Gaussian 09 GINC-KIMIK2068 CBGUSER 000208206 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 363.22036099999974 0 1 AuxInfo=1/0/N:16,17,24,25,12,13,22,23,11,15,14,20,21,18,19,10,8,9,3,4,5,6,7,2,1/E:(1,2)(3,4)(7,8)(12,13)(14,15)(19,20)(21,22)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,23.1,24.4/rA:48SP4O1O1OOO1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s8;s11;s12;s1s10;s9s13;s10;s10;s3s9;s4s9;s18;s19s20;s20;s21;s22;s23s24;s11;s11;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s22;s23;s24;s25;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28847.inp" -scrdir="/scratch/" chk=000208206.chk nprocshared=4 mem=3GB #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 000208206 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 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 20 21 22 22 23 23 24 24 25 2 14 5 6 7 18 19 47 48 10 11 28 15 18 19 14 16 17 12 26 27 13 29 30 15 31 32 33 34 35 36 37 38 39 40 41 42 20 21 21 22 23 24 43 25 44 25 45 46 2.0605 1.8295 1.6642 1.6465 1.4734 1.2028 1.2025 0.9887 0.9999 1.5004 1.4929 1.0246 1.482 1.4404 1.4407 1.5538 1.5395 1.5359 1.5388 1.113 1.1118 1.5318 1.1071 1.1098 1.5366 1.1087 1.1085 1.107 1.1115 1.1147 1.1149 1.0965 1.0937 1.0993 1.1008 1.0944 1.0957 1.5035 1.5036 1.4233 1.3776 1.3776 1.4159 1.0907 1.4159 1.0908 1.3897 1.0912 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 1 1 1 5 5 6 2 2 10 10 11 15 15 18 8 8 8 14 14 16 8 8 8 12 12 26 11 11 11 13 13 29 12 12 12 15 15 31 1 1 1 10 10 33 9 9 9 13 13 35 10 10 10 37 37 38 10 10 10 40 40 41 3 3 9 4 4 9 18 18 21 19 19 20 20 20 24 21 21 25 22 22 25 23 23 24 1 2 2 2 2 2 2 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 14 5 6 7 6 7 7 47 48 11 28 28 18 19 19 14 16 17 16 17 17 12 26 27 26 27 27 13 29 30 29 30 30 15 31 32 31 32 32 10 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 9 20 20 9 21 21 21 22 22 20 23 23 24 43 43 25 44 44 25 45 45 24 46 46 100.943 105.4868 100.8429 116.8595 96.3376 114.3286 120.0475 117.6479 116.0894 116.3001 110.8841 110.0553 123.5696 123.6622 112.639 110.1463 106.2062 108.8856 110.1346 111.0093 110.339 108.4309 108.8456 113.0931 109.6765 110.1465 106.6015 110.7779 110.2903 109.2088 110.2076 110.4957 105.7396 110.5814 110.2403 110.2511 109.8365 109.924 105.9052 111.1228 105.7049 111.8818 111.166 110.7593 105.9858 111.0293 108.2468 108.3107 110.6715 110.599 107.8765 111.7318 112.7965 110.4751 107.4581 106.7997 107.2853 109.9748 111.9444 112.562 106.563 106.6686 108.8202 124.5192 130.696 104.7813 124.5358 130.7 104.7605 108.8977 129.8678 121.2346 108.9102 129.8563 121.2335 117.6768 121.4594 120.8638 117.6772 121.4584 120.8644 121.0886 118.8785 120.0329 121.0893 118.8784 120.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 2 2 2 1 6 7 1 5 7 11 11 11 28 28 28 10 10 10 28 28 28 18 18 18 19 19 19 15 15 19 19 15 15 18 18 8 8 8 16 16 16 17 17 17 8 8 8 14 14 14 17 17 17 8 8 8 14 14 14 16 16 16 8 8 8 26 26 26 27 27 27 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 3 3 9 9 4 4 9 9 18 18 22 22 18 18 21 21 19 19 20 20 20 20 43 43 21 21 44 44 22 22 45 45 1 1 1 1 1 1 2 2 2 2 2 2 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 14 14 14 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 19 19 19 19 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 6 7 10 33 34 47 47 47 48 48 48 14 16 17 14 16 17 12 26 27 12 26 27 13 35 36 13 35 36 3 20 3 20 4 21 4 21 1 33 34 1 33 34 1 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 13 29 30 13 29 30 13 29 30 15 31 32 15 31 32 15 31 32 9 35 36 9 35 36 9 35 36 21 22 21 22 20 23 20 23 19 23 19 23 24 43 24 43 25 44 25 44 25 45 25 45 24 46 24 46 23 46 23 46 117.9969 -142.2328 -10.2834 -102.6889 136.5995 21.6879 -121.1124 135.7566 8.6637 -116.6589 -9.5125 113.3826 -59.3611 -178.6006 62.5847 67.3651 -51.8744 -170.6891 -171.7805 -52.5212 65.7556 61.0817 -179.6589 -61.3822 87.2847 -34.3817 -151.0971 -88.2744 150.0592 33.3438 3.5491 -177.068 179.545 -1.072 -3.5727 177.0626 -179.5643 1.071 -173.7886 -56.3527 61.2017 -56.9718 60.4641 178.0186 65.5328 -177.0313 -59.4769 -170.7823 68.0296 -52.0347 69.9705 -51.2176 -171.2819 -52.928 -174.1161 65.8195 44.1575 162.416 -74.6262 165.5783 -76.1632 46.7946 -72.0356 46.2229 169.1806 178.4485 -59.2637 56.5264 59.713 -177.9992 -62.2091 -57.313 64.9748 -179.2351 -179.139 -57.4851 59.0898 58.5249 -179.8211 -63.2463 -57.9738 63.6801 -179.7451 -178.1755 -57.9377 61.5546 59.9328 -179.8294 -60.3371 -56.2118 64.026 -176.4817 179.9588 -0.007 0.6294 -179.3365 -179.9365 0.0244 -0.6268 179.3341 -0.0015 -179.9664 179.9678 0.003 -179.9881 -0.0135 0.0497 -179.9757 179.9898 0.0132 -0.0535 179.9699 -0.0517 179.9352 179.9736 -0.0396 0.0514 -179.9361 -179.9719 0.0406 0.0012 179.9885 -179.9855 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 103877 LenC2= 15117 LenP2D= 44855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.48D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00221 0.00258 0.00264 0.00292 0.00322 0.00343 0.00375 0.00502 0.00547 0.00604 0.00855 0.01036 0.01043 0.01187 0.01440 0.01603 0.01712 0.01959 0.01985 0.02046 0.02064 0.02127 0.02198 0.02223 0.03522 0.03631 0.03899 0.04130 0.04208 0.04259 0.04655 0.04798 0.04836 0.05069 0.05286 0.05397 0.05445 0.05480 0.05541 0.05567 0.05851 0.06189 0.06439 0.08103 0.08255 0.08813 0.09431 0.09967 0.10483 0.11760 0.12045 0.12180 0.12581 0.12784 0.12896 0.13232 0.13374 0.14689 0.15040 0.15505 0.15745 0.15858 0.15958 0.16000 0.16000 0.16001 0.16014 0.16025 0.16062 0.16186 0.16253 0.16653 0.18299 0.21088 0.21886 0.21945 0.22000 0.22029 0.22285 0.22733 0.24341 0.24523 0.24739 0.24994 0.25000 0.25002 0.25084 0.25123 0.25259 0.27298 0.28640 0.28788 0.28857 0.29239 0.29412 0.30780 0.31657 0.31873 0.32098 0.32201 0.32379 0.32408 0.32568 0.32635 0.32751 0.32761 0.32909 0.32958 0.33549 0.33816 0.34038 0.34199 0.34275 0.34386 0.34424 0.34667 0.34675 0.34726 0.34739 0.35562 0.36049 0.36471 0.38814 0.39197 0.40106 0.40773 0.42489 0.43226 0.43836 0.46065 0.47602 0.47891 0.49277 0.49571 0.66148 1.00725 1.03516 RFO step: Lambda=-2.42960955D-08. 1 2 0.00120551 0.00000080 0.00000047 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 4.27195 3.62684 3.29578 3.24310 3.01098 2.37437 2.37442 1.87314 1.87736 2.81979 2.79824 1.94559 2.77880 2.69474 2.69400 2.94607 2.92082 2.92598 2.91558 2.08837 2.10935 2.91744 2.09988 2.09237 2.92081 2.09205 2.09253 2.08808 2.08791 2.08846 2.08830 2.08726 2.09354 2.08524 2.08489 2.08807 2.08992 2.83316 2.83421 2.67700 2.65020 2.65050 2.68285 2.06823 2.68289 2.06825 2.67947 2.06972 2.06976 1.68592 1.93294 1.75430 1.99894 1.66657 1.97945 2.09581 2.00353 1.98213 2.10491 1.94609 1.95525 2.16165 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0.00005 0.00003 -0.00004 -0.00003 -0.00004 0.00005 0.00003 -0.00001 -0.00005 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00074 -0.00074 -0.00064 0.00017 0.00008 0.00016 -0.00113 -0.00089 -0.00107 -0.00042 -0.00026 -0.00041 -0.00013 -0.00009 -0.00007 -0.00046 -0.00042 -0.00040 -0.00057 -0.00063 -0.00057 -0.00026 -0.00032 -0.00026 -0.00129 -0.00128 -0.00132 -0.00131 -0.00131 -0.00134 0.00002 0.00002 0.00005 0.00004 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 0.00005 0.00005 -0.00003 0.00006 0.00005 -0.00008 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00005 0.00001 -0.00002 -0.00002 0.00011 0.00011 0.00018 0.00020 0.00020 0.00027 0.00012 0.00012 0.00019 0.00024 0.00022 0.00022 0.00028 0.00026 0.00027 0.00023 0.00021 0.00022 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 0.00034 0.00035 0.00041 0.00033 0.00034 0.00040 0.00034 0.00035 0.00041 -0.00004 -0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 4.27175 3.62671 3.29572 3.24307 3.01111 2.37436 2.37441 1.87316 1.87737 2.81993 2.79835 1.94563 2.77882 2.69473 2.69401 2.94594 2.92081 2.92590 2.91555 2.08836 2.10933 2.91744 2.09987 2.09237 2.92082 2.09206 2.09252 2.08811 2.08790 2.08845 2.08829 2.08729 2.09353 2.08525 2.08491 2.08807 2.08993 2.83315 2.83421 2.67702 2.65019 2.65050 2.68285 2.06824 2.68290 2.06826 2.67946 2.06973 2.06976 1.68596 1.93312 1.75403 1.99900 1.66663 1.97922 2.09602 2.00336 1.98217 2.10486 1.94603 1.95513 2.16161 2.16617 1.95507 1.89764 1.86664 1.91768 1.92555 1.93975 1.91509 1.91936 1.89386 1.98762 1.90334 1.89736 1.86010 1.96029 1.90703 1.89509 1.90650 1.93000 1.86224 1.94597 1.91840 1.91784 1.90408 1.90307 1.87293 2.01391 1.80629 1.84303 1.93748 1.94621 1.90882 1.96443 1.87111 1.87875 1.92251 1.92319 1.90192 1.93326 1.93726 1.91896 1.88441 1.90110 1.88769 1.90430 1.91919 1.95125 1.89394 1.89455 1.89963 2.18045 2.26009 1.84264 2.18083 2.25990 1.84244 1.89237 2.27066 2.12015 1.89225 2.27159 2.11934 2.05154 2.10844 2.12321 2.05170 2.10841 2.12307 2.11169 2.08838 2.08311 2.11194 2.08817 2.08307 2.00274 -2.53444 -0.26245 -1.71300 2.45020 0.44479 -1.55492 2.92314 0.72071 -2.51659 -0.55605 1.55793 -1.08879 3.11523 1.03763 1.25898 -0.82019 -2.89779 -2.96454 -0.88401 1.18431 0.97459 3.05512 -1.15975 1.59976 -0.51687 -2.56076 -1.51225 2.65431 0.61041 0.02882 -3.11807 -3.13919 -0.00290 -0.02890 3.11806 3.13920 0.00297 3.12612 -1.10948 1.02368 -1.11518 0.93241 3.06557 1.01321 3.06080 -1.08923 3.08803 0.99486 -1.09307 1.02702 -1.06616 3.12910 -1.11587 3.07414 0.98621 0.86354 2.93884 -1.23219 2.96465 -1.24324 0.86892 -1.18408 0.89121 3.00337 -3.10698 -0.98852 1.03632 1.10148 -3.06325 -1.03840 -0.92005 1.19840 -3.05994 -3.12376 -1.01002 1.04734 1.04067 -3.12878 -1.07142 -1.00372 1.11002 -3.11581 -3.10667 -1.01963 1.07932 1.05446 3.14149 -1.04274 -0.98598 1.10106 -3.08318 3.13759 -0.00379 0.00163 -3.13975 -3.13772 0.00386 -0.00183 3.13976 0.00012 -3.14146 3.14153 -0.00006 -3.14103 -0.00001 0.00080 -3.14137 3.14087 -0.00028 -0.00073 3.14131 -0.00074 3.14044 3.14143 -0.00058 0.00078 -3.14044 -3.14126 0.00071 -0.00005 3.14117 -3.14123 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000007 0.004979 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.446207e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 20 21 22 22 23 23 24 24 25 2 14 5 6 7 18 19 47 48 10 11 28 15 18 19 14 16 17 12 26 27 13 29 30 15 31 32 33 34 35 36 37 38 39 40 41 42 20 21 21 22 23 24 43 25 44 25 45 46 2.2606 1.9192 1.7441 1.7162 1.5933 1.2565 1.2565 0.9912 0.9935 1.4922 1.4808 1.0296 1.4705 1.426 1.4256 1.559 1.5456 1.5484 1.5429 1.1051 1.1162 1.5438 1.1112 1.1072 1.5456 1.1071 1.1073 1.105 1.1049 1.1052 1.1051 1.1045 1.1079 1.1035 1.1033 1.105 1.1059 1.4992 1.4998 1.4166 1.4024 1.4026 1.4197 1.0945 1.4197 1.0945 1.4179 1.0953 1.0953 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 1 1 1 5 5 6 2 2 10 10 11 15 15 18 8 8 8 14 14 16 8 8 8 12 12 26 11 11 11 13 13 29 12 12 12 15 15 31 1 1 1 10 10 33 9 9 9 13 13 35 10 10 10 37 37 38 10 10 10 40 40 41 3 3 9 4 4 9 18 18 21 19 19 20 20 20 24 21 21 25 22 22 25 23 23 24 1 2 2 2 2 2 2 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 14 5 6 7 6 7 7 47 48 11 28 28 18 19 19 14 16 17 16 17 17 12 26 27 26 27 27 13 29 30 29 30 30 15 31 32 31 32 32 10 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 9 20 20 9 21 21 21 22 22 20 23 23 24 43 43 25 44 44 25 45 45 24 46 46 96.5959 110.7493 100.514 114.5306 95.4875 113.4139 120.0808 114.7939 113.5676 120.6026 111.503 112.0274 123.8532 124.1107 112.0175 108.7231 106.9506 109.8751 110.3294 111.1384 109.7275 109.9752 108.5097 113.8813 109.0546 108.7091 106.5734 112.3161 109.2648 108.5805 109.2356 110.5803 106.6982 111.495 109.9156 109.8842 109.0963 109.0388 107.3105 115.3896 103.4908 105.6019 111.006 111.5075 109.3706 112.5542 107.2055 107.648 110.1524 110.1898 108.9696 110.7686 110.9964 109.9454 107.9673 108.9273 108.1584 109.1103 109.9584 111.7962 108.515 108.5526 108.8405 124.9318 129.4926 105.5748 124.9525 129.4824 105.5643 108.4253 130.0986 121.4761 108.4179 130.1521 121.43 117.5437 120.8064 121.65 117.5533 120.805 121.6417 120.9914 119.6539 119.3547 121.0055 119.6417 119.3528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 2 2 2 1 6 7 1 5 7 11 11 11 28 28 28 10 10 10 28 28 28 18 18 18 19 19 19 15 15 19 19 15 15 18 18 8 8 8 16 16 16 17 17 17 8 8 8 14 14 14 17 17 17 8 8 8 14 14 14 16 16 16 8 8 8 26 26 26 27 27 27 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 3 3 9 9 4 4 9 9 18 18 22 22 18 18 21 21 19 19 20 20 20 20 43 43 21 21 44 44 22 22 45 1 1 1 1 1 1 2 2 2 2 2 2 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 14 14 14 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 19 19 19 19 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 6 7 10 33 34 47 47 47 48 48 48 14 16 17 14 16 17 12 26 27 12 26 27 13 35 36 13 35 36 3 20 3 20 4 21 4 21 1 33 34 1 33 34 1 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 13 29 30 13 29 30 13 29 30 15 31 32 15 31 32 15 31 32 9 35 36 9 35 36 9 35 36 21 22 21 22 20 23 20 23 19 23 19 23 24 43 24 43 25 44 25 44 25 45 25 45 24 46 24 46 23 46 23 114.7907 -145.1703 -15.0004 -98.1576 140.3817 25.4757 -89.0258 167.5343 41.3552 -144.1664 -31.8441 89.2858 -62.3751 178.4951 59.4558 72.1607 -46.9691 -166.0084 -169.8231 -50.6138 67.8885 55.8547 175.064 -66.4337 91.7331 -29.541 -146.6456 -86.5703 152.1556 35.051 1.6502 -178.6536 -179.865 -0.1688 -1.6547 178.6528 179.8651 0.1726 179.1152 -63.5714 58.6501 -63.8934 53.42 175.6415 58.057 175.3704 -62.4081 176.9302 57.0015 -62.6276 58.8449 -61.0838 179.287 -63.9349 176.1364 56.5072 49.4709 168.3768 -70.6095 169.8501 -71.244 49.7697 -67.8501 51.0558 172.0695 -178.0303 -56.6505 59.3641 63.0941 -175.5262 -59.5115 -52.7284 68.6514 -175.334 -178.9741 -57.8659 60.0115 59.6294 -179.2624 -61.385 -57.5054 63.6029 -178.5197 -178.0181 -58.4405 61.8169 60.3972 179.9748 -59.7678 -56.5116 63.066 -176.6766 179.7726 -0.2152 0.0952 -179.8925 -179.7793 0.2198 -0.1059 179.8932 0.0066 -179.9926 179.9956 -0.0036 -179.9674 -0.0005 0.0462 -179.9869 179.9587 -0.015 -0.0423 179.984 -0.0429 179.9333 179.9905 -0.0333 0.0451 -179.933 -179.9814 0.0404 -0.0027 179.9755 -179.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.22036099999974 AuxInfo=1/0/N:16,17,24,25,12,13,22,23,11,15,14,20,21,18,19,10,8,9,3,4,5,6,7,2,1/E:(1,2)(3,4)(7,8)(12,13)(14,15)(19,20)(21,22)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,23.1,24.4/rA:48SP4O1O1OOO1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s8;s11;s12;s1s10;s9s13;s10;s10;s3s9;s4s9;s18;s19s20;s20;s21;s22;s23s24;s11;s11;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s22;s23;s24;s25;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.060455 0.000000 9.947534 10.156101 0.000000 10.345079 10.158040 4.630883 0.000000 2.974297 1.664246 11.297288 10.685852 0.000000 2.869303 1.646518 11.336328 11.658180 2.466922 0.000000 3.026510 1.473428 9.049453 9.003219 2.638394 2.703983 0.000000 4.138650 5.126428 6.945896 6.986851 5.805060 6.573911 4.877017 0.000000 9.642485 9.704342 2.342002 2.342249 10.557645 11.092552 8.569771 6.265543 0.000000 2.794691 3.900400 8.200217 8.122428 4.464505 5.321613 3.987345 1.500395 7.542853 0.000000 4.779725 5.271215 5.755805 5.798390 6.094327 6.753600 4.602655 1.492902 5.015341 2.542608 0.000000 6.255980 6.805961 4.728355 4.788238 7.596595 8.278922 6.071297 2.459503 3.838195 3.849539 1.538768 0.000000 7.200875 7.403360 3.599810 3.618469 8.254039 8.841936 6.408457 3.825734 2.488405 5.058937 2.527164 1.531801 0.000000 1.829549 3.003988 8.196274 8.732124 4.079010 4.221262 3.123168 2.504249 7.894851 1.553772 3.033649 4.472292 5.447218 0.000000 8.632555 8.927613 2.952390 2.954763 9.745915 10.368040 7.944512 4.981464 1.482046 6.347271 3.889896 2.522416 1.536637 6.845765 0.000000 3.136394 4.721157 9.304262 9.278244 5.050711 5.925315 5.184963 2.431187 8.691388 1.539521 3.827365 4.869614 6.252739 2.535973 7.381502 0.000000 3.252625 3.633159 8.735738 7.885271 3.722541 5.216252 3.628267 2.470201 7.733387 1.535877 3.030218 4.332789 5.324226 2.546424 6.650120 2.524427 0.000000 10.171782 10.221346 1.202751 3.542371 11.238216 11.484326 9.043207 7.062625 1.440429 8.309012 5.780331 4.713122 3.367956 8.431318 2.575295 9.481876 8.641680 0.000000 10.374869 10.222151 3.542553 1.202515 10.924024 11.649757 9.019096 7.083351 1.440731 8.269187 5.802166 4.744193 3.378178 8.705193 2.576676 9.468500 8.207148 2.397536 0.000000 11.258263 11.088343 2.462795 3.557582 12.051445 12.329411 9.810063 8.303819 2.332468 9.478996 6.944773 5.967696 4.510393 9.579942 3.769889 10.728567 9.648592 1.503500 2.381960 0.000000 11.367711 11.088747 3.557547 2.462733 11.878670 12.421168 9.796836 8.314256 2.332473 9.458264 6.955531 5.982248 4.514868 9.724233 3.770385 10.721522 9.420635 2.381678 1.503617 1.423284 0.000000 12.225130 11.983919 3.174156 4.825128 13.020712 13.125111 10.666926 9.485533 3.686157 10.618825 8.108453 7.206631 5.755646 10.587110 5.083939 11.893319 10.822470 2.610311 3.694904 1.377611 2.440695 0.000000 12.426455 11.984709 4.825116 3.173984 12.698635 13.297384 10.642583 9.503857 3.686158 10.581745 8.126931 7.230779 5.762686 10.847533 5.084674 11.880605 10.412305 3.694638 2.610288 2.440674 1.377602 2.851957 0.000000 13.233985 12.831664 4.557360 5.215761 13.785922 13.971851 11.460224 10.562329 4.663732 11.649135 9.148883 8.287867 6.789773 11.645998 6.132064 12.968623 11.711052 3.846032 4.257329 2.390504 2.773544 1.415880 2.442987 0.000000 13.325046 12.832029 5.215826 4.557213 13.638743 14.051010 11.449197 10.570353 4.663729 11.632683 9.156870 8.298109 6.792681 11.762203 6.132357 12.962945 11.528428 4.257150 3.846089 2.773521 2.390505 2.442974 1.415886 1.389723 0.000000 4.850877 4.961886 6.211075 5.522989 5.592183 6.533759 4.171349 2.130957 5.155552 2.744248 1.112998 2.181719 2.769838 3.319851 4.187449 4.148529 2.620577 6.040035 5.683305 7.028908 6.849982 8.211100 7.902316 9.120175 8.986273 0.000000 4.550169 4.951715 5.482376 6.203080 6.035358 6.298724 4.176957 2.183329 5.135006 2.907416 1.111807 2.186871 2.757302 2.792213 4.191424 4.256482 3.552734 5.644648 6.018332 6.802589 6.990124 7.845026 8.168716 8.927224 9.067592 1.783812 0.000000 4.423554 5.682854 6.834725 7.425469 6.492812 6.998249 5.516695 1.024565 6.434078 2.096882 2.080277 2.670393 4.098783 2.780846 5.098424 2.573493 3.369905 7.109756 7.409985 8.451034 8.602746 9.593506 9.860021 10.756036 10.872844 2.986621 2.495849 0.000000 6.492704 7.297338 4.556805 5.445949 8.200704 8.677765 6.667011 2.704711 4.125958 4.163773 2.185186 1.107113 2.178004 4.677573 2.759034 4.966096 4.963367 4.791745 5.250173 6.188181 6.405146 7.362521 7.725401 8.554301 8.708846 3.103239 2.562552 2.475837 0.000000 6.689704 7.278965 5.400632 4.658431 7.859503 8.822587 6.633556 2.666797 4.147690 4.047055 2.173273 1.109779 2.183680 4.993970 2.760139 4.879930 4.338882 5.241390 4.858576 6.423176 6.241907 7.735426 7.432138 8.739019 8.609810 2.522839 3.099179 2.978214 1.767453 0.000000 7.241252 7.174249 4.263738 3.161593 7.885196 8.660094 6.088528 4.122515 2.744464 5.166526 2.756932 2.179592 1.108671 5.603835 2.178673 6.463090 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1.402584 2.880260 0.000000 13.514931 12.837462 4.591993 5.270341 13.724387 13.976126 11.286375 10.681408 4.687102 11.855078 9.295195 8.372186 6.870609 11.904942 6.144033 13.118573 12.005725 3.864612 4.277391 2.413246 2.799061 1.419702 2.469821 0.000000 13.573939 12.774072 5.269132 4.593370 13.495765 13.979597 11.221780 10.683269 4.687113 11.823223 9.281337 8.371521 6.858457 11.996025 6.144924 13.107504 11.801383 4.276376 3.865675 2.798455 2.413522 2.469629 1.419725 1.417912 0.000000 4.965765 4.834104 6.391982 5.548083 5.457259 6.485469 3.901105 2.110202 5.239530 2.784621 1.105116 2.171398 2.824909 3.396378 4.239564 4.172553 2.689952 6.181876 5.757906 7.189421 6.975582 8.419879 8.046320 9.329615 9.165797 0.000000 4.702806 4.866628 5.607077 6.156890 5.989863 6.301850 3.869456 2.185612 5.143667 2.992129 1.116218 2.175125 2.741252 2.917365 4.195052 4.340970 3.637188 5.719908 5.996785 6.872551 7.012812 7.958824 8.204263 9.029103 9.136513 1.780716 0.000000 4.598066 5.748463 6.887096 7.458443 6.658777 7.187769 5.399096 1.029564 6.461290 2.100669 2.096717 2.681600 4.122443 2.801405 5.125939 2.560047 3.389014 7.155510 7.437181 8.505926 8.649784 9.675999 9.932449 10.844617 10.958064 2.986701 2.559398 0.000000 6.623055 7.228337 4.595277 5.475731 8.180436 8.715367 6.371362 2.695529 4.144882 4.164458 2.178645 1.111208 2.179128 4.707731 2.788409 4.934789 4.992778 4.818896 5.260242 6.216202 6.427285 7.411887 7.769831 8.605913 8.759866 3.087133 2.559751 2.456935 0.000000 6.829974 7.180772 5.456395 4.683943 7.777426 8.820410 6.339267 2.704983 4.174506 4.070607 2.166801 1.107233 2.193439 5.040263 2.790702 4.878155 4.379803 5.272428 4.884932 6.463950 6.279170 7.802587 7.490051 8.810479 8.675828 2.484295 3.083870 2.992394 1.779828 0.000000 7.396362 7.027497 4.377076 3.131448 7.705832 8.559858 5.742100 4.172524 2.764951 5.267904 2.797174 2.184815 1.107064 5.727992 2.175813 6.539472 5.262053 3.835719 3.164681 4.687995 4.377771 5.982512 5.484228 6.832107 6.622957 2.606664 3.044476 4.668060 3.098157 2.556433 0.000000 7.213563 7.094671 3.250579 4.239699 8.129666 8.471257 5.802634 4.162583 2.734289 5.340692 2.813780 2.184601 1.107318 5.443521 2.175254 6.574610 5.787123 3.199358 3.735452 4.359887 4.608496 5.483197 5.882449 6.587933 6.755248 3.200698 2.529800 4.334659 2.523281 3.106676 1.783610 0.000000 2.427734 3.981489 8.286009 9.249014 5.279144 5.029091 4.061623 2.772764 8.187397 2.210524 3.484917 4.723982 5.786353 1.104963 7.087254 2.755563 3.526596 8.656592 9.132881 9.904965 10.158296 10.908581 11.372868 12.054250 12.263579 4.062259 3.178595 2.676217 4.637780 5.316767 6.154312 5.580087 0.000000 2.458629 2.826932 7.800481 8.222715 4.180891 4.175762 2.403645 2.740567 7.421577 2.216803 2.784930 4.264702 5.013659 1.104872 6.493160 3.519032 2.851285 7.962445 8.172708 9.042729 9.154718 10.052510 10.256964 11.070325 11.162175 2.965969 2.317218 3.193588 4.566126 4.916731 5.103928 4.780575 1.803202 0.000000 8.982320 9.237573 2.621854 3.954061 10.161451 10.703159 8.099067 5.151082 2.084498 6.605405 4.235972 2.791100 2.188004 7.082546 1.105168 7.461014 7.179492 2.656841 3.384526 4.058274 4.370969 5.266651 5.753417 6.458811 6.660009 4.782332 4.424930 5.023025 2.566931 3.114822 3.095016 2.534038 7.048916 6.713716 0.000000 9.147949 9.191422 3.920458 2.684239 9.829723 10.777385 8.054863 5.189076 2.090171 6.572630 4.243961 2.818781 2.188418 7.324195 1.105082 7.463897 6.781808 3.369589 2.693127 4.370562 4.079986 5.747624 5.296009 6.664962 6.478056 4.416693 4.750633 5.349596 3.171187 2.602444 2.513563 3.094374 7.536577 6.961239 1.799059 0.000000 2.917449 4.683706 10.360440 10.248085 5.023816 5.833700 5.366827 3.416987 9.723791 2.195378 4.734614 5.884558 7.248810 2.790432 8.434064 1.104531 2.814137 10.530056 10.474411 11.770871 11.741408 12.955139 12.901214 14.023844 13.999257 4.928846 5.116334 3.595257 5.987307 5.907738 7.417771 7.476147 3.062880 3.827817 8.515844 8.496189 0.000000 3.778704 5.614202 9.185134 9.638041 6.325656 6.818808 5.921264 2.674346 8.794142 2.200774 4.104570 4.963786 6.417691 2.813528 7.443015 1.107854 3.504211 9.496491 9.718920 10.843188 10.960954 12.000766 12.216912 13.166704 13.264107 4.674255 4.469517 2.345288 4.772715 5.066190 6.835520 6.610393 2.565530 3.809903 7.327270 7.568810 1.789487 0.000000 4.361615 5.769768 9.567656 9.140860 6.024328 7.177131 6.061235 2.703269 8.729674 2.184081 4.109089 4.903087 6.372851 3.509308 7.354748 1.103464 2.740110 9.659874 9.449781 10.919953 10.809570 12.183022 11.981781 13.243159 13.152371 4.337446 4.823910 2.877007 5.010830 4.655647 6.578445 6.824201 3.784066 4.368741 7.431324 7.242907 1.796749 1.790791 0.000000 4.382329 4.690368 8.972040 7.605148 4.616230 6.345149 4.624130 2.644975 7.689810 2.175589 3.251349 4.254966 5.354550 3.506431 6.523064 2.823294 1.103279 8.769284 8.094405 9.796439 9.442297 11.086234 10.443312 11.957113 11.668600 2.779050 4.063051 3.548348 4.915844 3.967742 5.130848 5.895960 4.357390 3.799180 6.975258 6.362444 3.264436 3.806898 2.584342 0.000000 2.979988 3.355465 10.023861 9.036954 3.162696 4.859461 3.841002 3.438261 8.976518 2.187770 4.153901 5.485761 6.538180 2.900121 7.871808 2.699053 1.104959 9.920765 9.432502 10.943143 10.681628 12.151721 11.669523 13.035736 12.816916 3.759290 4.598049 4.224986 6.039998 5.459928 6.328762 6.840338 3.866130 3.342413 8.275842 7.876562 2.529743 3.751757 2.960252 1.792317 0.000000 3.536432 3.194494 8.551540 7.472247 3.397883 4.908046 2.862892 2.854731 7.430047 2.211827 2.906774 4.275280 5.050860 2.756194 6.464546 3.504958 1.105940 8.358276 7.821378 9.291505 9.007358 10.478256 9.961487 11.314002 11.081730 2.232621 3.283837 3.832151 5.023066 4.399046 4.712947 5.312309 3.808126 2.599126 6.990856 6.557116 3.789253 4.375075 3.796262 1.793537 1.798138 0.000000 12.623148 12.233019 3.062637 5.767067 13.335875 13.322112 10.747990 9.808762 4.243475 11.029799 8.516616 7.572815 6.201128 10.953411 5.491614 12.205474 11.452424 2.935905 4.539768 2.176421 3.452372 1.094460 3.974668 2.200921 3.468581 8.797704 8.124602 9.789311 7.552358 8.176859 6.494940 5.706637 10.916666 10.179187 5.469781 6.256910 13.130720 12.086830 12.423118 11.500943 12.494824 10.860161 0.000000 12.848156 11.994079 5.766854 3.064702 12.474526 13.335731 10.504038 9.816691 4.244186 10.907561 8.463105 7.570879 6.153551 11.303756 5.495848 12.163563 10.666828 4.539638 2.937437 3.452105 2.176557 3.974682 1.094471 3.468679 2.200864 8.159616 8.543772 10.231660 8.161292 7.645536 5.668524 6.368313 11.721223 10.532334 6.273936 5.511304 13.037266 12.462411 12.074069 10.388354 11.658158 9.967950 5.069051 0.000000 14.362254 13.657571 5.357583 6.360308 14.588479 14.723616 12.096404 11.646844 5.725000 12.805227 10.259209 9.366671 7.871440 12.780526 7.166497 14.077575 12.986416 4.790589 5.371354 3.410557 3.894174 2.180313 3.454098 1.095251 2.175460 10.316603 9.930280 11.782700 9.556369 9.846643 7.859671 7.514387 12.895942 11.923390 7.414125 7.722178 14.972471 14.096640 14.239161 12.977022 14.006288 12.276679 2.535963 4.365879 0.000000 14.459734 13.552738 6.359098 5.359057 14.208738 14.729420 11.990346 11.649869 5.725043 12.753391 10.237162 9.365654 7.852820 12.929348 7.167867 14.059471 12.653012 5.370362 4.791670 3.893587 3.410745 3.453959 2.180215 2.175454 1.095269 10.055264 10.101471 11.965754 9.799129 9.634275 7.538535 7.771075 13.238254 12.072956 7.720626 7.437449 14.932008 14.256231 14.090538 12.507013 13.646815 11.898572 4.365886 2.535663 2.491706 0.000000 3.738887 2.339692 11.025472 9.724582 0.991223 3.482857 2.961844 5.534449 9.920297 4.430744 5.658082 7.073772 7.669594 4.371926 9.126372 5.285632 3.276353 10.786135 10.138248 11.547900 11.190957 12.633328 11.962778 13.326806 13.018532 4.953096 5.759752 6.409359 7.813951 7.218238 7.173172 7.789006 5.431496 4.241156 9.722241 9.239583 4.950260 6.231205 5.681368 3.956983 2.725456 2.841660 13.038064 11.873163 14.227909 13.717209 0.000000 3.928267 2.301217 12.104254 11.850344 2.521202 0.993457 3.343442 7.391973 11.576774 6.245611 7.437424 8.949955 9.392129 5.276806 10.937435 7.047973 5.817857 12.091546 11.964430 12.824266 12.752884 13.665066 13.528881 14.395862 14.332317 7.049237 7.026934 7.998890 9.467349 9.448776 9.067873 9.108567 5.957375 4.992526 11.383434 11.351872 6.534436 7.640439 7.845164 6.811645 5.314217 5.366685 13.866261 13.629493 15.136130 15.029797 3.457880 0.000000 0.3412401 0.0520524 0.0490826 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= 286 287 287 287 287 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 20910 NPrTT= 103877 LenC2= 15034 LenP2D= 44531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.81D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 286 287 287 287 287 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1846.06764904749 -1845.63342025608 0.434228791411 -1846.54412428915 -0.910704033071 -1846.68425080247 -0.140126513312 -1846.83363649656 -0.149385694092 -1846.85799994975 -0.024363453187 -1846.86124543331 -0.003245483567 -1846.86176019340 -0.000514760090 -1846.86181300010 -0.000052806697 -1846.86181569879 -0.000002698689 -1846.86179252100 0.000023177794 -1846.86179427044 -0.000001749446 -1846.86179270817 0.000001562272 -1846.86179524033 -0.000002532163 -1846.86179527574 -0.000000035405 -1846.86179527635 -0.000000000610 -1846.86179527658 -0.000000000236 -1846.86179527659 -0.000000000005 -1846.86179528 18 1.840989235714e+03 -9.164701052568e+03 3.066650014022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 402653184 MDV= 402453059 LenX= 402453059 LenY= 402355274 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. 5.66674904e-01 -3.73256879e-02 6.50372493e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028123350 0.025574872 -0.040510532 -0.072183785 0.015313539 -0.006848719 -0.020041395 -0.008586372 -0.076201257 -0.021648070 0.039035919 0.065775341 -0.017499721 0.009843106 0.040962959 -0.033446282 -0.031110214 -0.005318283 0.123070270 -0.038868412 0.022116061 0.000937153 -0.011365203 0.009235558 0.000681535 0.001848915 -0.000363786 0.005384826 0.008378374 -0.006536737 -0.003590563 0.010089887 0.001459982 -0.002626732 -0.001961099 0.004781470 0.001479551 -0.001470782 -0.000475605 0.024774358 0.008135331 -0.005743762 0.009389554 -0.000153386 0.000363656 -0.003041000 0.005358306 0.006565276 0.002480688 0.004933646 0.006476490 0.016648376 0.013446873 0.078075014 0.018372747 -0.036330619 -0.070321182 -0.012919576 0.013045271 0.008172985 -0.012741566 0.005475981 -0.014597972 0.008700209 -0.009951357 -0.008270092 0.008644478 -0.003047018 0.012801095 0.004050164 -0.008216763 -0.014913597 0.003683439 0.002473794 0.016893417 0.000715463 0.002844775 -0.004843808 0.002902640 -0.001780234 -0.001458166 -0.000859943 0.002602129 -0.005995645 -0.000279136 -0.001299540 -0.002683676 -0.001431679 -0.002308122 0.000491299 0.000510543 0.002290869 -0.000049276 0.000963355 0.001567496 -0.001489181 -0.002218951 0.002782256 0.001008459 -0.008389708 -0.000667914 0.003054172 0.000525576 -0.003436518 0.004934089 0.000800834 -0.005765376 -0.002186324 -0.004295689 -0.003111521 0.000648467 0.001491640 -0.001072027 -0.009240155 0.003601486 0.001878196 0.002226267 0.001089418 0.003492119 -0.001676472 -0.006876180 -0.002882716 -0.000225657 0.001624941 -0.006417856 0.000928938 -0.000559105 -0.000420705 -0.002688999 -0.000596521 0.001280353 0.002392167 0.002295850 -0.001908207 0.000000451 0.002290194 -0.001506956 0.001201976 -0.001556501 0.001898733 -0.001556237 0.007816163 0.000048173 -0.006370470 0.123070270 0.020368914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1846.90930598789 -1846.90933317843 -0.000027190545 -1846.90933278617 0.000000392265 -1846.90933335073 -0.000000564567 -1846.90933337746 -0.000000026730 -1846.90933340244 -0.000000024973 -1846.90933340372 -0.000000001279 -1846.90933340377 -0.000000000055 -1846.90933340381 -0.000000000035 -1846.90933340 9 1.839427457946e+03 -9.086283012140e+03 3.028385551757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 402653184 MDV= 402453059 LenX= 402453059 LenY= 402355274 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 -88.110680 -76.517984 -18.809405 -18.806692 -18.771945 -18.771728 -18.766156 -14.058561 -13.988696 -10.029065 -10.028968 -9.955493 -9.944156 -9.943406 -9.943113 -9.939261 -9.939233 -9.938186 -9.937897 -9.936004 -9.922915 -9.902744 -9.900269 -9.891818 -9.890460 -7.710849 -6.487946 -5.734637 -5.729447 -5.719829 -4.704553 -4.704351 -4.703177 -0.988309 -0.987616 -0.970479 -0.943640 -0.896650 -0.888607 -0.836103 -0.811704 -0.749540 -0.739465 -0.711954 -0.711021 -0.689951 -0.655229 -0.631097 -0.622654 -0.620659 -0.601522 -0.575153 -0.564421 -0.563849 -0.534488 -0.518247 -0.508660 -0.501950 -0.476364 -0.458373 -0.444138 -0.440835 -0.437294 -0.435977 -0.426443 -0.421964 -0.414224 -0.409584 -0.407651 -0.402158 -0.388176 -0.385431 -0.383583 -0.372296 -0.363268 -0.358190 -0.356383 -0.353097 -0.348281 -0.342898 -0.339581 -0.336069 -0.335378 -0.335180 -0.328339 -0.318647 -0.313514 -0.310614 -0.304297 -0.300745 -0.297071 -0.290877 -0.283207 -0.262746 -0.259499 -0.257625 -0.255516 -0.246145 -0.239149 -0.229933 -0.226187 -0.176289 -0.124152 -0.105197 -0.079523 -0.027030 -0.023596 -0.019369 -0.001807 0.012845 0.042240 0.060424 0.066639 0.068715 0.075446 0.082876 0.085499 0.095929 0.096699 0.103500 0.106585 0.107673 0.113504 0.118260 0.122141 0.126655 0.127247 0.128274 0.130536 0.137878 0.144046 0.150580 0.158076 0.164802 0.170339 0.173845 0.178620 0.184367 0.185452 0.188069 0.191900 0.194103 0.202995 0.206081 0.215341 0.218646 0.220437 0.230470 0.238839 0.247806 0.250288 0.253044 0.264236 0.266696 0.268054 0.275296 0.281710 0.285367 0.291004 0.295974 0.305272 0.312638 0.314990 0.321432 0.321911 0.328384 0.334543 0.343480 0.345176 0.348721 0.350393 0.354755 0.363073 0.370638 0.372823 0.375876 0.380364 0.390062 0.399874 0.405244 0.407124 0.417464 0.424666 0.428564 0.431605 0.434646 0.437488 0.438684 0.442576 0.454905 0.461948 0.485583 0.488880 0.496319 0.500815 0.507021 0.514828 0.524730 0.526820 0.543408 0.547039 0.557695 0.582796 0.592467 0.594874 0.598834 0.606108 0.607354 0.630467 0.637193 0.640429 0.656449 0.661031 0.665923 0.668731 0.685965 0.710999 0.726373 0.732094 0.736309 0.751062 0.758765 0.772917 0.778939 0.784795 0.793349 0.799444 0.814738 0.818943 0.849050 0.853032 0.875423 0.883877 0.887895 0.898485 0.905473 0.911083 0.942150 0.951575 0.964172 0.968615 0.980079 0.985160 0.991144 0.992803 1.010669 1.017453 1.019335 1.037103 1.055318 1.064145 1.076818 1.086324 1.099328 1.120880 1.128611 1.140043 1.154903 1.157975 1.174457 1.187922 1.188336 1.199409 1.213801 1.242997 1.258149 1.266630 1.281201 1.296255 1.318045 1.344919 1.395429 1.415783 1.436624 1.512877 1.574773 1.601316 1.668159 1.719468 4.581546 4.609149 4.690797 5.125579 5.133642 5.197246 6.121168 7.375666 22.250292 22.463095 22.474015 22.518089 22.544379 22.556891 22.560779 22.578610 22.612850 22.638812 22.643414 22.651605 22.663666 22.667928 22.670733 22.766833 31.490564 31.525405 41.361469 41.412953 41.477389 41.528355 41.549887 166.459014 191.609084 121.096118 106.133204 29.118414 29.117991 29.117063 29.117056 29.119220 22.044265 22.048373 15.955239 15.956137 15.961967 15.958187 15.951263 15.950998 15.954050 15.955552 15.956209 15.956269 15.956317 15.958701 15.957585 15.957507 15.955844 15.955790 18.393741 15.608193 17.453447 17.461401 17.474557 14.675172 14.673046 14.676414 2.386271 2.552328 2.663313 2.776066 2.845205 2.187415 1.676938 1.546501 1.466258 1.640793 1.690206 1.667903 1.750329 1.579164 1.347001 1.831894 1.957379 1.568610 2.141807 1.616409 1.597225 1.272190 1.251872 1.920026 1.537711 1.491649 1.331922 1.301612 1.548041 1.250265 1.581005 1.137312 1.322072 1.278203 1.511331 1.885233 1.182486 1.955227 1.755771 1.585296 1.767887 1.209018 1.675335 2.031314 1.279326 1.464384 1.203106 1.454333 1.701942 1.370222 1.486870 1.650589 1.502596 1.237336 1.346586 1.551381 1.616305 2.130291 1.079891 2.112540 2.275464 1.623562 1.250758 2.238057 2.285166 1.820660 1.929250 2.450353 1.755678 1.925892 3.078522 1.543901 2.238867 1.739080 2.330601 2.339424 2.195179 2.053336 2.040809 1.271005 1.650260 1.339495 1.285901 1.376866 1.412718 1.892163 1.432072 1.351829 1.228971 1.182470 1.190545 1.315021 1.305573 1.295877 1.358638 1.230886 1.310184 1.586920 1.367879 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0.246479 0.224164 0.228667 0.269710 0.269564 0.238895 0.238732 0.397421 0.404070 0.00000 8.80672882e-01 2.08670114e-01 5.16623963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2384 0.5304 1.3131 2.6488 -145.0812 -163.8894 -164.7439 -21.7428 -4.8750 -10.1229 12.8236 -5.9845 -6.8391 -21.7428 -4.8750 -10.1229 676.5762 6.8848 18.7776 123.5325 -82.3892 114.5342 63.0858 -4.5151 3.2086 30.7678 -23232.0376 -2528.1796 -1477.4574 -1011.0851 -382.7607 -68.0543 166.0827 -41.2958 210.5448 -4062.2409 -4053.3016 -653.5772 -261.1029 -219.7511 -163.8091 0 -1846.9093334 6.397E-9 1.407E-5 9.5340635,-4.4493664,-5.0846971,-16.165224,-3.6244331,-7.5261218 C01 [X(C16H23N2O5P1S1)] 0.8806729 0.2086701 0.516624 @ 0.000007536 -0.000021840 0.000022551 -0.000088194 0.000016139 -0.000022471 0.000005610 0.000003890 0.000031547 0.000011767 -0.000015152 -0.000029853 0.000009726 -0.000005609 -0.000011061 0.000002752 0.000017382 0.000003169 0.000063864 -0.000005375 0.000013497 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0.000005447 0.000001393 0.000002477 0.000005925 0.000001641 -0.000009143 0.000004520 -0.000007878 -0.000000009 0.000006101 0.000000373 0.000002402 0.000001899 -0.000002676 0.000004167 0.000001904 0.000004003 0.000004816 0.000003131 -0.000002647 -0.000001876 0.000003364 0.000001083 -0.000000868 0.000004503 -0.000001540 0.000000875 -0.000004312 -0.000000693 0.000000459 0.000000260 0.000001237 -0.000000958 -0.000001497 0.000001951 -0.000002181 -0.000002821 0.000006050 -0.000000483 -0.000000571 0.000001176 -0.000002820 0.000000591 363.22036099999974 AuxInfo=1/0/N:16,17,24,25,12,13,22,23,11,15,14,20,21,18,19,10,8,9,3,4,5,6,7,2,1/E:(1,2)(3,4)(7,8)(12,13)(14,15)(19,20)(21,22)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,23.1,24.4/rA:48SP4O1O1OOO1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s8;s11;s12;s1s10;s9s13;s10;s10;s3s9;s4s9;s18;s19s20;s20;s21;s22;s23s24;s11;s11;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s22;s23;s24;s25;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000208206 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H23N2O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.22036099999974 0 1 AuxInfo=1/0/N:16,17,24,25,12,13,22,23,11,15,14,20,21,18,19,10,8,9,3,4,5,6,7,2,1/E:(1,2)(3,4)(7,8)(12,13)(14,15)(19,20)(21,22)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,23.1,24.4/rA:48SP4O1O1OOO1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s8;s11;s12;s1s10;s9s13;s10;s10;s3s9;s4s9;s18;s19s20;s20;s21;s22;s23s24;s11;s11;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s22;s23;s24;s25;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30655.inp" -scrdir="/scratch/" chk=000208206-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 000208206 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 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000239 0.000059 0.094368 0.024818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.637124e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2371.5607003642 312 716 312 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.22036099999974 AuxInfo=1/0/N:16,17,24,25,12,13,22,23,11,15,14,20,21,18,19,10,8,9,3,4,5,6,7,2,1/E:(1,2)(3,4)(7,8)(12,13)(14,15)(19,20)(21,22)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,23.1,24.4/rA:48SP4O1O1OOO1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s8;s11;s12;s1s10;s9s13;s10;s10;s3s9;s4s9;s18;s19s20;s20;s21;s22;s23s24;s11;s11;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s22;s23;s24;s25;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260620 0.000000 10.209244 10.202502 0.000000 10.464922 9.933799 4.709315 0.000000 3.308430 1.744052 11.336769 10.384281 0.000000 3.077586 1.716177 11.442879 11.456103 2.561139 0.000000 3.261906 1.593340 8.871781 8.594499 2.790865 2.867948 0.000000 4.253015 5.099239 7.028441 7.036547 5.871869 6.653156 4.690522 0.000000 9.814648 9.589787 2.379922 2.379813 10.411297 11.023959 8.237324 6.315572 0.000000 2.946147 4.003954 8.348850 8.196183 4.672847 5.517946 4.016134 1.492167 7.635249 0.000000 4.908118 5.180908 5.891390 5.817192 6.039657 6.756270 4.325984 1.480764 5.071916 2.582421 0.000000 6.396079 6.710149 4.809287 4.804228 7.524480 8.276304 5.762351 2.476686 3.868358 3.882915 1.542857 0.000000 7.352439 7.282215 3.694603 3.617847 8.127425 8.785838 6.066835 3.859053 2.508940 5.134211 2.563740 1.543840 0.000000 1.919241 3.128996 8.405944 8.824422 4.301854 4.423938 3.205169 2.480014 8.023318 1.558994 3.098734 4.533469 5.551354 0.000000 8.798663 8.819938 2.970930 2.976171 9.627117 10.328518 7.610318 5.030169 1.470479 6.420299 3.934292 2.553647 1.545628 6.950707 0.000000 3.378635 4.985686 9.382352 9.329491 5.473518 6.309675 5.345375 2.441381 8.738958 1.545630 3.853502 4.876465 6.296354 2.548279 7.413749 0.000000 3.329801 3.645159 8.956258 8.002316 3.779987 5.293386 3.677991 2.488964 7.883773 1.548363 3.089431 4.392019 5.444833 2.562985 6.767247 2.530224 0.000000 10.402900 10.195066 1.256463 3.565635 11.181891 11.505544 8.798504 7.132518 1.425995 8.441366 5.882469 4.765444 3.421780 8.619493 2.555776 9.555348 8.839654 0.000000 10.529427 10.060749 3.565445 1.256490 10.707152 11.511960 8.659032 7.136220 1.425601 8.365619 5.844980 4.762553 3.380036 8.826722 2.558486 9.529018 8.367361 2.364323 0.000000 11.496286 11.053172 2.494490 3.591092 11.967142 12.318695 9.573045 8.386230 2.330073 9.633045 7.054162 6.023454 4.565112 9.785957 3.756800 10.826255 9.878933 1.499245 2.366159 0.000000 11.565394 10.979454 3.590774 2.494924 11.704386 12.322545 9.496796 8.388421 2.330051 9.593681 7.035756 6.022365 4.546693 9.896313 3.758119 10.812660 9.629639 2.365810 1.499802 1.416605 0.000000 12.509545 12.010972 3.203301 4.881891 12.997119 13.169200 10.499106 9.597908 3.707221 10.815360 8.256768 7.291421 5.840572 10.841841 5.093090 12.028491 11.103805 2.631178 3.706497 1.402426 2.459317 0.000000 12.638859 11.873087 4.881289 3.204778 12.501546 13.176867 10.357698 9.602330 3.707518 10.744504 8.225261 7.290098 5.811729 11.044105 5.095514 12.004160 10.649742 3.705973 2.632399 2.458899 1.402584 2.880260 0.000000 13.514931 12.837462 4.591993 5.270342 13.724387 13.976126 11.286376 10.681408 4.687102 11.855079 9.295195 8.372186 6.870609 11.904942 6.144033 13.118573 12.005725 3.864612 4.277392 2.413246 2.799061 1.419702 2.469822 0.000000 13.573939 12.774072 5.269132 4.593371 13.495764 13.979597 11.221780 10.683269 4.687113 11.823224 9.281336 8.371521 6.858457 11.996025 6.144923 13.107504 11.801384 4.276376 3.865676 2.798454 2.413523 2.469629 1.419726 1.417912 0.000000 4.965765 4.834104 6.391982 5.548083 5.457259 6.485469 3.901104 2.110202 5.239530 2.784621 1.105116 2.171399 2.824909 3.396378 4.239564 4.172552 2.689952 6.181876 5.757906 7.189421 6.975582 8.419879 8.046320 9.329616 9.165797 0.000000 4.702806 4.866628 5.607078 6.156890 5.989862 6.301850 3.869456 2.185613 5.143666 2.992130 1.116218 2.175125 2.741252 2.917364 4.195052 4.340970 3.637189 5.719908 5.996785 6.872551 7.012812 7.958823 8.204263 9.029103 9.136513 1.780715 0.000000 4.598066 5.748463 6.887096 7.458442 6.658777 7.187769 5.399096 1.029564 6.461290 2.100669 2.096717 2.681600 4.122443 2.801405 5.125939 2.560047 3.389015 7.155510 7.437181 8.505927 8.649784 9.675999 9.932449 10.844617 10.958064 2.986701 2.559398 0.000000 6.623054 7.228337 4.595277 5.475731 8.180435 8.715367 6.371362 2.695529 4.144882 4.164458 2.178645 1.111208 2.179128 4.707731 2.788410 4.934788 4.992778 4.818897 5.260243 6.216203 6.427285 7.411887 7.769831 8.605913 8.759867 3.087133 2.559751 2.456934 0.000000 6.829974 7.180772 5.456395 4.683942 7.777426 8.820410 6.339267 2.704983 4.174506 4.070607 2.166801 1.107233 2.193440 5.040263 2.790702 4.878154 4.379804 5.272429 4.884932 6.463951 6.279170 7.802587 7.490051 8.810480 8.675829 2.484295 3.083870 2.992394 1.779829 0.000000 7.396361 7.027497 4.377076 3.131448 7.705831 8.559858 5.742100 4.172524 2.764950 5.267904 2.797173 2.184815 1.107065 5.727991 2.175813 6.539471 5.262053 3.835720 3.164681 4.687996 4.377772 5.982512 5.484228 6.832107 6.622957 2.606664 3.044476 4.668060 3.098157 2.556433 0.000000 7.213562 7.094671 3.250580 4.239698 8.129665 8.471257 5.802633 4.162583 2.734289 5.340692 2.813779 2.184601 1.107317 5.443520 2.175254 6.574610 5.787123 3.199359 3.735452 4.359888 4.608497 5.483197 5.882449 6.587933 6.755249 3.200697 2.529800 4.334659 2.523281 3.106676 1.783609 0.000000 2.427734 3.981489 8.286009 9.249013 5.279144 5.029091 4.061623 2.772764 8.187396 2.210524 3.484917 4.723982 5.786353 1.104963 7.087254 2.755564 3.526596 8.656592 9.132881 9.904965 10.158296 10.908580 11.372867 12.054249 12.263578 4.062258 3.178595 2.676217 4.637779 5.316767 6.154311 5.580086 0.000000 2.458629 2.826933 7.800482 8.222714 4.180890 4.175762 2.403645 2.740567 7.421577 2.216803 2.784930 4.264702 5.013659 1.104872 6.493160 3.519032 2.851284 7.962445 8.172708 9.042730 9.154718 10.052509 10.256964 11.070325 11.162175 2.965969 2.317218 3.193588 4.566126 4.916731 5.103927 4.780575 1.803202 0.000000 8.982321 9.237573 2.621853 3.954060 10.161451 10.703160 8.099067 5.151082 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4.104570 4.963785 6.417690 2.813527 7.443014 1.107854 3.504211 9.496491 9.718919 10.843188 10.960954 12.000765 12.216911 13.166704 13.264107 4.674254 4.469516 2.345288 4.772715 5.066189 6.835519 6.610392 2.565530 3.809902 7.327270 7.568809 1.789486 0.000000 4.361615 5.769768 9.567657 9.140859 6.024328 7.177131 6.061234 2.703269 8.729674 2.184081 4.109090 4.903087 6.372851 3.509308 7.354748 1.103463 2.740110 9.659874 9.449781 10.919954 10.809570 12.183022 11.981780 13.243160 13.152371 4.337446 4.823910 2.877007 5.010830 4.655646 6.578445 6.824201 3.784066 4.368741 7.431324 7.242907 1.796749 1.790791 0.000000 4.382329 4.690368 8.972040 7.605148 4.616231 6.345150 4.624130 2.644975 7.689810 2.175589 3.251349 4.254966 5.354551 3.506431 6.523064 2.823293 1.103279 8.769285 8.094405 9.796440 9.442297 11.086233 10.443312 11.957113 11.668600 2.779050 4.063051 3.548348 4.915843 3.967741 5.130848 5.895959 4.357390 3.799180 6.975258 6.362444 3.264435 3.806898 2.584341 0.000000 2.979988 3.355464 10.023862 9.036954 3.162695 4.859460 3.841001 3.438261 8.976518 2.187770 4.153901 5.485762 6.538181 2.900122 7.871809 2.699054 1.104959 9.920766 9.432502 10.943144 10.681628 12.151721 11.669523 13.035736 12.816917 3.759291 4.598050 4.224987 6.039998 5.459929 6.328762 6.840338 3.866131 3.342413 8.275843 7.876563 2.529743 3.751758 2.960253 1.792318 0.000000 3.536432 3.194494 8.551541 7.472247 3.397883 4.908046 2.862892 2.854731 7.430047 2.211827 2.906775 4.275281 5.050860 2.756194 6.464547 3.504957 1.105940 8.358277 7.821379 9.291506 9.007359 10.478256 9.961487 11.314003 11.081730 2.232621 3.283837 3.832151 5.023066 4.399046 4.712947 5.312309 3.808126 2.599126 6.990856 6.557117 3.789253 4.375074 3.796262 1.793538 1.798138 0.000000 12.623147 12.233019 3.062636 5.767067 13.335874 13.322112 10.747990 9.808763 4.243475 11.029799 8.516615 7.572814 6.201127 10.953410 5.491614 12.205473 11.452424 2.935904 4.539769 2.176420 3.452371 1.094460 3.974668 2.200921 3.468581 8.797704 8.124601 9.789310 7.552358 8.176859 6.494940 5.706637 10.916665 10.179187 5.469781 6.256910 13.130719 12.086829 12.423117 11.500943 12.494825 10.860161 0.000000 12.848155 11.994079 5.766853 3.064702 12.474525 13.335731 10.504038 9.816691 4.244186 10.907560 8.463104 7.570879 6.153551 11.303756 5.495848 12.163563 10.666828 4.539638 2.937436 3.452105 2.176558 3.974682 1.094472 3.468680 2.200865 8.159616 8.543772 10.231659 8.161292 7.645535 5.668524 6.368313 11.721222 10.532334 6.273936 5.511305 13.037265 12.462411 12.074069 10.388353 11.658158 9.967950 5.069052 0.000000 14.362253 13.657572 5.357583 6.360308 14.588479 14.723617 12.096404 11.646845 5.725000 12.805228 10.259209 9.366671 7.871440 12.780525 7.166497 14.077575 12.986417 4.790589 5.371355 3.410557 3.894174 2.180313 3.454098 1.095251 2.175460 10.316603 9.930280 11.782700 9.556369 9.846643 7.859671 7.514388 12.895942 11.923390 7.414125 7.722179 14.972471 14.096639 14.239161 12.977022 14.006288 12.276680 2.535963 4.365880 0.000000 14.459734 13.552739 6.359098 5.359058 14.208738 14.729421 11.990346 11.649870 5.725043 12.753392 10.237162 9.365655 7.852821 12.929348 7.167867 14.059471 12.653013 5.370362 4.791671 3.893587 3.410745 3.453960 2.180216 2.175455 1.095269 10.055264 10.101472 11.965754 9.799130 9.634276 7.538536 7.771076 13.238254 12.072957 7.720626 7.437450 14.932008 14.256231 14.090538 12.507014 13.646815 11.898573 4.365887 2.535663 2.491706 0.000000 3.738887 2.339691 11.025472 9.724582 0.991222 3.482857 2.961843 5.534449 9.920296 4.430744 5.658082 7.073773 7.669594 4.371926 9.126372 5.285632 3.276353 10.786135 10.138248 11.547901 11.190958 12.633328 11.962778 13.326806 13.018533 4.953097 5.759752 6.409359 7.813951 7.218238 7.173172 7.789006 5.431496 4.241156 9.722242 9.239583 4.950260 6.231204 5.681368 3.956984 2.725456 2.841660 13.038064 11.873163 14.227910 13.717210 0.000000 3.928267 2.301217 12.104254 11.850343 2.521202 0.993457 3.343442 7.391973 11.576773 6.245611 7.437424 8.949955 9.392129 5.276806 10.937434 7.047973 5.817856 12.091546 11.964429 12.824266 12.752884 13.665065 13.528880 14.395862 14.332316 7.049237 7.026934 7.998889 9.467348 9.448776 9.067873 9.108566 5.957375 4.992526 11.383434 11.351872 6.534437 7.640439 7.845164 6.811645 5.314216 5.366684 13.866260 13.629492 15.136130 15.029797 3.457880 0.000000 C16H23N2O5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.22036099999974 AuxInfo=1/0/N:16,17,24,25,12,13,22,23,11,15,14,20,21,18,19,10,8,9,3,4,5,6,7,2,1/E:(1,2)(3,4)(7,8)(12,13)(14,15)(19,20)(21,22)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,19.1,20.1,23.1,24.4/rA:48SP4O1O1OOO1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s8;s8;s11;s12;s1s10;s9s13;s10;s10;s3s9;s4s9;s18;s19s20;s20;s21;s22;s23s24;s11;s11;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s22;s23;s24;s25;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3412402 0.0520524 0.0490826 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= 20910 NPrTT= 103877 LenC2= 15034 LenP2D= 44531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.81D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 286 287 287 287 287 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1846.09055092854 -1845.07970410065 1.010846827894 -1846.27485511424 -1.195151013597 -1846.53995631467 -0.265101200428 -1846.80833300320 -0.268376688533 -1846.88769646405 -0.079363460847 -1846.90521736128 -0.017520897225 -1846.90843460872 -0.003217247449 -1846.90894979908 -0.000515190357 -1846.90897792976 -0.000028130680 -1846.90898129321 -0.000003363449 -1846.90926836588 -0.000287072671 -1846.90926804767 0.000000318209 -1846.90926754478 0.000000502892 -1846.90927109664 -0.000003551861 -1846.90927121470 -0.000000118062 -1846.90927122161 -0.000000006902 -1846.90927122247 -0.000000000869 -1846.90927122264 -0.000000000165 -1846.90927122262 0.000000000017 -1846.90927122 20 1.839427784199e+03 -9.086283451285e+03 3.028385695499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 939524096 MDV= 939323455 LenX= 939323455 LenY= 939225670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523300 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= 590000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 5.42D+02 1.50D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 3.20D+02 4.99D+00. 144 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 8.74D-01 1.54D-01. 144 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 5.74D-04 3.20D-03. 95 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 5.50D-08 2.07D-05. 13 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 5.93D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 2.49D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 687 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.139 -31.275 232.618 4.615 14.417 226.372 487.145 -90.623 426.120 6.736 60.502 535.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5744.200S 2017-11-10T12:07:18.000+01:00 -88.11066 -76.51797 -18.80940 -18.80669 -18.77195 -18.77173 -18.76614 -14.05857 -13.98870 -10.02907 -10.02898 -9.95550 -9.94416 -9.94341 -9.94312 -9.93926 -9.93923 -9.93819 -9.93790 -9.93601 -9.92292 -9.90274 -9.90027 -9.89183 -9.89045 -7.71083 -6.48793 -5.73462 -5.72943 -5.71981 -4.70454 -4.70434 -4.70316 -0.98831 -0.98761 -0.97048 -0.94364 -0.89664 -0.88861 -0.83611 -0.81170 -0.74954 -0.73947 -0.71196 -0.71102 -0.68995 -0.65523 -0.63110 -0.62265 -0.62066 -0.60152 -0.57515 -0.56442 -0.56385 -0.53449 -0.51824 -0.50866 -0.50195 -0.47637 -0.45838 -0.44414 -0.44082 -0.43730 -0.43598 -0.42644 -0.42197 -0.41423 -0.40959 -0.40765 -0.40216 -0.38818 -0.38543 -0.38359 -0.37230 -0.36327 -0.35819 -0.35638 -0.35310 -0.34828 -0.34290 -0.33958 -0.33607 -0.33538 -0.33518 -0.32834 -0.31865 -0.31352 -0.31062 -0.30430 -0.30075 -0.29707 -0.29088 -0.28320 -0.26273 -0.25950 -0.25763 -0.25551 -0.24615 -0.23915 -0.22992 -0.22619 -0.17629 -0.12415 -0.10519 -0.07953 -0.02702 -0.02360 -0.01936 -0.00181 0.01284 0.04224 0.06045 0.06664 0.06873 0.07544 0.08287 0.08550 0.09593 0.09670 0.10349 0.10658 0.10767 0.11350 0.11825 0.12214 0.12665 0.12725 0.12827 0.13053 0.13788 0.14404 0.15058 0.15807 0.16480 0.17034 0.17385 0.17862 0.18437 0.18543 0.18806 0.19190 0.19410 0.20299 0.20607 0.21533 0.21865 0.22043 0.23046 0.23881 0.24781 0.25027 0.25304 0.26423 0.26670 0.26806 0.27528 0.28170 0.28535 0.29099 0.29600 0.30528 0.31261 0.31497 0.32142 0.32192 0.32839 0.33456 0.34348 0.34518 0.34874 0.35039 0.35476 0.36305 0.37063 0.37283 0.37586 0.38035 0.39007 0.39985 0.40523 0.40714 0.41745 0.42466 0.42857 0.43159 0.43463 0.43750 0.43869 0.44257 0.45489 0.46195 0.48559 0.48888 0.49632 0.50084 0.50702 0.51482 0.52472 0.52681 0.54341 0.54704 0.55771 0.58281 0.59247 0.59488 0.59884 0.60613 0.60737 0.63047 0.63722 0.64045 0.65648 0.66103 0.66587 0.66874 0.68600 0.71099 0.72639 0.73209 0.73633 0.75107 0.75876 0.77295 0.77894 0.78479 0.79334 0.79945 0.81472 0.81894 0.84904 0.85303 0.87541 0.88387 0.88789 0.89848 0.90548 0.91107 0.94214 0.95158 0.96416 0.96860 0.98005 0.98516 0.99114 0.99280 1.01066 1.01744 1.01932 1.03708 1.05531 1.06415 1.07682 1.08631 1.09931 1.12088 1.12862 1.14002 1.15487 1.15798 1.17445 1.18793 1.18833 1.19939 1.21381 1.24298 1.25815 1.26663 1.28119 1.29625 1.31804 1.34491 1.39543 1.41580 1.43663 1.51285 1.57477 1.60134 1.66814 1.71947 4.58156 4.60917 4.69082 5.12558 5.13369 5.19727 6.12119 7.37569 22.25029 22.46309 22.47401 22.51809 22.54437 22.55689 22.56077 22.57861 22.61285 22.63881 22.64342 22.65160 22.66366 22.66792 22.67073 22.76683 31.49055 31.52540 41.36147 41.41296 41.47740 41.52835 41.54988 166.45903 191.60910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S P O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.017325 1.086852 -0.201039 -0.200274 -0.682781 -0.658690 -0.594885 -0.315664 -0.218062 0.353034 -0.378806 -0.384579 -0.364292 -0.791906 -0.368293 -0.717178 -0.757595 0.082980 0.084674 0.179413 0.180909 -0.353765 -0.353945 -0.211316 -0.211416 0.221423 0.194679 0.243201 0.183565 0.221215 0.223337 0.219625 0.271058 0.341642 0.237624 0.240190 0.226134 0.200416 0.237597 0.246464 0.224133 0.228659 0.269702 0.269578 0.238841 0.238752 0.397398 0.404065 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 S P O O O O O N N C C C C C C C C C C C C C C C C 0.017325 1.086852 -0.201039 -0.200274 -0.285383 -0.254625 -0.594885 -0.072463 -0.218062 0.353034 0.037295 0.020201 0.078670 -0.179206 0.109522 -0.053030 -0.058339 0.082980 0.084674 0.179413 0.180909 -0.084063 -0.084367 0.027525 0.027335 0.00000 -8.87286514e-01 2.66473248e-02 5.46610156e-01 2.99139202e+02 -3.12745476e+01 2.32617531e+02 4.61500655e+00 1.44172854e+01 2.26372276e+02 -8.3368 -3.8841 -0.0016 0.0012 0.0013 4.2762 9.7012 11.2950 15.8103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3208 9.9556 15.7611 26.5145 33.2113 35.3613 51.5649 74.0554 92.4331 99.3105 118.9235 131.1159 137.3632 138.0973 159.5619 172.3246 177.1096 184.4371 191.3914 230.0788 235.7972 244.2267 260.2885 263.6008 266.5467 285.4638 299.1658 313.2589 324.1402 330.3590 348.3847 363.8539 365.8957 396.9894 416.3102 419.1311 438.3105 456.3713 482.7594 498.9149 523.0299 547.1961 588.8382 606.5822 648.3378 659.1665 676.5538 677.4957 699.8038 714.9584 716.7184 740.3978 752.2692 781.3864 785.9801 795.7489 846.4604 856.4234 885.6268 906.2962 924.5325 943.2284 946.7820 973.9607 978.0398 988.7455 1001.4608 1005.9465 1012.6354 1014.9879 1026.4815 1031.3176 1058.1532 1062.4753 1072.4709 1080.5048 1101.1938 1117.0117 1155.6934 1167.4252 1170.7807 1185.0991 1203.0368 1212.7864 1230.5204 1246.9387 1275.0290 1283.1613 1287.2715 1289.6819 1306.4134 1327.2116 1332.4619 1342.6535 1369.3706 1374.0781 1378.4925 1388.8777 1416.0931 1425.1428 1446.6462 1448.6052 1453.6117 1455.4588 1463.5167 1468.0183 1475.4634 1477.8933 1481.8788 1494.5042 1499.0466 1614.8194 1617.4981 1627.3025 1676.1225 2891.6459 2959.8662 2974.1211 2979.7978 2987.8046 3007.4123 3012.0830 3019.7944 3035.3476 3052.7854 3067.7424 3074.5105 3081.5228 3086.7245 3092.4632 3098.1059 3139.2437 3152.8301 3164.4493 3174.3918 3434.7784 3562.1805 3591.6439 5.6236 7.8357 7.4752 4.4154 5.9401 5.8133 3.8868 4.7683 2.1558 2.8066 6.5048 3.6890 2.9589 4.9632 3.2153 4.6301 5.5957 3.2642 3.1577 4.3524 1.1405 2.3518 3.6105 3.1013 1.4794 1.4006 9.1478 3.8939 3.0767 5.7417 2.4792 2.4506 3.1807 2.7726 2.4695 3.2018 11.3202 4.8807 2.6780 3.3052 7.2117 5.6698 1.5167 8.2599 6.0707 4.7953 4.9559 9.6566 5.4120 11.8536 3.0599 1.1464 3.4871 1.5831 3.4393 1.6915 2.9966 1.6438 2.2136 1.3912 1.6268 1.4003 6.5499 1.4138 1.9333 1.8335 1.4556 1.3459 2.1281 1.3361 2.4448 2.9696 3.3678 2.1883 2.6605 2.6909 2.8819 1.5390 1.5832 1.2100 2.0072 2.1815 2.9061 1.6933 2.8599 1.3023 1.4912 1.5039 1.4068 1.0904 1.2725 1.4942 1.2763 3.0736 1.2763 1.5632 1.3714 1.2044 5.9883 1.0945 1.2897 1.2004 2.4635 1.9641 1.0533 1.0715 1.1081 1.0838 1.0684 1.0740 1.0768 7.7073 8.2448 11.0283 11.7269 1.0708 1.0637 1.0376 1.0360 1.0596 1.0573 1.0590 1.0898 1.0950 1.1020 1.0973 1.0990 1.1061 1.1068 1.1001 1.0996 1.0864 1.0906 1.0956 1.1004 1.0743 1.0657 1.0663 0.0003 0.0005 0.0011 0.0018 0.0039 0.0043 0.0061 0.0154 0.0109 0.0163 0.0542 0.0374 0.0329 0.0558 0.0482 0.0810 0.1034 0.0654 0.0682 0.1357 0.0374 0.0826 0.1441 0.1270 0.0619 0.0672 0.4824 0.2251 0.1905 0.3692 0.1773 0.1912 0.2509 0.2575 0.2522 0.3314 1.2813 0.5989 0.3677 0.4847 1.1624 1.0002 0.3098 1.7906 1.5035 1.2276 1.3365 2.6115 1.5616 3.5700 0.9261 0.3703 1.1627 0.5695 1.2518 0.6311 1.2650 0.7103 1.0230 0.6732 0.8193 0.7340 3.4593 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