.3739 -169.9952 77.273 154.3082 20.6869 -92.0449 -169.3096 10.5473 -0.0055 179.8514 176.1183 -58.5486 53.2136 60.3701 -174.2968 -62.5346 -10.4976 -129.5323 105.9224 118.392 -0.6427 -125.188 -145.2757 95.6895 -28.8558 123.8581 -62.6663 6.3706 179.8462 -107.1196 66.356 70.7264 -109.1327 -170.5331 9.6078 -44.5937 135.5472 91.7426 -24.774 -147.9383 -148.4942 94.9891 -28.1752 -24.5373 -141.0539 95.7818 -6.906 173.6746 179.7168 0.2973 -80.7304 39.2243 161.2258 34.9873 154.942 -83.0565 158.5371 -81.5081 40.4934 -34.0637 -154.6724 81.074 -155.7014 83.6899 -40.5638 83.2344 -37.3743 -161.628 61.0306 -58.0989 -178.6989 179.5277 60.3983 -60.2017 -55.7255 -174.855 64.5451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 15161 LenP2D= 46977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.71D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00132 0.00237 0.00285 0.00340 0.00493 0.00733 0.00758 0.01021 0.01088 0.01232 0.01308 0.01429 0.01517 0.01771 0.02380 0.02512 0.02588 0.02720 0.02756 0.02990 0.03174 0.03542 0.03741 0.03906 0.04326 0.04594 0.04889 0.05186 0.05260 0.05443 0.05624 0.05715 0.05850 0.05917 0.06077 0.06342 0.06757 0.06946 0.07042 0.07338 0.07906 0.08119 0.08198 0.08532 0.09239 0.10541 0.11221 0.12191 0.12367 0.12951 0.13597 0.14155 0.14268 0.14593 0.15080 0.15264 0.15335 0.15745 0.15993 0.16016 0.16079 0.16115 0.16646 0.16680 0.16884 0.18074 0.18557 0.19303 0.20011 0.20752 0.21112 0.22030 0.22409 0.22993 0.24797 0.25059 0.26078 0.27562 0.27942 0.28566 0.29539 0.29801 0.30269 0.30841 0.30885 0.33868 0.33958 0.34010 0.34051 0.34181 0.34235 0.34242 0.34315 0.34323 0.34374 0.34455 0.35107 0.35871 0.35951 0.36798 0.37504 0.38871 0.38980 0.39724 0.41712 0.42033 0.43790 0.44535 0.45034 0.45165 0.46551 0.47252 0.47688 0.48749 0.49914 0.51396 0.52368 0.52926 0.54614 0.62679 0.70352 0.89864 RFO step: Lambda=-9.92929788D-08. 1 2 3 0.00217975 0.00000230 0.00000000 0.00000167 0.00000096 0.00000096 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.21980 3.28137 3.24452 2.98389 2.81651 2.80539 2.78337 1.87106 2.38808 2.81683 1.87310 1.87015 2.76463 2.73677 2.66740 2.95295 2.78767 2.75594 2.86171 2.48377 2.81035 2.61450 1.93444 2.75746 1.93628 1.93537 2.97615 2.89937 2.91755 2.09025 2.95640 2.08805 2.59431 2.05314 2.91936 2.08987 2.10446 2.05712 2.92216 2.08557 2.09254 2.06209 2.86859 2.09343 2.08982 2.08790 1.86719 1.73830 1.99411 1.71046 2.01500 2.09718 1.88002 1.91125 2.09594 1.99340 2.02076 2.13490 1.87322 2.18461 2.00836 1.50752 2.16190 1.82744 2.13681 2.07410 2.06230 1.99856 1.95703 1.96655 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0.00240 0.00238 0.00241 0.00236 -0.00001 0.00005 0.00002 -0.00014 -0.00009 -0.00012 -0.00033 -0.00027 -0.00031 -0.00004 -0.00031 -0.00007 -0.00034 0.00021 -0.00006 0.00043 0.00054 0.00036 0.00046 0.00045 0.00056 0.00148 0.00136 0.00149 0.00143 0.00131 0.00144 0.00149 0.00137 0.00150 0.00006 0.00007 0.00034 0.00036 -0.00082 -0.00095 -0.00080 -0.00074 -0.00087 -0.00072 -0.00081 -0.00094 -0.00079 -0.00021 -0.00031 -0.00012 -0.00011 -0.00020 -0.00002 -0.00019 -0.00029 -0.00011 -0.00026 -0.00047 -0.00038 -0.00024 -0.00046 -0.00037 -0.00044 -0.00065 -0.00056 3.21972 3.28123 3.24451 2.98381 2.81656 2.80521 2.78332 1.87106 2.38808 2.81679 1.87311 1.87012 2.76447 2.73658 2.66731 2.95310 2.78757 2.75572 2.86178 2.48378 2.81029 2.61454 1.93445 2.75741 1.93630 1.93536 2.97628 2.89937 2.91757 2.09024 2.95650 2.08808 2.59435 2.05314 2.91949 2.08988 2.10449 2.05711 2.92219 2.08558 2.09252 2.06210 2.86855 2.09349 2.08982 2.08791 1.86702 1.73862 1.99419 1.71033 2.01511 2.09696 1.87981 1.91126 2.09606 1.99336 2.02069 2.13530 1.87335 2.18481 2.00845 1.50755 2.16202 1.82742 2.13666 2.07438 2.06206 1.99847 1.95709 1.96660 2.00760 1.76053 2.17029 1.98788 1.49652 2.04841 1.84304 2.00323 1.86272 2.01882 1.90348 1.82597 1.90966 1.84647 1.92221 2.01529 1.88302 1.88643 1.58070 2.32048 2.38192 1.82454 1.95078 1.93246 1.83040 1.94242 1.97506 1.94924 1.91031 1.82537 1.89906 1.88404 1.99594 1.67813 2.20485 2.39995 1.78237 1.96477 1.92436 1.97341 1.92075 1.89630 2.03665 2.09935 2.14715 1.80581 1.90237 1.91145 1.98867 1.93151 1.91986 2.14853 2.11580 2.01773 1.86100 1.91963 1.88874 1.92972 1.94073 1.92262 0.92980 -0.84153 -3.10041 1.65589 -2.83548 -0.58500 2.97838 1.07893 -1.11493 -2.46236 -0.28077 1.75378 0.61742 2.73947 -1.44259 3.10774 -1.20496 1.01427 -2.92873 -0.83583 1.26522 0.91088 3.05795 -0.88161 -1.80819 0.33889 2.68251 -1.86908 2.33403 0.22219 0.77309 -1.30698 2.86436 -0.19886 2.93343 -2.90274 0.22955 1.75188 -0.26843 -2.32986 -2.33320 1.92968 -0.13175 0.85782 2.96192 -1.17540 -0.94513 1.15897 -2.97835 0.14779 -3.01438 2.20670 -0.95546 0.27290 2.51781 -1.75120 -0.05895 3.09222 -0.78313 -2.89379 1.21414 2.20344 0.09278 -2.08248 3.13620 0.04498 0.14859 -2.94263 2.93409 -1.21470 0.89307 0.66513 2.79953 -1.37589 -0.37224 -2.60787 1.62386 1.78843 -0.44720 -2.49865 -2.78557 1.26198 -0.78947 2.19185 -0.93722 0.13972 -2.98936 -1.86330 1.29081 1.61156 -1.57938 -2.51795 0.57429 -0.42374 2.66850 1.88911 -0.16570 -2.30730 -2.27950 1.94887 -0.19272 -0.16951 -2.22432 1.91727 -0.15026 3.01588 2.97804 -0.13902 -1.44340 0.67811 2.79878 0.52343 2.64494 -1.51758 2.64375 -1.51792 0.60275 -0.69855 -2.76155 1.34743 -2.81410 1.40609 -0.76812 1.34505 -0.71795 -2.89216 1.37185 -0.71453 -2.85607 -2.90453 1.29228 -0.84926 -0.72409 -2.81047 1.33117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000013 0.009322 0.002179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.613542e-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 1 1 1 1 2 2 3 3 4 5 6 7 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 23 23 25 25 5 6 7 8 16 23 18 41 24 25 42 43 14 16 22 14 19 20 15 22 19 24 36 19 39 40 15 17 24 26 18 27 20 28 21 29 30 31 23 32 33 35 25 34 37 38 1.7038 1.7364 1.7169 1.579 1.4904 1.4845 1.4729 0.9901 1.2637 1.4906 0.9912 0.9896 1.463 1.4482 1.4115 1.5626 1.4752 1.4584 1.5144 1.3144 1.4872 1.3835 1.0237 1.4592 1.0246 1.0242 1.5749 1.5343 1.5439 1.1061 1.5645 1.1049 1.3729 1.0865 1.5449 1.1059 1.1136 1.0886 1.5463 1.1036 1.1073 1.0912 1.518 1.1078 1.1059 1.1049 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 5 6 6 7 16 18 1 1 1 14 14 16 14 14 19 15 19 19 24 19 19 39 9 9 9 10 10 15 11 11 11 14 14 24 2 2 2 9 9 18 14 14 20 3 3 3 16 16 21 10 10 10 12 12 13 10 10 17 18 18 18 23 23 32 9 9 11 2 2 2 21 21 25 4 4 12 5 5 5 23 23 37 1 1 1 1 1 1 2 3 5 6 7 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 6 7 8 7 8 8 23 41 25 42 43 16 22 22 19 20 20 22 24 36 36 39 40 40 10 15 17 15 17 17 14 24 26 24 26 26 9 18 27 18 27 27 20 28 28 16 21 29 21 29 29 12 13 30 13 30 30 17 31 31 23 32 33 32 33 33 11 35 35 21 25 34 25 34 34 12 15 15 23 37 38 37 38 38 106.9824 99.5974 114.2538 98.0021 115.4513 120.1598 107.717 109.5063 120.0884 114.2132 115.781 122.321 107.3276 125.1689 115.0708 86.3746 123.8675 104.7046 122.4304 118.8374 118.1612 114.5092 112.1298 112.6751 115.0264 100.8738 124.3352 113.9102 85.748 117.3627 105.6005 114.7774 106.726 115.6706 109.0563 104.6212 109.4196 105.7975 110.1316 115.4612 107.8865 108.0903 90.5678 132.9534 136.4738 104.5375 111.7669 110.7214 104.8716 111.2938 113.1692 111.6767 109.4545 104.5876 108.8151 107.9494 114.3521 96.1464 126.3279 137.5114 102.1235 112.5754 110.2557 113.0725 110.0524 108.6432 116.6932 120.2874 123.0172 103.4685 108.9922 109.51 113.941 110.6737 110.005 123.1052 121.2273 115.603 106.6251 109.9813 108.2211 110.5567 111.2021 110.1634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 6 7 8 5 7 8 5 6 8 23 23 23 16 16 16 41 41 41 1 1 1 16 16 16 22 22 22 14 14 14 22 22 22 14 14 16 16 19 19 19 20 20 20 14 14 14 20 20 20 14 14 19 19 22 22 22 15 15 24 24 24 36 36 36 19 19 36 36 39 39 39 40 40 40 9 9 9 10 10 10 17 17 17 9 9 10 10 15 15 11 11 14 14 26 26 2 2 2 9 9 9 27 27 27 14 14 28 28 3 3 3 16 16 16 29 29 29 18 18 18 32 32 32 33 33 33 2 2 2 21 21 21 34 34 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 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 10 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 5 5 5 6 6 6 7 7 7 16 16 16 23 23 23 18 18 18 25 25 25 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 15 15 15 22 22 19 19 19 19 19 19 24 24 24 24 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 24 24 24 24 24 24 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 42 42 42 43 43 43 9 18 27 21 25 34 16 21 29 23 37 38 10 15 17 10 15 17 2 18 27 2 18 27 11 35 11 35 9 15 17 9 15 17 12 13 30 12 13 30 17 31 17 31 14 24 26 9 35 10 13 30 10 13 30 4 15 4 15 10 12 30 10 12 30 11 24 26 11 24 26 11 24 26 20 28 20 28 20 28 4 12 4 12 4 12 3 21 29 3 21 29 3 21 29 10 31 10 31 23 32 33 23 32 33 23 32 33 2 25 34 2 25 34 2 25 34 5 37 38 5 37 38 5 37 53.2405 -48.2533 -177.6775 94.9117 -162.4397 -33.4789 170.4597 61.6209 -64.0833 -140.9921 -15.9998 100.5781 35.312 156.8943 -82.7224 178.1174 -68.9876 58.1699 -167.947 -48.0467 72.34 52.0804 175.1161 -50.6173 -103.6175 19.4182 153.6848 -107.0571 133.7619 12.7611 44.2183 -74.9628 164.0364 -11.3983 168.0796 -166.2193 13.2586 100.3952 -15.3726 -133.4844 -133.6722 110.56 -7.5518 49.1402 169.7023 -67.3547 -54.1509 66.4112 -170.6458 8.4716 -172.7065 126.4297 -54.7484 15.6325 144.2596 -100.3354 -3.3714 177.1662 -44.8874 -165.8224 69.5471 126.2828 5.3478 -119.2828 179.7169 2.6094 8.4899 -168.6176 167.9727 -69.7376 51.0319 37.9732 160.2629 -78.9676 -21.3275 -149.423 93.0393 102.478 -25.6176 -143.1552 -159.5826 72.3218 -45.2159 125.5862 -53.6812 8.0095 -171.2579 -106.7712 73.9614 92.3109 -90.5225 -144.2887 32.8779 -24.3046 152.862 108.1531 -9.5723 -132.2839 -130.6878 111.5868 -11.1248 -9.7974 -127.5228 109.7656 -8.6123 172.7929 170.6091 -7.9857 -82.6537 38.9073 160.4041 30.0326 151.5937 -86.9095 151.5223 -86.9167 34.5801 -40.0118 -158.2072 77.2093 -161.23 80.5746 -44.0089 77.0766 -41.1187 -165.7023 78.6158 -40.9122 -163.6192 -166.4032 74.0688 -48.6381 -41.4624 -160.9905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 357.1314609999998 AuxInfo=1/0/N:17,20,21,25,22,23,18,15,24,16,19,14,13,11,12,10,9,3,4,6,7,8,5,2,1/E:(20,21)/CRV:1.3,2.3,5.3,9.3,14.2,19.1,22.1,25.4/rA:43P4OOO1OOOO1NNN2NNCCCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s9s10;s11s14;s2s9;s14;s3s16;s10s12s13;s10s17;s18;s9s11;s2s21;s4s12s15;s5s23;s15;s16;s17;s18;s19;s20;s21;s21;s23;s22;s12;s25;s25;s13;s13;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.332713 0.000000 6.819160 3.097186 0.000000 8.964260 6.494893 8.147799 0.000000 1.618216 2.815804 5.233500 8.250975 0.000000 1.617205 4.593970 7.277742 8.034597 2.545140 0.000000 1.617080 5.187388 7.140316 10.126160 2.529571 2.536340 0.000000 1.500739 5.199747 7.770744 9.636259 2.631429 2.634843 2.629986 0.000000 6.199434 2.361741 3.598977 4.619316 4.896051 5.926010 7.065262 7.146059 0.000000 7.649441 3.884032 4.983567 4.040549 6.395785 7.451898 8.804358 8.231319 2.431182 0.000000 6.616240 4.048118 5.790434 2.964549 5.764217 5.780154 7.554122 7.579070 2.309617 3.440548 0.000000 8.260849 5.406113 7.138457 2.289534 7.365648 7.693738 9.577100 8.722059 3.898832 2.350506 3.358175 0.000000 8.409244 5.484461 7.091695 4.626657 7.410740 8.253241 9.824111 8.569716 4.717431 2.548957 5.143305 2.347700 0.000000 7.383762 3.568222 4.502070 3.742925 6.130278 7.034757 8.373064 8.200744 1.424293 1.423657 2.413365 2.871643 3.860643 0.000000 7.712347 4.506860 5.786426 2.395884 6.690633 7.044976 8.722548 8.567697 2.336977 2.470741 1.495488 2.465884 4.307304 1.529958 0.000000 5.725523 1.439228 2.397272 5.988432 4.222316 5.830088 6.491020 6.632213 1.443749 3.071270 3.663614 4.946566 5.170556 2.553640 3.746666 0.000000 8.602282 4.471193 4.409338 4.625246 7.224985 8.388844 9.503094 9.418699 2.509993 1.954662 3.753851 3.727888 4.336496 1.506513 2.628002 3.170725 0.000000 6.206598 2.380568 1.425220 7.001853 4.692915 6.378229 6.612627 7.290396 2.439084 4.335726 4.468563 6.250236 6.605433 3.557393 4.642049 1.522811 3.801758 0.000000 7.596325 4.466065 6.171975 3.636564 6.551729 7.304278 8.926118 7.984098 3.370831 1.442842 3.698886 1.459882 1.464274 2.519895 2.907520 4.057387 3.319166 5.474995 0.000000 8.757240 4.720685 5.025233 4.656050 7.406960 8.626047 9.822543 9.376104 3.135665 1.309243 4.310942 3.167624 3.179732 1.990790 3.095805 3.630001 1.357807 4.594267 2.492032 0.000000 5.145472 2.362251 2.404919 7.536381 3.761574 5.323072 5.316149 6.384521 3.154890 5.361391 4.704802 6.980977 7.468336 4.516542 5.313527 2.373572 5.088187 1.512046 6.282966 5.859641 0.000000 5.756857 2.831693 4.615938 4.138078 4.717084 5.156485 6.620008 6.792474 1.361373 3.282980 1.300750 3.959261 5.241108 2.216543 2.188552 2.501754 3.546018 3.281827 3.808568 4.170524 3.449462 0.000000 3.917752 1.435946 2.948013 7.589360 2.388384 4.358919 4.342374 5.011819 3.330371 5.214730 4.869810 6.737014 6.920137 4.692054 5.538153 2.339893 5.482867 2.352612 5.876898 5.937325 1.519777 3.587538 0.000000 8.272486 5.448440 7.060471 1.232459 7.408138 7.521911 9.455624 8.934615 3.580267 2.816786 2.411482 1.379203 3.675076 2.615457 1.516524 4.887298 3.582048 5.988668 2.516524 3.530010 6.628738 3.342716 6.623198 0.000000 2.611035 2.415511 4.434409 7.875121 1.418684 2.974096 2.963894 3.920951 4.202547 6.125888 5.117949 7.236979 7.590876 5.571038 6.103685 3.577705 6.599947 3.710246 6.530197 7.030102 2.538963 3.976698 1.516364 7.054116 0.000000 8.565656 5.294533 6.125481 2.607121 7.530708 7.848207 9.463931 9.509104 2.982192 3.235446 2.108838 3.247418 5.151648 2.172675 1.098131 4.370750 2.739949 4.984165 3.833279 3.486533 5.711736 2.853426 6.187019 2.124212 6.798598 0.000000 6.336334 2.045624 2.450673 6.265499 4.796105 6.588727 7.187610 7.062222 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2.576157 1.383535 3.699678 2.640192 1.543899 5.030646 3.367127 6.238685 2.516481 3.395461 7.120053 3.563602 6.993733 0.000000 2.769750 2.444373 4.556691 8.843876 1.490602 3.257195 3.019113 4.129769 4.609003 5.907019 5.825539 7.546064 7.079275 5.823121 6.621702 3.706734 6.856067 3.779126 6.389907 6.986152 2.569151 4.650947 1.517992 7.695886 0.000000 9.253218 5.211849 5.893638 2.519310 8.107646 8.640734 10.054873 10.252578 2.865239 3.482236 2.116811 3.307589 5.221789 2.200309 1.106111 4.248705 2.814045 5.029643 3.866546 3.665081 6.092463 2.813276 6.408623 2.114061 7.324717 0.000000 6.400186 2.139139 2.317459 6.324945 4.837561 6.648220 7.277671 7.174510 2.073949 2.851605 4.354615 5.157529 4.970151 2.588868 4.063476 1.104949 2.824420 2.177610 4.171314 3.171230 3.248328 3.396100 3.001454 5.187473 4.384361 4.534531 0.000000 9.467836 5.093507 4.495876 4.780398 8.013431 9.401185 10.391760 10.219120 3.249990 3.189127 4.500516 4.525595 5.304992 2.409604 3.311337 3.767298 1.086476 4.459289 4.425191 2.286506 5.923176 4.353174 6.132980 4.102018 7.461566 3.111529 3.280653 0.000000 7.274010 3.276053 2.131937 6.949012 5.750498 7.361431 7.547198 8.468101 2.613169 4.958093 4.295259 6.623801 7.232375 3.814829 4.561457 2.219727 4.319927 1.105912 6.056347 5.312537 2.225766 3.191554 3.366528 6.080112 4.597418 4.567024 2.868662 4.300649 0.000000 6.444832 3.785202 6.346671 4.046018 5.735641 5.720685 7.710481 7.076303 3.258401 2.060054 3.032114 2.114862 2.170144 2.799282 2.938862 3.996094 3.959574 5.481230 1.113633 3.435084 5.918947 3.207973 5.228074 2.870242 5.629910 4.041280 4.195372 5.017492 5.807175 0.000000 8.989622 5.400384 5.993181 4.955409 7.789902 8.924007 10.302918 9.335356 4.367361 2.278779 5.390513 3.544895 3.137047 3.151549 4.150203 4.706195 2.296474 5.993524 3.096293 1.088580 7.142835 5.393312 6.677862 4.083609 7.768619 4.602537 3.969528 2.965172 6.293206 4.079403 0.000000 5.700797 3.360803 2.657832 9.199341 4.223256 6.257078 5.550018 6.919822 4.493799 6.512405 6.177815 8.416072 8.423056 5.855695 6.757344 3.413616 6.494507 2.216684 7.485258 7.125711 1.103638 4.876244 2.224140 8.175865 3.037702 7.044718 4.027492 6.660657 2.781793 6.999811 7.990698 0.000000 5.418220 2.766880 3.427902 7.936708 4.134796 5.461482 5.370044 6.818943 3.535894 5.785234 4.713911 7.304896 7.622610 4.996804 5.571115 2.936645 5.981749 2.190267 6.522829 6.630233 1.107327 3.457294 2.188963 6.969180 2.700793 5.912927 3.918149 6.298097 2.441126 5.887359 7.609462 1.795976 0.000000 4.207458 2.128282 2.900532 8.803962 2.508712 5.055541 4.726416 5.072481 4.198660 5.301421 6.120396 7.440851 6.798781 5.261231 6.465025 2.838601 5.853863 2.789009 6.207423 6.009502 2.197255 4.874294 1.107796 7.611325 2.163813 7.058072 3.053067 6.302965 3.867394 5.785667 6.683477 2.491599 3.100771 0.000000 6.089856 2.845585 4.700857 5.450812 5.085266 5.452139 6.538813 7.395140 2.176418 4.243112 2.116904 5.022259 5.889461 3.340948 3.304441 2.817030 4.736170 3.269635 4.575086 5.303081 3.317759 1.091213 3.591289 4.558667 4.003263 3.807572 3.851433 5.294429 3.169365 3.861327 6.353880 4.343752 2.710430 4.605462 0.000000 9.265531 6.379093 8.237727 2.565713 8.561565 8.485347 10.575766 9.752713 5.068365 3.243125 4.295214 1.023661 2.501094 3.877724 3.411289 6.113442 4.323705 7.544107 2.174421 3.644366 8.341440 5.097815 7.862336 2.073374 8.446250 4.113758 6.047635 5.204792 7.624216 2.873553 3.845597 9.410376 8.316458 8.334819 6.019396 0.000000 2.935649 2.560309 5.104461 8.269275 2.138099 2.781929 3.202490 4.415923 4.393808 5.747894 5.183537 7.074278 6.820758 5.599939 6.158160 3.825174 6.815421 4.062472 6.031972 6.957538 2.947270 4.117474 2.169379 7.173859 1.105886 6.893855 4.658981 7.484581 4.703940 5.147538 7.799127 3.614334 2.683902 3.068633 3.358245 7.972093 0.000000 3.094134 3.401393 4.888770 9.774444 2.114845 3.762616 2.720068 4.475148 5.438413 6.934324 6.645018 8.586902 8.180414 6.737587 7.508969 4.485882 7.729840 4.202480 7.466057 7.956526 2.758958 5.438742 2.176735 8.658879 1.104870 8.131248 5.175962 8.246236 4.950978 6.701622 8.753026 2.842348 2.829974 2.628882 4.677575 9.505052 1.812752 0.000000 7.631428 5.757461 8.157525 4.996738 7.168229 7.006167 9.159245 7.781751 5.478416 3.314199 5.347973 2.744038 1.024637 4.642181 4.856343 6.017277 5.208006 7.577827 2.102282 4.114586 8.072017 5.662854 7.144094 4.107771 7.488723 5.844826 5.856456 6.259756 8.014201 2.490092 4.113060 9.097627 8.196915 7.445120 6.346945 2.612957 7.137869 8.592523 0.000000 7.021474 4.809905 6.899037 5.578089 6.293508 6.769366 8.567721 7.124700 4.800559 2.492517 5.405213 3.286282 1.024153 4.040100 4.799993 5.006574 4.364659 6.552757 2.074618 3.155647 7.124073 5.371113 6.132363 4.491887 6.682533 5.754734 4.619437 5.390543 7.125970 2.621121 3.079557 8.070725 7.457199 6.235031 6.059329 3.491090 6.567931 7.774130 1.705244 0.000000 7.536195 4.103454 0.990124 8.863298 5.864539 8.147777 7.747883 8.499607 4.366091 6.080283 6.464983 8.209170 8.269125 5.339529 6.491395 3.288295 5.360913 2.030688 7.386892 6.157465 2.759788 5.303986 3.627771 7.904403 5.002920 6.548256 3.301140 5.183001 2.395803 7.272374 6.899406 2.545264 3.635358 3.430782 5.272698 9.150766 5.595103 5.131544 9.137487 7.889052 0.000000 2.325823 4.768310 7.908411 8.992982 3.270732 0.991200 3.508902 2.942939 6.470052 6.608272 6.672278 7.324144 6.432699 7.134940 7.520627 6.191946 8.383414 7.017786 6.219125 7.991223 6.196902 6.100680 4.982495 7.921028 3.904432 8.521890 6.723984 9.316833 7.726422 5.260281 8.565392 6.890637 6.035343 5.479478 5.649993 7.916660 3.406978 4.569321 6.283807 6.178765 8.584287 0.000000 2.324919 6.172384 8.378982 11.846235 3.532865 2.828769 0.989643 3.200324 8.285603 9.206183 8.924478 10.410933 9.645685 9.383386 9.945033 7.568209 10.542729 7.670744 9.254144 10.450422 6.304980 7.993069 5.411701 10.754205 3.925635 10.761379 8.196314 11.261806 8.406941 8.321620 11.120147 6.434868 6.157147 5.709667 7.192655 11.161806 3.943174 3.607450 9.704979 9.237609 8.695640 3.692917 0.000000 0.3058670 0.1070467 0.0924543 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= 280 280 281 281 281 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 15008 LenP2D= 46181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.82D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 281 281 281 281 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1607.13349615439 -1606.89510796654 0.238388187843 -1607.54398382290 -0.648875856360 -1607.69866268869 -0.154678865790 -1607.82668214671 -0.128019458021 -1607.83249738828 -0.005815241562 -1607.83444678755 -0.001949399273 -1607.83478684534 -0.000340057793 -1607.83482030554 -0.000033460193 -1607.83512454469 -0.000304239158 -1607.83512345022 0.000001094475 -1607.83512597063 -0.000002520414 -1607.83512785648 -0.000001885848 -1607.83512800277 -0.000000146287 -1607.83512801299 -0.000000010219 -1607.83512801320 -0.000000000216 -1607.83512801328 -0.000000000079 -1607.83512801329 -0.000000000013 -1607.83512801 18 1.604185561246e+03 -8.934415500609e+03 3.144394240169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. -1.89177985e+00 -1.61990345e+00 3.72920647e-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 15 8 8 8 8 8 8 8 7 7 7 7 7 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 0.005848163 -0.000763833 -0.014093789 0.007561050 0.020214336 -0.008246072 0.001579965 -0.008069691 -0.030415576 0.019081991 0.024498897 0.028327261 0.012763793 -0.012294364 -0.023939103 0.028934583 0.025859301 0.045932584 -0.043989522 -0.034039040 0.028898933 -0.022198736 0.046260170 -0.066198764 0.000321053 0.003982364 -0.002429281 -0.051812518 0.110899462 -0.092759216 -0.000583235 0.002936352 0.008873901 0.011353618 0.006268223 0.003071054 0.004718608 -0.024311344 -0.006174391 0.003062688 -0.025911459 0.024041514 0.002936050 0.003972516 0.016898971 0.016025713 -0.004036296 -0.004584262 0.025553113 -0.039803337 0.029072953 0.002320567 -0.009125034 0.013048538 -0.020399918 0.024986876 0.016092576 0.077764894 -0.086168778 -0.019741396 -0.010928044 0.002032249 0.012838781 -0.053645851 0.011890841 0.022151759 -0.026024703 0.000442552 -0.002571150 -0.001948578 -0.013970659 -0.024257116 0.015177995 -0.020828060 0.017749733 0.003844751 0.000260228 0.002030520 0.010047264 -0.002687539 -0.000954979 -0.002038327 -0.002600688 0.001968720 0.007911279 0.006551992 0.006871025 -0.017400870 -0.003740112 0.004922599 -0.003219536 0.008008643 -0.004565012 -0.001417681 -0.005564951 0.002370143 -0.000602913 0.003768698 0.006577064 -0.007047297 -0.004692546 -0.002887862 0.003666895 0.003942012 0.001865719 0.005843288 0.006630945 0.002137836 0.005743445 0.002536528 0.008011952 -0.005920244 -0.005837162 0.004637022 0.004218446 0.010382859 0.002093064 -0.000409266 -0.008582150 -0.009806342 -0.005592579 -0.015146079 0.002380263 0.003751281 0.004598450 0.001437300 -0.004850677 -0.002751373 -0.000677473 0.110899462 0.023619650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1607.92920917379 -1607.92929148585 -0.000082312060 -1607.92928639287 0.000005092987 -1607.92957516897 -0.000288776102 -1607.92957715228 -0.000001983312 -1607.92957701913 0.000000133147 -1607.92957799338 -0.000000974244 -1607.92957813344 -0.000000140065 -1607.92957813805 -0.000000004607 -1607.92957813869 -0.000000000640 -1607.92957813874 -0.000000000055 -1607.92957813872 0.000000000022 -1607.92957814 12 1.601356179067e+03 -8.786301545955e+03 3.072473701079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 -76.543096 -18.816491 -18.816118 -18.813717 -18.786014 -18.778417 -18.768142 -18.730247 -14.044003 -14.023401 -14.022012 -14.003062 -13.997294 -10.011882 -10.002465 -9.998789 -9.998127 -9.981753 -9.976870 -9.973743 -9.973025 -9.949372 -9.948729 -9.931573 -9.913020 -6.511601 -4.728100 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57.399651 57.412851 57.395261 57.406281 57.393877 57.401865 57.372618 57.382241 57.398176 80.072908 80.076386 80.071238 80.073407 80.069550 105.858499 105.853834 105.850508 105.848462 105.845372 105.843360 105.843555 431.335045 1.601356179067D+03 PT25957S Fri Jul 7 11:12:51 2017 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 P O O O O O O O N N N N N 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 1.411377 -0.230288 -0.412434 -0.221823 -0.493287 -0.690305 -0.696839 -0.588258 -0.122129 -0.047345 -0.055561 -0.345606 -0.591401 0.268544 -0.420929 -0.107048 -0.429381 -0.154627 -0.158942 -0.218637 -0.605025 -0.189264 0.000227 0.166413 -0.289363 0.307414 0.298556 0.273452 0.259154 0.265339 0.286098 0.267171 0.232393 0.253944 0.234777 0.323431 0.233493 0.241565 0.289835 0.286290 0.345853 0.412312 0.410852 0.00000 -18.77842 -18.76814 -18.73025 -14.04400 -14.02340 -14.02201 -14.00306 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74226 1.22732 0.95377 1.02797 1.04898 0.20405 1.82899 1.82855 1.83098 0.16595 0.16582 0.16455 0.54233 0.54024 0.57857 0.31900 0.28981 0.15580 1.13245 0.85924 0.94957 0.93437 0.92857 1.12004 1.34372 0.16720 0.37403 0.46246 1.13237 0.85944 0.94645 0.92111 1.31596 0.98561 1.13173 0.51310 0.22753 0.41572 1.13253 0.85917 0.97440 0.85858 1.04408 1.18189 1.14816 0.26931 0.40811 0.37488 1.13245 0.85933 0.94044 0.96421 1.20247 1.10226 1.09348 0.46355 0.38011 0.37627 1.13239 0.85948 0.93960 0.95092 1.19389 1.09661 1.13952 0.47912 0.38618 0.49656 1.13235 0.85953 0.93623 0.95318 1.10379 1.15187 1.18660 0.39198 0.47817 0.49202 1.13277 0.85899 0.97355 0.99688 1.16744 1.17131 0.96491 0.48616 0.48191 0.34662 1.15918 0.83098 0.81796 0.73572 0.97269 1.10573 1.01444 0.11366 0.28800 0.13674 1.15961 0.83048 0.85144 0.80672 1.11947 0.91341 0.93403 0.30284 0.02670 0.19059 1.15995 0.83013 0.89344 0.82208 0.87909 0.98784 0.99255 -0.02115 0.26571 0.26011 1.15920 0.83107 0.82989 0.70092 0.99903 1.08994 1.01950 0.16788 0.35252 0.18218 1.15927 0.83116 0.82796 0.79111 1.19592 0.96336 0.93369 0.53567 0.20333 0.21171 1.17455 0.81380 0.74911 0.50750 0.81506 0.85008 0.83205 0.04789 0.07932 -0.09412 1.17436 0.81387 0.73124 0.67506 0.88436 0.87850 0.84445 0.06261 0.17605 0.14198 1.17447 0.81400 0.75065 0.58198 0.78272 0.81271 0.93400 -0.02749 0.04419 0.17334 1.17438 0.81413 0.75181 0.51704 0.84611 0.91120 0.84629 0.21679 0.20485 0.06636 1.17447 0.81402 0.74367 0.57815 0.90381 0.78871 0.84491 0.09335 0.07519 0.12560 1.17445 0.81419 0.74532 0.58107 0.86834 0.81615 0.84614 0.15601 0.08450 0.02874 1.17454 0.81406 0.77828 0.45627 0.78125 0.82517 0.93133 0.15769 0.08833 0.14655 1.17428 0.81417 0.72788 0.62713 0.87315 0.90596 0.89512 0.13375 0.25440 0.14805 1.17447 0.81411 0.78954 0.39747 0.94698 0.79043 0.82424 0.09779 0.18209 0.16768 1.17444 0.81402 0.74643 0.54630 0.76654 0.85097 0.93379 -0.04215 0.03316 0.12583 1.17453 0.81409 0.79160 0.23443 0.84606 0.81786 0.81777 0.09832 0.14792 0.08568 1.17442 0.81408 0.74896 0.64219 0.93523 0.90413 0.74553 0.13324 0.11879 0.06990 0.50663 0.20534 0.50930 0.21002 0.50904 0.21580 0.51587 0.24327 0.51536 0.21182 0.51105 0.21482 0.51040 0.23766 0.51030 0.26972 0.51093 0.23903 0.51388 0.23052 0.48641 0.18199 0.50862 0.25411 0.51071 0.24745 0.49872 0.20924 0.49355 0.19877 0.48810 0.16622 0.46808 0.13462 0.46670 0.12853 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 P O O O O O O O N N N N N 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 1.385064 -0.271633 -0.448997 -0.251105 -0.514566 -0.674271 -0.685720 -0.580522 -0.175087 -0.135293 -0.069747 -0.332113 -0.653175 0.224748 -0.382480 -0.040569 -0.348961 -0.141887 -0.114912 -0.153457 -0.553913 -0.184807 0.050672 0.171759 -0.286471 0.288032 0.280686 0.275166 0.240863 0.272824 0.274132 0.251941 0.219978 0.250042 0.255601 0.331593 0.237269 0.241835 0.292049 0.307676 0.345686 0.397296 0.404773 0.00000 -1.58574169e+00 -1.09211843e+00 2.34346705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0306 -2.7759 0.5956 4.9301 -177.0827 -126.5212 -165.9744 -5.7801 -40.4501 -17.8312 -20.5566 30.0049 -9.4483 -5.7801 -40.4501 -17.8312 -76.3252 -22.3516 21.3027 -2.9155 -43.2640 43.4424 62.7189 -34.3466 10.0926 -54.1654 -10644.1294 -2280.4300 -1607.0222 -464.3304 -1359.7502 211.0433 57.2963 -618.1858 274.5575 -2034.1365 -2384.9033 -754.9641 121.4886 -265.7839 81.0729 0 -1607.9295781 6.269E-9 3.23E-5 -15.283319,22.3078734,-7.0245544,-4.2973369,-30.073647,-13.2570737 C01 [X(C12H18N5O7P1)] -1.5857417 -1.0921184 0.2343467 @ 0.000046044 -0.000121824 0.000022683 -0.000071056 -0.000030939 0.000027761 0.000004967 0.000026071 0.000017631 0.000017074 0.000005796 0.000013131 -0.000084413 0.000092954 -0.000003716 -0.000007034 -0.000006667 0.000022537 0.000026159 0.000073198 -0.000017740 -0.000007791 0.000013219 0.000002120 -0.000071249 0.000107946 -0.000006731 0.000037189 -0.000024815 -0.000009487 -0.000006826 0.000011408 0.000022172 -0.000044673 0.000022320 -0.000056732 -0.000017434 -0.000012124 0.000019734 -0.000028247 -0.000075965 -0.000048441 0.000047447 -0.000022024 0.000019366 0.000039600 -0.000034297 0.000019068 0.000014468 0.000001561 0.000006801 0.000018790 -0.000046043 -0.000051599 0.000026686 0.000033285 0.000020090 -0.000035397 0.000033190 0.000008937 -0.000039311 -0.000003876 0.000057147 0.000021638 -0.000046964 -0.000021006 0.000084730 0.000092151 -0.000031239 -0.000014553 -0.000009667 -0.000009194 0.000052042 -0.000034560 0.000015526 -0.000000772 0.000010435 -0.000000866 0.000002241 -0.000003720 -0.000004504 0.000004278 0.000006427 -0.000005659 0.000000383 0.000004479 0.000000662 0.000000157 -0.000006347 0.000002681 0.000002919 0.000004282 -0.000000795 -0.000001038 -0.000003601 -0.000021047 0.000009702 -0.000006791 -0.000014122 -0.000018494 -0.000015823 -0.000005264 -0.000007327 -0.000002970 -0.000007709 0.000015558 0.000002098 0.000028311 -0.000026501 0.000001555 0.000001731 -0.000002274 -0.000010578 -0.000007633 0.000003665 0.000000641 0.000006958 0.000004848 0.000012573 0.000007684 -0.000000745 -0.000004508 -0.000007923 -0.000003913 0.000001617 -0.000006992 0.000008465 -0.000033102 -0.000004334 357.1314609999998 AuxInfo=1/0/N:17,20,21,25,22,23,18,15,24,16,19,14,13,11,12,10,9,3,4,6,7,8,5,2,1/E:(20,21)/CRV:1.3,2.3,5.3,9.3,14.2,19.1,22.1,25.4/rA:43P4OOO1OOOO1NNN2NNCCCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s9s10;s11s14;s2s9;s14;s3s16;s10s12s13;s10s17;s18;s9s11;s2s21;s4s12s15;s5s23;s15;s16;s17;s18;s19;s20;s21;s21;s23;s22;s12;s25;s25;s13;s13;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000131586 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H18N5O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.1314609999998 0 1 AuxInfo=1/0/N:17,20,21,25,22,23,18,15,24,16,19,14,13,11,12,10,9,3,4,6,7,8,5,2,1/E:(20,21)/CRV:1.3,2.3,5.3,9.3,14.2,19.1,22.1,25.4/rA:43P4OOO1OOOO1NNN2NNCCCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s9s10;s11s14;s2s9;s14;s3s16;s10s12s13;s10s17;s18;s9s11;s2s21;s4s12s15;s5s23;s15;s16;s17;s18;s19;s20;s21;s21;s23;s22;s12;s25;s25;s13;s13;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19055.inp" -scrdir="/scratch/" chk=000131586-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 000131586 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 31 16 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000072 0.098827 0.026359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.284738e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2504.5421385640 294 684 294 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 357.1314609999998 AuxInfo=1/0/N:17,20,21,25,22,23,18,15,24,16,19,14,13,11,12,10,9,3,4,6,7,8,5,2,1/E:(20,21)/CRV:1.3,2.3,5.3,9.3,14.2,19.1,22.1,25.4/rA:43P4OOO1OOOO1NNN2NNCCCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s9s10;s11s14;s2s9;s14;s3s16;s10s12s13;s10s17;s18;s9s11;s2s21;s4s12s15;s5s23;s15;s16;s17;s18;s19;s20;s21;s21;s23;s22;s12;s25;s25;s13;s13;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.471771 0.000000 7.013139 3.292239 0.000000 10.231950 6.773347 8.103667 0.000000 1.703843 3.018644 5.323526 9.371365 0.000000 1.736427 4.581838 7.557940 9.357275 2.765238 0.000000 1.716925 5.299955 7.420274 11.248118 2.612733 2.606351 0.000000 1.579007 5.478796 7.930855 11.046461 2.758015 2.804463 2.857483 0.000000 6.706617 2.398771 3.565159 4.778319 5.382796 6.429846 7.483632 7.730357 0.000000 7.204218 3.562072 5.123297 4.156076 6.079800 6.917733 8.436309 7.788621 2.552709 0.000000 7.572956 4.089719 5.775046 3.347830 6.639396 6.758582 8.304829 8.678251 2.320935 3.450995 0.000000 8.553901 5.447000 7.307627 2.328308 7.761476 7.807402 9.793164 9.152999 4.059651 2.451221 3.344703 0.000000 7.520126 5.138503 7.285821 4.709414 6.837999 7.050324 9.014330 7.744672 4.737927 2.395666 4.920319 2.395968 0.000000 7.617659 3.457563 4.483588 3.738383 6.367160 7.275646 8.597535 8.459524 1.462978 1.562632 2.460974 2.927784 3.822344 0.000000 8.351360 4.489797 5.731224 2.450222 7.283699 7.701863 9.254569 9.293066 2.343066 2.630034 1.514354 2.478689 4.264343 1.574912 0.000000 5.946993 1.490431 2.402868 6.152970 4.428798 6.033478 6.681966 6.924831 1.448237 3.126205 3.677556 5.144796 5.232899 2.550159 3.753004 0.000000 8.677599 4.425831 4.540693 4.248079 7.309415 8.534713 9.699993 9.388255 2.650737 2.107207 3.864094 3.592938 4.257644 1.534281 2.656235 3.280541 0.000000 6.398626 2.436899 1.472898 7.245269 4.804487 6.654335 6.765579 7.511573 2.548131 4.626281 4.557440 6.554637 6.794477 3.790351 4.802414 1.564458 4.313330 0.000000 7.273359 4.307322 6.434575 3.687541 6.448860 6.697716 8.596098 7.791635 3.472600 1.475172 3.471972 1.487172 1.459188 2.563496 2.852168 4.231167 3.352849 5.756846 0.000000 8.414446 4.565216 5.245307 4.382916 7.167753 8.278863 9.631403 8.925507 3.302342 1.458379 4.376074 3.076659 3.117754 2.068934 3.179600 3.774212 1.372852 5.074817 2.588590 0.000000 5.321906 2.379999 2.498724 8.162186 3.817916 5.660460 5.419202 6.574666 3.471378 5.518911 5.126661 7.344299 7.415232 4.863592 5.729164 2.464696 5.642382 1.544861 6.430643 6.235362 0.000000 6.650142 2.929569 4.623576 4.502642 5.565051 6.046853 7.301758 7.819212 1.411526 3.345597 1.314355 4.084272 5.126718 2.315770 2.243047 2.538641 3.746597 3.329892 3.740863 4.330078 3.816028 0.000000 4.025757 1.484549 3.076379 8.154198 2.412667 4.525061 4.472954 5.151137 3.569524 5.000638 5.262494 6.925128 6.551630 4.790250 5.803064 2.402486 5.628979 2.404409 5.786051 5.878943 1.546339 3.995778 0.000000 9.061014 5.579510 7.089691 1.263716 8.163376 8.276053 10.123170 9.849839 3.713732 2.944432 2.576158 1.383536 3.699678 2.640192 1.543899 5.030646 3.367127 6.238685 2.516482 3.395461 7.120053 3.563602 6.993733 0.000000 2.769750 2.444374 4.556691 8.843877 1.490602 3.257195 3.019113 4.129768 4.609003 5.907019 5.825539 7.546064 7.079275 5.823122 6.621702 3.706734 6.856067 3.779126 6.389907 6.986153 2.569151 4.650947 1.517992 7.695887 0.000000 9.253218 5.211848 5.893638 2.519310 8.107647 8.640734 10.054874 10.252578 2.865239 3.482235 2.116811 3.307589 5.221789 2.200309 1.106111 4.248705 2.814044 5.029643 3.866545 3.665080 6.092463 2.813276 6.408623 2.114061 7.324717 0.000000 6.400186 2.139138 2.317459 6.324945 4.837561 6.648220 7.277671 7.174509 2.073949 2.851604 4.354615 5.157529 4.970151 2.588868 4.063476 1.104949 2.824420 2.177610 4.171313 3.171230 3.248328 3.396099 3.001454 5.187473 4.384361 4.534531 0.000000 9.467836 5.093507 4.495876 4.780398 8.013431 9.401184 10.391760 10.219120 3.249989 3.189126 4.500516 4.525594 5.304992 2.409604 3.311337 3.767297 1.086476 4.459289 4.425190 2.286505 5.923176 4.353174 6.132980 4.102017 7.461566 3.111528 3.280653 0.000000 7.274010 3.276053 2.131937 6.949012 5.750498 7.361431 7.547198 8.468101 2.613170 4.958093 4.295259 6.623801 7.232375 3.814829 4.561457 2.219726 4.319927 1.105913 6.056347 5.312537 2.225766 3.191554 3.366528 6.080111 4.597419 4.567024 2.868662 4.300649 0.000000 6.444833 3.785202 6.346671 4.046018 5.735642 5.720685 7.710481 7.076303 3.258401 2.060054 3.032114 2.114862 2.170143 2.799283 2.938862 3.996094 3.959574 5.481230 1.113632 3.435084 5.918948 3.207974 5.228074 2.870242 5.629910 4.041280 4.195372 5.017492 5.807176 0.000000 8.989622 5.400384 5.993181 4.955409 7.789902 8.924007 10.302919 9.335356 4.367361 2.278779 5.390514 3.544894 3.137047 3.151549 4.150203 4.706194 2.296474 5.993524 3.096293 1.088580 7.142836 5.393312 6.677862 4.083609 7.768619 4.602537 3.969527 2.965172 6.293206 4.079403 0.000000 5.700798 3.360803 2.657832 9.199342 4.223257 6.257078 5.550018 6.919822 4.493799 6.512405 6.177816 8.416073 8.423057 5.855696 6.757344 3.413617 6.494508 2.216684 7.485258 7.125712 1.103639 4.876244 2.224140 8.175865 3.037703 7.044719 4.027492 6.660657 2.781793 6.999812 7.990699 0.000000 5.418220 2.766880 3.427902 7.936707 4.134796 5.461482 5.370044 6.818942 3.535894 5.785233 4.713910 7.304895 7.622610 4.996804 5.571115 2.936645 5.981748 2.190267 6.522828 6.630233 1.107327 3.457294 2.188964 6.969180 2.700794 5.912926 3.918149 6.298097 2.441125 5.887359 7.609462 1.795977 0.000000 4.207458 2.128281 2.900532 8.803962 2.508712 5.055541 4.726416 5.072480 4.198660 5.301420 6.120396 7.440851 6.798781 5.261230 6.465024 2.838601 5.853863 2.789009 6.207422 6.009502 2.197255 4.874294 1.107796 7.611325 2.163813 7.058071 3.053066 6.302964 3.867394 5.785667 6.683476 2.491600 3.100771 0.000000 6.089857 2.845585 4.700856 5.450811 5.085267 5.452139 6.538814 7.395141 2.176418 4.243112 2.116904 5.022260 5.889461 3.340948 3.304441 2.817030 4.736170 3.269635 4.575085 5.303081 3.317759 1.091213 3.591289 4.558667 4.003264 3.807572 3.851433 5.294429 3.169365 3.861328 6.353880 4.343753 2.710430 4.605462 0.000000 9.265531 6.379093 8.237727 2.565712 8.561565 8.485347 10.575766 9.752713 5.068365 3.243126 4.295214 1.023661 2.501094 3.877724 3.411288 6.113442 4.323705 7.544107 2.174422 3.644366 8.341440 5.097815 7.862337 2.073374 8.446250 4.113758 6.047635 5.204792 7.624216 2.873553 3.845597 9.410376 8.316457 8.334819 6.019396 0.000000 2.935649 2.560308 5.104460 8.269275 2.138099 2.781929 3.202491 4.415923 4.393808 5.747893 5.183536 7.074278 6.820758 5.599938 6.158159 3.825173 6.815420 4.062472 6.031971 6.957538 2.947270 4.117474 2.169378 7.173859 1.105886 6.893854 4.658980 7.484580 4.703940 5.147538 7.799126 3.614334 2.683901 3.068632 3.358245 7.972092 0.000000 3.094134 3.401393 4.888770 9.774443 2.114845 3.762616 2.720068 4.475148 5.438413 6.934324 6.645017 8.586902 8.180414 6.737587 7.508968 4.485882 7.729840 4.202480 7.466056 7.956526 2.758959 5.438742 2.176735 8.658879 1.104870 8.131248 5.175962 8.246236 4.950979 6.701623 8.753026 2.842348 2.829974 2.628882 4.677575 9.505052 1.812752 0.000000 7.631428 5.757461 8.157525 4.996737 7.168229 7.006167 9.159245 7.781752 5.478415 3.314199 5.347973 2.744037 1.024636 4.642180 4.856342 6.017277 5.208006 7.577826 2.102282 4.114585 8.072017 5.662853 7.144093 4.107770 7.488723 5.844825 5.856455 6.259755 8.014200 2.490091 4.113060 9.097627 8.196915 7.445119 6.346945 2.612957 7.137868 8.592523 0.000000 7.021474 4.809905 6.899037 5.578089 6.293508 6.769365 8.567720 7.124699 4.800559 2.492518 5.405213 3.286282 1.024154 4.040100 4.799993 5.006574 4.364659 6.552757 2.074618 3.155648 7.124073 5.371113 6.132363 4.491887 6.682533 5.754734 4.619437 5.390542 7.125970 2.621121 3.079558 8.070725 7.457198 6.235031 6.059329 3.491090 6.567930 7.774129 1.705244 0.000000 7.536194 4.103454 0.990124 8.863299 5.864539 8.147777 7.747882 8.499606 4.366092 6.080282 6.464984 8.209170 8.269126 5.339529 6.491395 3.288295 5.360913 2.030688 7.386891 6.157465 2.759788 5.303986 3.627771 7.904403 5.002920 6.548256 3.301140 5.183001 2.395803 7.272374 6.899406 2.545264 3.635358 3.430781 5.272698 9.150766 5.595102 5.131544 9.137487 7.889052 0.000000 2.325824 4.768311 7.908411 8.992981 3.270732 0.991200 3.508902 2.942940 6.470052 6.608272 6.672278 7.324144 6.432699 7.134940 7.520626 6.191946 8.383414 7.017786 6.219125 7.991223 6.196902 6.100680 4.982494 7.921028 3.904432 8.521890 6.723984 9.316832 7.726422 5.260281 8.565391 6.890638 6.035343 5.479477 5.649993 7.916660 3.406979 4.569321 6.283806 6.178764 8.584286 0.000000 2.324919 6.172384 8.378982 11.846235 3.532865 2.828769 0.989643 3.200324 8.285604 9.206182 8.924478 10.410933 9.645686 9.383386 9.945033 7.568209 10.542729 7.670744 9.254144 10.450422 6.304980 7.993069 5.411701 10.754206 3.925634 10.761379 8.196314 11.261806 8.406941 8.321621 11.120147 6.434868 6.157148 5.709667 7.192655 11.161807 3.943174 3.607450 9.704979 9.237608 8.695640 3.692917 0.000000 C12H18N5O7P 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 0 357.1314609999998 AuxInfo=1/0/N:17,20,21,25,22,23,18,15,24,16,19,14,13,11,12,10,9,3,4,6,7,8,5,2,1/E:(20,21)/CRV:1.3,2.3,5.3,9.3,14.2,19.1,22.1,25.4/rA:43P4OOO1OOOO1NNN2NNCCCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s9s10;s11s14;s2s9;s14;s3s16;s10s12s13;s10s17;s18;s9s11;s2s21;s4s12s15;s5s23;s15;s16;s17;s18;s19;s20;s21;s21;s23;s22;s12;s25;s25;s13;s13;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058670 0.1070467 0.0924543 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= 18145 NPrTT= 92384 LenC2= 15008 LenP2D= 46181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.82D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 281 281 281 281 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1607.24571267141 -1606.24649638428 0.999216287122 -1607.26015761570 -1.013661231420 -1604.13782452905 3.122333086651 -1607.71118031636 -3.573355787306 -1607.86361261357 -0.152432297209 -1607.91614629587 -0.052533682301 -1607.92654908918 -0.010402793306 -1607.92920537450 -0.002656285322 -1607.92939509803 -0.000189723527 -1607.92944573768 -0.000050639658 -1607.92945454271 -0.000008805027 -1607.92957540400 -0.000120861288 -1607.92957494703 0.000000456967 -1607.92957561676 -0.000000669729 -1607.92957859536 -0.000002978602 -1607.92957876383 -0.000000168471 -1607.92957876838 -0.000000004548 -1607.92957876863 -0.000000000246 -1607.92957876878 -0.000000000153 -1607.92957876880 -0.000000000018 -1607.92957877 21 1.601356147700e+03 -8.786301484625e+03 3.072473619592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 2.72D+02 6.20D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.27D+02 2.02D+00. 129 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 3.80D-01 5.82D-02. 129 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 3.06D-04 1.32D-03. 108 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 7.95D-08 1.80D-05. 12 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 6.68D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.83D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 639 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.971 4.493 204.866 -4.773 7.127 179.247 349.021 -2.456 357.700 -34.811 24.650 362.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6512.100S 2017-07-16T08:19:30.000+02:00 -76.54309 -18.81649 -18.81612 -18.81371 -18.78601 -18.77842 -18.76814 -18.73025 -14.04402 -14.02341 -14.02201 -14.00306 -13.99729 -10.01188 -10.00248 -9.99879 -9.99813 -9.98175 -9.97687 -9.97374 -9.97303 -9.94938 -9.94874 -9.93157 -9.91302 -6.51160 -4.72810 -4.72792 -4.72730 -1.01043 -0.97234 -0.95588 -0.95518 -0.95197 -0.94545 -0.92950 -0.90262 -0.90169 -0.85137 -0.81623 -0.80704 -0.73999 -0.71346 -0.70444 -0.68550 -0.65245 -0.60593 -0.60269 -0.58889 -0.57811 -0.55959 -0.55339 -0.52780 -0.51859 -0.50962 -0.50344 -0.49770 -0.47840 -0.47139 -0.45869 -0.45338 -0.44978 -0.44058 -0.43610 -0.42505 -0.42187 -0.41972 -0.41620 -0.39836 -0.39474 -0.38019 -0.37670 -0.36923 -0.36361 -0.35807 -0.35220 -0.34437 -0.34164 -0.33599 -0.32812 -0.32615 -0.31438 -0.31174 -0.31075 -0.29993 -0.29021 -0.28502 -0.27759 -0.26516 -0.25876 -0.24770 -0.23646 -0.22390 -0.22155 -0.21803 -0.20776 -0.19622 -0.19063 -0.07941 -0.04438 -0.04281 -0.02978 -0.00732 -0.00020 0.01498 0.03715 0.04097 0.04577 0.05332 0.06395 0.06452 0.06939 0.07238 0.08023 0.08267 0.09069 0.09390 0.10040 0.10172 0.10579 0.11605 0.11700 0.12180 0.13093 0.13203 0.13490 0.14241 0.14907 0.15006 0.15306 0.15462 0.16806 0.17573 0.17695 0.18226 0.19167 0.19950 0.20505 0.21196 0.22120 0.23252 0.24087 0.24974 0.25414 0.26629 0.28168 0.28481 0.29078 0.29721 0.30440 0.31135 0.31221 0.31616 0.31994 0.32489 0.32694 0.33569 0.35013 0.35583 0.36307 0.36690 0.36988 0.37449 0.38627 0.38743 0.39187 0.40163 0.40324 0.41712 0.42037 0.42638 0.42897 0.43636 0.44966 0.45203 0.46026 0.46769 0.48058 0.48582 0.49065 0.50654 0.50896 0.51198 0.52721 0.54611 0.55504 0.56095 0.57308 0.58859 0.59968 0.60468 0.61204 0.62143 0.62437 0.63713 0.64537 0.65559 0.66852 0.69313 0.70222 0.71435 0.72291 0.72690 0.73507 0.74554 0.76067 0.77424 0.77718 0.78463 0.79608 0.80701 0.81197 0.81833 0.82412 0.84324 0.84558 0.85174 0.86519 0.86857 0.87342 0.88625 0.89707 0.90832 0.92000 0.92341 0.93087 0.93168 0.94822 0.97566 0.98679 0.99668 1.00202 1.00527 1.03067 1.03594 1.05579 1.06303 1.06599 1.08614 1.11492 1.12645 1.13843 1.14899 1.15635 1.16409 1.19286 1.21013 1.25687 1.28158 1.29923 1.32828 1.33310 1.34607 1.38574 1.43605 1.46858 1.49805 1.53348 1.56084 1.57385 1.59823 1.70640 1.71248 1.74473 1.82940 4.56429 4.58612 4.67742 6.12337 22.37184 22.42202 22.45281 22.46863 22.50800 22.52344 22.55884 22.58465 22.59980 22.63377 22.64242 22.68012 31.46219 31.48759 31.52896 31.53947 31.55410 41.35544 41.40580 41.45770 41.48804 41.52718 41.55978 41.56936 166.46602 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 P O O O O O O O N N N N N 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 1.385157 -0.271634 -0.448965 -0.251115 -0.514554 -0.674281 -0.685736 -0.580564 -0.175053 -0.135056 -0.069800 -0.331998 -0.653089 0.224321 -0.382125 -0.040563 -0.348791 -0.142112 -0.115053 -0.153504 -0.553668 -0.184732 0.050526 0.171599 -0.286536 0.288009 0.280710 0.275165 0.240896 0.272828 0.274097 0.251902 0.219932 0.250071 0.255584 0.331575 0.237252 0.241844 0.292048 0.307666 0.345674 0.397299 0.404777 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 P O O O O O O O N N N N N C C C C C C C C C C C C 1.385157 -0.271634 -0.103291 -0.251115 -0.514554 -0.276982 -0.280960 -0.580564 -0.175053 -0.135056 -0.069800 -0.000423 -0.053374 0.224321 -0.094116 0.240146 -0.073626 0.098784 0.157774 0.120593 -0.081835 0.070852 0.300597 0.171599 0.192560 0.00000 1.52172779e+00 1.20271129e+00 -1.02584543e-02 2.22971328e+02 4.49283049e+00 2.04865900e+02 -4.77310305e+00 7.12708771e+00 1.79247367e+02 -6.9032 -2.2692 -0.0013 -0.0010 -0.0006 2.8053 9.8166 13.5863 14.5934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5934 13.0118 14.5343 25.5679 48.7721 59.8558 74.1583 86.0525 104.1942 124.8829 139.3030 154.1855 163.0775 186.3131 199.3063 216.5274 226.9496 229.4680 242.6461 249.9501 280.3030 300.0648 302.5433 304.0766 329.3065 344.8965 349.1306 359.3868 371.0097 379.3238 404.4060 428.7938 447.2804 461.2639 473.7125 476.5374 528.2372 571.5859 585.7178 600.7559 626.9802 640.2747 652.0333 680.1673 689.7130 704.1235 721.9880 731.6882 738.8446 777.4474 790.6155 794.9603 827.1333 863.2191 870.9895 875.2497 898.1695 904.6144 909.6217 913.3588 945.6912 956.5746 964.1797 988.7978 1005.5879 1011.2652 1016.9369 1019.0717 1035.8418 1050.1587 1058.2637 1069.1776 1090.7516 1091.9147 1121.9329 1129.7340 1155.1597 1159.5944 1169.0777 1213.0602 1217.7805 1221.9941 1225.5722 1235.1414 1246.5029 1254.6715 1274.0563 1283.6827 1286.2098 1310.6915 1314.0434 1327.1988 1333.1080 1337.0021 1353.7462 1366.7302 1381.2335 1401.1157 1411.2213 1449.9257 1456.2619 1531.5826 1552.2274 1631.9454 1639.7468 2925.5473 2997.8006 3002.2196 3011.1473 3022.6352 3023.2800 3039.8881 3075.2165 3081.0895 3192.0217 3216.1399 3254.9320 3470.2490 3528.8307 3571.5915 3595.5500 3599.3581 3611.2098 6.9491 8.1708 6.1146 5.9894 4.9771 6.2827 7.4244 6.6647 5.8137 4.3771 5.2081 4.7066 2.1798 3.0396 3.8622 3.2178 1.1220 3.3473 3.9526 3.5374 3.1647 1.5989 3.3186 2.7369 4.1557 4.3827 5.2162 3.1907 5.0590 2.4680 4.9616 5.1170 3.5591 3.7485 2.6385 2.5521 3.6201 2.7042 3.4580 2.7494 4.3241 6.1524 1.6677 2.8538 5.7079 3.0067 9.9224 2.4928 8.2609 4.9527 3.2749 5.0133 3.5263 2.5293 2.9665 1.6409 4.4896 2.2247 2.3609 4.5769 4.1351 4.9009 3.5274 3.6655 1.3205 2.3283 1.2413 1.9873 2.2309 2.2986 2.7226 2.9027 2.6920 6.4402 3.1707 2.0238 1.5665 1.4604 1.7591 1.8572 1.1172 1.3647 1.2567 2.3279 1.8118 1.3547 1.6639 1.3057 2.7279 1.5621 1.3478 1.6187 1.4595 2.2597 1.6229 1.3920 1.5389 1.5152 1.8367 1.1058 1.0848 5.3339 7.0544 1.9673 1.8733 1.0834 1.0657 1.0633 1.0767 1.0839 1.0852 1.0857 1.1043 1.1059 1.0962 1.0901 1.1185 1.0459 1.0774 1.0664 1.0662 1.0977 1.0664 0.0003 0.0008 0.0008 0.0023 0.0070 0.0133 0.0241 0.0291 0.0372 0.0402 0.0595 0.0659 0.0342 0.0622 0.0904 0.0889 0.0340 0.1038 0.1371 0.1302 0.1465 0.0848 0.1790 0.1491 0.2655 0.3072 0.3746 0.2428 0.4103 0.2092 0.4781 0.5543 0.4195 0.4699 0.3488 0.3415 0.5952 0.5205 0.6990 0.5846 1.0015 1.4860 0.4177 0.7779 1.5998 0.8783 3.0474 0.7863 2.6570 1.7637 1.2061 1.8667 1.4214 1.1104 1.3259 0.7406 2.1339 1.0726 1.1509 2.2496 2.1789 2.6422 1.9321 2.1115 0.7868 1.4029 0.7563 1.2160 1.4103 1.4936 1.7965 1.9550 1.8870 4.5241 2.3515 1.5218 1.2316 1.1570 1.4166 1.6102 0.9762 1.2007 1.1121 2.0924 1.6587 1.2565 1.5913 1.2676 2.6589 1.5811 1.3711 1.6799 1.5282 2.3799 1.7523 1.5320 1.7298 1.7526 2.1551 1.3697 1.3555 7.3719 10.0144 3.0870 2.9676 5.4633 5.6427 5.6464 5.7518 5.8347 5.8438 5.9114 6.1531 6.1857 6.5807 6.6432 6.9821 7.4210 7.9047 8.0147 8.1211 8.3786 8.1939 4.7912 0.9169 2.2720 0.2200 2.8996 0.5112 3.6822 0.1836 0.4146 2.0379 1.4502 12.9070 64.1196 10.8647 6.8697 12.5026 36.5008 1.4164 22.9009 50.9501 19.7986 101.8478 9.1528 26.4071 15.8811 34.2699 28.4672 29.8100 99.7179 94.3253 18.9871 5.1967 9.0471 0.4469 32.9461 1.8856 5.2040 24.3386 28.4716 49.4472 27.8053 10.3952 196.7691 75.8948 4.2785 64.2086 222.3911 27.9872 176.1015 28.3081 6.9517 27.7767 44.6046 9.9869 8.3337 33.9807 183.7664 19.5240 20.3539 9.7415 146.6877 97.2813 17.2383 11.0347 26.7803 33.3910 122.5446 24.2524 34.7701 87.0311 61.7523 8.9986 29.4540 191.9455 37.8909 7.2804 34.6686 49.6855 10.8570 2.2211 1.8762 50.7292 19.7741 36.1416 64.8472 9.8287 42.8464 23.8059 37.2609 67.4332 15.4709 46.2064 23.7028 55.2196 57.6134 21.3352 6.0352 13.6641 94.3322 8.9507 27.1178 12.7858 147.0828 345.7967 95.7676 42.9892 14.3492 13.0704 19.8802 0.7346 55.0747 6.8073 6.3154 41.8865 10.0813 0.8671 1.3299 5.6665 31.9569 7.8462 55.9330 9.1550 71.7671 15 8 8 8 8 8 8 8 7 7 7 7 7 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 -0.02 0.02 0.02 0.04 0.02 -0.09 0.02 -0.02 -0.08 0.07 0.00 0.10 0.09 0.11 -0.01 -0.25 -0.09 -0.20 -0.15 -0.12 0.30 0.14 0.14 0.01 0.05 -0.03 -0.02 -0.03 -0.01 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