Gaussian 09 GINC-KIMIK2132 CBGUSER 000083011 EM64L-G09RevD.01 12-Jun-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 404.26949999999977 0 1 AuxInfo=1/0/N:26,29,28,24,23,20,22,17,19,27,14,25,15,13,18,16,21,12,9,10,11,6,3,7,8,2,4,5,1/E:(24,25)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,22.1,23.1,24.1,25.1,27.1,28.1/rA:45SOO1O1O1O1O1O1NN2NN2C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;s7s8;s10;s9;s13;s1;s11;;s10s16;s15s16;s15;s3s9s17;s18s20;s13;s14;s6s17;s14;s12s25;s23;s24s28;s17;s17;s19;s9;s20;s22;s23;s24;s27;s27;s26;s26;s26;s28;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30720.inp" -scrdir="/scratch/" chk=000083011.chk nprocshared=8 mem=31GB #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 000083011 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 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 6 7 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 17 17 18 19 20 20 22 23 23 24 24 25 26 26 26 27 27 28 28 29 2 4 5 15 45 21 25 11 11 13 21 33 12 18 16 27 14 23 24 26 19 20 18 19 21 25 30 31 22 32 22 34 35 28 36 29 37 27 40 41 42 38 39 29 43 44 1.635 1.4557 1.4547 1.7461 0.9862 1.2282 1.2304 1.2534 1.2535 1.4157 1.3887 1.0165 1.2501 1.405 1.4226 1.4602 1.3856 1.3861 1.3949 1.4944 1.3949 1.395 1.3933 1.3949 1.5167 1.5159 1.0967 1.0952 1.3931 1.0869 1.3948 1.0864 1.0869 1.3948 1.0849 1.395 1.0867 1.5129 1.0951 1.0942 1.0956 1.096 1.0955 1.3947 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 13 13 21 12 7 7 8 10 9 9 14 13 13 24 1 1 19 11 11 18 21 21 21 25 25 30 10 10 16 15 15 16 15 15 22 3 3 9 18 18 20 13 13 28 14 14 29 6 6 17 14 14 14 40 40 41 12 12 12 25 25 38 23 23 29 24 24 28 1 1 1 1 1 1 2 9 9 9 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 4 5 15 5 15 15 45 21 33 33 18 8 16 16 27 14 23 23 24 26 26 19 20 20 18 19 19 25 30 31 30 31 31 16 22 22 16 32 32 22 34 34 9 17 17 20 35 35 28 36 36 29 37 37 17 27 27 40 41 42 41 42 42 25 38 39 38 39 39 29 43 43 28 44 44 106.9551 108.081 105.2282 120.6534 107.9904 106.9481 115.3978 127.4555 115.1798 116.2584 109.7998 122.2484 118.8771 118.8745 111.7628 120.2034 118.4707 121.3258 119.3367 121.8216 118.8417 119.9941 120.0102 119.9956 121.1121 119.0038 119.884 113.9183 107.6287 112.2137 108.2151 108.6125 105.8674 120.9782 118.7874 120.2345 119.9971 119.0539 120.9458 120.0053 121.3191 118.6737 127.6421 120.226 112.1133 119.8835 120.6868 119.4296 119.3313 122.7498 117.8801 119.9956 120.9808 119.0235 121.8259 122.5857 115.5866 110.5701 110.7243 111.7459 109.4008 107.0218 107.2423 108.3794 110.7239 111.7962 108.5067 108.6986 108.6614 120.0046 120.026 119.9665 120.006 120.0088 119.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 15 2 2 4 4 5 5 21 21 33 33 13 13 33 33 18 12 12 7 7 8 8 10 10 10 9 9 23 23 9 9 14 14 13 13 26 26 13 13 13 24 24 24 1 1 20 20 1 1 19 19 11 11 19 19 11 11 18 18 25 25 30 30 31 31 21 21 30 30 31 31 10 10 16 16 15 15 34 34 13 13 36 36 14 14 37 37 6 6 6 17 17 17 23 23 43 43 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 28 28 28 28 2 2 2 15 15 15 15 15 15 13 13 13 13 21 21 21 21 12 18 18 16 16 16 16 27 27 27 14 14 14 14 23 23 23 23 24 24 24 24 26 26 26 26 26 26 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 22 22 22 22 22 22 22 22 28 28 28 28 29 29 29 29 27 27 27 27 27 27 29 29 29 29 45 45 45 19 20 19 20 19 20 14 23 14 23 3 17 3 17 27 16 22 18 19 18 19 25 38 39 24 26 24 26 28 36 28 36 29 37 29 37 40 41 42 40 41 42 16 32 16 32 22 34 22 34 10 22 10 22 15 32 15 32 3 9 3 9 3 9 6 27 6 27 6 27 20 35 20 35 18 35 18 35 29 43 29 43 28 44 28 44 12 38 39 12 38 39 24 44 24 44 -53.582 175.1001 61.1034 -89.987 89.994 23.9775 -156.0415 155.2278 -24.7912 149.9864 -29.9984 -17.4384 162.5767 -1.59 179.9976 165.7184 -12.694 179.9472 89.9341 -90.0071 -179.9039 0.0013 0.0797 179.9849 -179.3858 -60.4831 60.8324 -179.9933 0.0149 -0.0089 179.9993 179.9971 -2.3193 0.0125 177.6961 0.0005 -179.8969 179.9926 0.0952 -57.7607 63.6607 -176.8595 122.2474 -116.3312 3.1486 179.975 0.612 -0.006 -179.369 -179.9732 -0.4814 0.0078 179.4997 -0.0311 179.9093 -179.9355 0.0049 -179.9067 -0.556 -0.0003 179.3504 63.8634 -117.5915 -56.1192 122.4259 -172.201 6.3442 -94.3582 86.116 25.2935 -154.2322 139.7843 -39.7415 179.9385 0.0409 -0.0031 -179.9008 -0.0032 179.8957 -179.5085 0.3905 -0.0077 179.3684 -177.8038 1.5723 0.0041 -179.7873 179.9034 0.112 120.2107 -0.0833 -118.0861 -60.2675 179.4385 61.4357 -0.0004 179.791 -179.3769 0.4145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 270 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 18810 LenP2D= 57719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.04D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00290 0.00369 0.00576 0.00807 0.01171 0.01360 0.01544 0.01634 0.01693 0.01777 0.01829 0.01932 0.02091 0.02132 0.02142 0.02154 0.02160 0.02162 0.02162 0.02170 0.02178 0.02193 0.02241 0.02312 0.02382 0.02503 0.02745 0.03214 0.04101 0.04640 0.06103 0.06656 0.06990 0.07285 0.07716 0.08637 0.09388 0.09863 0.10816 0.11069 0.11201 0.12757 0.13532 0.14589 0.15593 0.15851 0.15905 0.15971 0.15985 0.15997 0.16007 0.16013 0.16031 0.16056 0.16181 0.16681 0.16822 0.18651 0.21421 0.21906 0.22173 0.22503 0.22741 0.22876 0.23626 0.24022 0.24562 0.24693 0.24799 0.25010 0.25043 0.25239 0.25371 0.25997 0.26573 0.26892 0.27822 0.29641 0.30216 0.30863 0.31407 0.33092 0.33428 0.34051 0.34139 0.34148 0.34204 0.34256 0.34268 0.34573 0.35032 0.35145 0.35210 0.35222 0.35252 0.35274 0.35395 0.35675 0.36230 0.36734 0.41390 0.42140 0.42591 0.42897 0.43160 0.43655 0.44850 0.45196 0.45913 0.46498 0.46559 0.46632 0.46966 0.47557 0.47798 0.49812 0.50092 0.53897 0.64605 0.67527 0.79526 0.80692 0.86994 0.91406 0.91864 0.93622 1.37222 5.42656 RFO step: Lambda=-2.33291050D-07. 1 2 3 0.00138794 0.00000367 0.00000000 0.00000136 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.48193 3.05995 3.03685 3.57156 1.91563 2.38550 2.35732 2.42628 2.45184 2.69853 2.63743 1.93837 2.45858 2.71730 2.79490 2.77491 2.70948 2.68607 2.67308 2.87150 2.64325 2.66049 2.68584 2.66077 2.92644 2.88854 2.08652 2.09129 2.68287 2.06933 2.65678 2.06734 2.06694 2.66427 2.06236 2.67813 2.07136 2.96348 2.09204 2.09196 2.08236 2.08096 2.09935 2.67676 2.06949 2.07145 1.95159 1.80488 1.71755 2.13813 1.86299 1.94354 1.91490 2.23821 2.02380 2.01879 1.97021 2.16915 2.05608 2.05729 1.97078 2.05546 2.12507 2.10258 2.06236 2.12394 2.09591 2.05289 2.06914 2.15974 2.10993 2.04290 2.12826 1.95633 1.88950 1.93784 1.86997 1.90563 1.90262 2.06610 2.14482 2.07135 2.03875 2.12331 2.11987 2.06101 2.10574 2.11598 2.18137 2.12008 1.98110 2.10460 2.06028 2.11757 2.09307 2.08033 2.10957 2.12511 2.07084 2.08694 2.14606 2.07705 2.05768 1.94117 1.98141 1.92947 1.86448 1.87657 1.86571 1.95227 1.90205 1.96275 1.86219 1.84958 1.93229 2.10318 2.08353 2.09647 2.07953 2.09634 2.10426 -0.89171 3.05844 1.06114 -2.17528 0.91133 -0.15246 2.93414 2.22238 -0.97420 2.89712 -0.25790 -0.32253 2.80563 -0.04804 3.13151 -3.11177 0.06778 -3.08523 2.69609 -0.49221 2.41032 -0.79952 -0.76887 2.30447 1.70364 -2.52479 -0.37538 3.09388 -0.09524 -0.03447 3.05960 -3.10571 0.05788 0.02209 -3.09750 0.01938 3.13454 -3.07548 0.03968 -1.02457 1.07878 -3.10796 2.06860 -2.11123 -0.01479 3.01779 -0.07063 -0.06571 3.12905 -3.03602 0.07354 0.04698 -3.12665 -0.07648 3.10981 3.13675 0.03985 -3.05191 0.03662 0.02066 3.10920 0.68799 -2.49006 -1.37080 1.73433 2.82447 -0.35358 -1.96136 1.25537 0.10901 -2.95745 2.16714 -0.89931 3.12888 0.02792 -0.05956 3.12268 0.01822 3.11782 -3.09114 0.00846 0.00631 -3.13227 3.12552 -0.01305 0.00821 3.06637 -3.10671 -0.04855 2.65805 0.57957 -1.48043 -0.55563 -2.63410 1.58908 -0.02135 -3.07912 3.11721 0.05943 -0.00014 0.00006 0.00003 0.00001 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00015 -0.00007 -0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00006 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00010 0.00001 0.00001 -0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00004 -0.00005 0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00009 -0.00003 0.00013 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 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0.00031 -0.00006 0.00024 0.00009 0.00018 -0.00013 -0.00004 -0.00027 -0.00026 -0.00005 -0.00003 -0.00016 0.00022 0.00040 -0.00020 -0.00003 -0.00039 -0.00022 -0.00088 -0.00071 -0.00056 0.00019 0.00021 0.00010 0.00012 0.00000 0.00003 0.00009 0.00012 -0.00015 -0.00023 -0.00017 -0.00025 0.00083 0.00081 0.00083 0.00085 0.00084 0.00085 0.00021 0.00003 -0.00010 -0.00028 -0.00005 -0.00014 0.00026 0.00018 0.00058 0.00041 0.00040 0.00023 -0.00032 -0.00014 -0.00015 0.00003 -0.00076 -0.00078 -0.00065 -0.00066 -0.00071 -0.00072 0.00031 -0.00025 0.00026 -0.00029 0.00040 -0.00016 -0.00024 -0.00032 -0.00006 -0.00014 -0.00017 -0.00009 -0.00009 -0.00001 -0.00024 0.00001 -0.00027 -0.00002 0.00001 0.00014 0.00009 0.00022 -0.00008 -0.00029 -0.00032 0.00046 0.00024 0.00021 0.00019 0.00006 -0.00006 -0.00019 -0.00038 0.00007 0.00006 0.00004 -0.00009 0.00003 -0.00001 -0.00001 0.00005 -0.00003 -0.00008 0.00000 0.00009 -0.00025 -0.00003 -0.00007 -0.00003 -0.00005 0.00000 0.00001 0.00002 -0.00004 0.00009 -0.00006 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-0.00174 -0.00158 -0.00166 -0.00170 -0.00170 -0.00158 -0.00022 0.00015 -0.00007 0.00029 0.00011 0.00020 -0.00004 0.00005 0.00009 -0.00001 -0.00026 -0.00036 0.00195 0.00194 0.00191 0.00231 0.00231 0.00228 -0.00045 -0.00008 -0.00028 0.00010 0.00032 0.00023 0.00014 0.00005 0.00011 -0.00017 0.00020 -0.00007 0.00033 -0.00005 0.00024 -0.00014 -0.00054 -0.00072 -0.00040 -0.00059 -0.00058 -0.00077 0.00083 0.00118 0.00075 0.00110 0.00110 0.00144 -0.00036 -0.00021 -0.00008 0.00007 0.00005 -0.00011 0.00014 -0.00001 0.00014 -0.00003 0.00004 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00025 -0.00027 -0.00026 -0.00058 -0.00060 -0.00059 -0.00011 -0.00012 0.00005 0.00005 -0.00050 0.00003 0.00003 0.00003 -0.00016 0.00005 -0.00004 -0.00002 0.00004 -0.00006 -0.00015 0.00005 0.00009 -0.00034 -0.00010 -0.00017 -0.00005 -0.00008 0.00004 0.00001 -0.00002 -0.00002 0.00019 -0.00008 0.00031 -0.00002 -0.00001 -0.00011 0.00007 -0.00001 -0.00009 0.00002 0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00009 0.00006 -0.00004 -0.00001 0.00004 0.00025 -0.00017 -0.00001 -0.00008 -0.00014 0.00019 0.00006 -0.00004 -0.00005 0.00006 -0.00035 -0.00003 0.00005 -0.00002 0.00010 -0.00003 0.00000 0.00003 0.00001 -0.00004 0.00005 -0.00005 0.00001 0.00004 -0.00007 0.00003 0.00004 -0.00037 0.00011 -0.00028 -0.00008 0.00036 0.00028 -0.00011 0.00024 -0.00011 -0.00004 -0.00005 0.00008 0.00000 -0.00004 0.00003 -0.00006 0.00022 -0.00016 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00002 0.00008 -0.00002 -0.00003 0.00007 0.00015 -0.00004 -0.00007 -0.00008 -0.00002 0.00005 0.00019 0.00012 -0.00007 -0.00002 -0.00041 0.00019 -0.00001 0.00001 0.00000 0.00005 0.00008 -0.00012 0.00166 0.00172 0.00157 0.00085 0.00098 0.00107 0.00120 0.00099 0.00112 0.00009 0.00003 -0.00036 -0.00042 -0.00018 0.00003 0.00027 0.00048 0.00022 0.00131 0.00176 -0.00184 -0.00176 -0.00197 -0.00189 -0.00258 -0.00242 -0.00213 -0.00003 0.00036 0.00003 0.00041 0.00011 0.00023 0.00005 0.00017 -0.00006 -0.00024 -0.00043 -0.00061 0.00277 0.00275 0.00274 0.00317 0.00315 0.00313 -0.00024 -0.00005 -0.00038 -0.00019 0.00026 0.00009 0.00040 0.00023 0.00069 0.00024 0.00060 0.00016 0.00001 -0.00019 0.00009 -0.00011 -0.00129 -0.00150 -0.00105 -0.00125 -0.00129 -0.00150 0.00115 0.00093 0.00102 0.00080 0.00149 0.00128 -0.00060 -0.00053 -0.00014 -0.00007 -0.00012 -0.00020 0.00005 -0.00002 -0.00010 -0.00002 -0.00022 -0.00014 0.00001 0.00013 0.00019 0.00032 -0.00033 -0.00057 -0.00058 -0.00012 -0.00036 -0.00037 0.00007 -0.00006 -0.00001 -0.00015 3.48143 3.05998 3.03688 3.57159 1.91546 2.38555 2.35728 2.42626 2.45188 2.69847 2.63728 1.93842 2.45867 2.71696 2.79480 2.77474 2.70943 2.68599 2.67313 2.87151 2.64323 2.66046 2.68603 2.66068 2.92675 2.88853 2.08651 2.09119 2.68294 2.06933 2.65669 2.06736 2.06694 2.66426 2.06240 2.67810 2.07136 2.96347 2.09203 2.09201 2.08236 2.08087 2.09941 2.67672 2.06948 2.07148 1.95183 1.80471 1.71754 2.13805 1.86285 1.94373 1.91496 2.23817 2.02375 2.01885 1.96986 2.16911 2.05612 2.05728 1.97088 2.05543 2.12507 2.10261 2.06236 2.12390 2.09596 2.05284 2.06915 2.15978 2.10985 2.04294 2.12830 1.95597 1.88961 1.93757 1.86989 1.90599 1.90290 2.06599 2.14505 2.07124 2.03871 2.12325 2.11995 2.06101 2.10571 2.11601 2.18131 2.12030 1.98094 2.10464 2.06022 2.11759 2.09306 2.08033 2.10958 2.12504 2.07082 2.08702 2.14604 2.07702 2.05775 1.94133 1.98137 1.92940 1.86440 1.87655 1.86576 1.95245 1.90217 1.96268 1.86218 1.84917 1.93249 2.10316 2.08355 2.09647 2.07959 2.09642 2.10413 -0.89005 3.06016 1.06271 -2.17443 0.91231 -0.15140 2.93534 2.22337 -0.97308 2.89721 -0.25787 -0.32289 2.80522 -0.04822 3.13153 -3.11149 0.06826 -3.08501 2.69739 -0.49045 2.40848 -0.80128 -0.77084 2.30259 1.70105 -2.52720 -0.37752 3.09385 -0.09488 -0.03444 3.06001 -3.10561 0.05811 0.02214 -3.09733 0.01932 3.13430 -3.07591 0.03907 -1.02180 1.08154 -3.10522 2.07176 -2.10809 -0.01166 3.01755 -0.07068 -0.06609 3.12886 -3.03576 0.07363 0.04738 -3.12642 -0.07579 3.11006 3.13735 0.04002 -3.05190 0.03644 0.02075 3.10909 0.68670 -2.49156 -1.37184 1.73308 2.82318 -0.35508 -1.96021 1.25630 0.11003 -2.95664 2.16863 -0.89803 3.12828 0.02740 -0.05970 3.12261 0.01810 3.11763 -3.09109 0.00844 0.00621 -3.13229 3.12530 -0.01320 0.00822 3.06651 -3.10652 -0.04823 2.65772 0.57900 -1.48101 -0.55575 -2.63446 1.58871 -0.02128 -3.07919 3.11720 0.05929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000026 0.006684 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.155923e-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 3 6 7 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 17 17 18 19 20 20 22 23 23 24 24 25 26 26 26 27 27 28 28 29 2 4 5 15 45 21 25 11 11 13 21 33 12 18 16 27 14 23 24 26 19 20 18 19 21 25 30 31 22 32 22 34 35 28 36 29 37 27 40 41 42 38 39 29 43 44 1.8426 1.6193 1.607 1.89 1.0137 1.2624 1.2474 1.2839 1.2975 1.428 1.3957 1.0257 1.301 1.4379 1.479 1.4684 1.4338 1.4214 1.4145 1.5195 1.3987 1.4079 1.4213 1.408 1.5486 1.5286 1.1041 1.1067 1.4197 1.095 1.4059 1.094 1.0938 1.4099 1.0914 1.4172 1.0961 1.5682 1.1071 1.107 1.1019 1.1012 1.1109 1.4165 1.0951 1.0962 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 4 4 5 1 13 13 21 12 7 7 8 10 9 9 14 13 13 24 1 1 19 11 11 18 21 21 21 25 25 30 10 10 16 15 15 16 15 15 22 3 3 9 18 18 20 13 13 28 14 14 29 6 6 17 14 14 14 40 40 41 12 12 12 25 25 38 23 23 29 24 24 28 1 1 1 1 1 1 2 9 9 9 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 4 5 15 5 15 15 45 21 33 33 18 8 16 16 27 14 23 23 24 26 26 19 20 20 18 19 19 25 30 31 30 31 31 16 22 22 16 32 32 22 34 34 9 17 17 20 35 35 28 36 36 29 37 37 17 27 27 40 41 42 41 42 42 25 38 39 38 39 39 29 43 43 28 44 44 111.8176 103.412 98.4083 122.5061 106.7414 111.3565 109.7155 128.2399 115.9551 115.6682 112.8848 124.2829 117.8046 117.8742 112.9173 117.7693 121.7575 120.4687 118.1643 121.6928 120.0869 117.6219 118.553 123.744 120.8899 117.0497 121.9401 112.0897 108.2601 111.0302 107.1414 109.1847 109.0123 118.3789 122.8888 118.6796 116.8118 121.6566 121.4595 118.0872 120.6502 121.2365 124.9836 121.4717 113.5084 120.5847 118.0456 121.3276 119.924 119.1941 120.8697 121.7597 118.6502 119.573 122.96 119.0064 117.8964 111.2211 113.5264 110.5504 106.8269 107.5194 106.8975 111.8567 108.9794 112.4573 106.6959 105.973 110.7123 120.5032 119.3777 120.1189 119.1486 120.1115 120.565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 4 5 15 2 2 4 4 5 5 21 21 33 33 13 13 33 33 18 12 12 7 7 8 8 10 10 10 9 9 23 23 9 9 14 14 13 13 26 26 13 13 13 24 24 24 1 1 20 20 1 1 19 19 11 11 19 19 11 11 18 18 25 25 30 30 31 31 21 21 30 30 31 31 10 10 16 16 15 15 34 34 13 13 36 36 14 14 37 37 6 6 6 17 17 17 23 23 43 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 28 28 28 2 2 2 15 15 15 15 15 15 13 13 13 13 21 21 21 21 12 18 18 16 16 16 16 27 27 27 14 14 14 14 23 23 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 404.26949999999977 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5.405035 2.952653 2.208481 4.530990 3.311207 4.629063 4.187084 3.548286 5.258082 4.205818 5.103974 4.309627 3.307330 5.954110 1.107017 6.209344 4.952687 4.559452 5.046205 4.014090 3.422529 2.197591 6.184020 5.949073 5.072289 3.508498 7.217364 6.372901 1.777809 0.000000 5.688027 5.715520 6.209465 4.925640 7.290363 8.453654 4.909319 4.326854 3.985062 6.276675 4.475454 6.925565 3.484635 2.167669 5.267459 4.735741 6.013509 5.636365 4.530683 6.133573 5.343081 6.291072 4.644304 2.622568 7.422233 1.101937 7.792573 4.856155 4.037751 6.270128 5.567778 4.178160 3.581541 6.893847 7.149651 5.606797 2.337969 8.749455 8.058795 1.781656 1.774510 0.000000 5.283460 3.719125 4.702226 6.072601 6.230840 8.214879 8.152225 7.164522 4.653454 6.583174 7.137458 6.298020 3.440155 3.946907 5.076512 6.104632 6.669298 5.760116 5.824136 4.686843 5.132596 5.075628 2.168383 3.439394 7.365051 5.463952 7.436931 1.095125 2.182316 7.189458 7.056143 6.420787 5.483759 4.487752 5.203581 2.507152 4.345853 7.754974 8.334316 5.920697 6.034963 5.929608 0.000000 4.589522 3.119348 6.345352 4.767250 5.783725 9.756811 7.846207 7.293621 5.360213 7.552707 7.107976 7.670701 3.932843 3.460263 5.040226 6.275215 7.764856 6.501619 5.584881 5.335854 6.342284 6.082654 3.447988 2.183751 8.778844 4.723361 8.889539 2.187948 1.096162 8.224546 7.864771 5.754230 5.860802 5.311820 6.611225 4.356379 2.508531 9.440228 9.604483 5.366448 5.459053 4.705987 2.524051 0.000000 2.383870 1.013705 6.300351 3.021937 3.587081 9.364472 6.453297 6.348655 5.142941 6.278825 5.819111 6.585762 3.906733 3.584041 2.953202 4.723046 7.429358 4.994388 3.793092 3.362657 6.143888 4.411515 3.549940 2.727591 8.248821 4.765187 7.973594 2.714038 2.172079 8.149261 7.349512 4.079472 5.497252 3.333116 5.088377 4.362001 3.134675 8.524365 8.574032 5.692212 5.057684 4.866733 3.111903 2.285249 0.000000 0.2461077 0.1181225 0.1056573 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= 308 309 309 309 309 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 18951 LenP2D= 58601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.50D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 310 311 312 313 313 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1797.87346013971 -1797.91704888923 -0.043588749521 -1793.31269984089 4.604349048342 -1798.33136454036 -5.018664699463 -1798.41346608547 -0.082101545115 -1798.45033371729 -0.036867631820 -1798.76721502805 -0.316881310758 -1798.81980516588 -0.052590137826 -1798.83236661771 -0.012561451838 -1798.83665724396 -0.004290626248 -1798.83697052605 -0.000313282091 -1798.83699393324 -0.000023407189 -1798.83700119135 -0.000007258112 -1798.83692615444 0.000075036910 -1798.83690694353 0.000019210908 -1798.83693005525 -0.000023111716 -1798.83692992667 0.000000128583 -1798.83692971873 0.000000207940 -1798.83693062879 -0.000000910064 -1798.83693065182 -0.000000023029 -1798.83693065291 -0.000000001087 -1798.83693065301 -0.000000000099 -1798.83693065303 -0.000000000021 -1798.83693065 23 1.794734728369e+03 -1.038420642732e+04 3.707826537428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908560. IVT= 349960 IEndB= 349960 NGot= 4160749568 MDV= 2668973189 LenX= 2668973189 LenY= 2668863848 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01966273e+00 -9.76954210e-02 -1.12092856e+00 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 16 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.071323221 -0.003215211 0.002336296 -0.012593897 -0.061373457 0.055814757 0.006536200 -0.010922008 0.042551251 0.065240164 -0.046368206 -0.148379477 0.075366918 0.099802181 0.100555999 -0.020322367 0.013121316 0.023196491 0.026708888 -0.033508078 -0.027953123 -0.049718808 0.019505055 -0.010099210 0.001109155 -0.008400192 -0.007961431 0.022925932 0.024658904 -0.012776161 0.007137740 -0.001786442 0.002350892 -0.037602033 -0.021445498 0.017380436 -0.020670513 0.019285268 0.012279441 0.006008530 -0.016842624 -0.024699501 -0.050845966 0.011592613 -0.010413636 0.021680373 0.001692205 0.013689776 -0.015078148 -0.000281394 -0.013176051 0.006384735 0.010090632 0.000802082 0.013131187 -0.009041214 -0.001385144 -0.000941516 0.007476449 0.011961060 -0.000990646 0.010027644 -0.033002111 0.007766825 0.004216796 0.007024141 0.013246025 0.004657762 0.023000815 0.007469686 -0.003590685 0.001535232 0.009398800 -0.013512630 -0.012657783 -0.004103115 -0.001400688 -0.003757377 -0.017045495 0.005724779 0.009142971 0.005093072 0.002193959 0.008735594 0.013623780 -0.008691182 0.002697971 -0.004142401 -0.000989101 0.005608714 0.003889392 0.000288267 -0.007358421 -0.000033629 -0.002351039 -0.007228920 -0.001109206 0.004515128 -0.004044159 0.005767085 0.000239869 0.003773394 -0.003969580 0.002737926 0.001244708 -0.006872931 0.002725278 0.000527664 -0.000172263 -0.002654297 -0.005829386 0.000175507 0.006975896 0.000592512 0.002666672 0.001871449 -0.008995410 -0.008669784 -0.000064895 -0.002370950 -0.001540615 0.006988031 -0.007916874 0.002460730 -0.001874687 -0.001835064 0.001802570 0.000301214 0.006250439 0.004813457 -0.005119271 0.001579119 -0.002657291 -0.007255821 -0.002791568 0.148379477 0.025715981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1798.94521476573 -1798.94524219487 -0.000027429146 -1798.94522968495 0.000012509925 -1798.94524279544 -0.000013110493 -1798.94524310409 -0.000000308645 -1798.94524323919 -0.000000135103 -1798.94524325406 -0.000000014870 -1798.94524325587 -0.000000001812 -1798.94524325635 -0.000000000484 -1798.94524325646 -0.000000000106 -1798.94524325650 -0.000000000042 -1798.94524326 11 1.791643648793e+03 -1.041484193168e+04 3.725349797982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908560. IVT= 349960 IEndB= 349960 NGot= 4160749568 MDV= 2668973189 LenX= 2668973189 LenY= 2668863848 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 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43 44 45 S O O O O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.039598 -0.551216 -0.221297 -0.503494 -0.474990 -0.146530 -0.149318 -0.216238 -0.484909 -0.066154 0.009010 -0.032831 0.332781 0.271374 -0.129325 0.330718 -0.666363 0.121584 -0.361604 -0.178039 0.214482 -0.246521 -0.335086 -0.384825 0.228013 -0.837615 -0.528280 -0.229678 -0.365166 0.285642 0.271234 0.329843 0.353691 0.295658 0.294512 0.307462 0.247565 0.273712 0.255865 0.249169 0.230123 0.248467 0.241233 0.284302 0.393441 0.00000 -9.64141047e-01 -1.17476265e-02 -2.30438075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4506 -0.0299 -0.5857 2.5198 -229.2476 -163.0103 -186.6032 -3.4184 12.9496 8.5260 -36.2939 29.9434 6.3505 -3.4184 12.9496 8.5260 -164.9832 48.5969 110.3881 -22.9310 -8.4740 -49.3324 -5.7154 -4.4934 23.5062 -15.1329 -10436.8794 -3383.4782 -2489.1222 764.8451 370.5225 421.6208 280.4937 167.9163 287.9266 -1923.7917 -1929.2861 -923.7962 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AuxInfo=1/0/N:26,29,28,24,23,20,22,17,19,27,14,25,15,13,18,16,21,12,9,10,11,6,3,7,8,2,4,5,1/E:(24,25)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,22.1,23.1,24.1,25.1,27.1,28.1/rA:45SOO1O1O1O1O1O1NN2NN2C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;s7s8;s10;s9;s13;s1;s11;;s10s16;s15s16;s15;s3s9s17;s18s20;s13;s14;s6s17;s14;s12s25;s23;s24s28;s17;s17;s19;s9;s20;s22;s23;s24;s27;s27;s26;s26;s26;s28;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000083011 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H16N4O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.26949999999977 0 1 AuxInfo=1/0/N:26,29,28,24,23,20,22,17,19,27,14,25,15,13,18,16,21,12,9,10,11,6,3,7,8,2,4,5,1/E:(24,25)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,22.1,23.1,24.1,25.1,27.1,28.1/rA:45SOO1O1O1O1O1O1NN2NN2C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;s7s8;s10;s9;s13;s1;s11;;s10s16;s15s16;s15;s3s9s17;s18s20;s13;s14;s6s17;s14;s12s25;s23;s24s28;s17;s17;s19;s9;s20;s22;s23;s24;s27;s27;s26;s26;s26;s28;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1491.inp" -scrdir="/scratch/" chk=000083011-Freq.chk nprocshared=8 mem=31GB #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 000083011 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 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000264 0.000082 0.057667 0.017716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.971070e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3098.9032788356 330 772 330 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 404.26949999999977 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4.342624 6.805726 6.062734 3.980443 4.675484 6.141185 8.352350 2.159666 7.686033 1.101195 7.414388 8.433107 4.273588 3.871811 7.752486 5.253753 6.593241 4.068015 5.439807 9.306535 0.000000 8.543418 8.889752 4.584252 9.147286 9.309832 2.874909 5.661623 4.196683 4.778468 2.440896 4.733755 2.153304 5.976050 6.965327 6.659002 4.797113 3.117988 3.869483 6.164293 6.084138 4.048303 4.705508 6.471416 8.181068 2.156912 7.042318 1.110928 7.778165 8.552891 3.939777 2.969664 6.964564 4.649458 6.853812 4.481009 6.036539 9.004652 1.819925 0.000000 6.729513 6.595958 5.008076 6.284220 8.304695 7.018258 5.183972 3.814307 2.910097 5.696959 4.455742 6.146245 2.897070 2.179990 5.889744 4.856055 4.612712 5.432629 5.133374 6.434262 4.084011 6.224490 4.216362 3.268470 6.108884 1.107058 6.761211 4.853563 4.486777 4.675252 4.289070 5.084630 2.498899 7.237832 6.902837 4.963795 3.490165 7.713041 7.067854 0.000000 5.506313 5.797886 5.264470 5.030478 7.033021 7.047169 3.481540 2.555470 2.906274 4.649363 2.840903 5.405035 2.952653 2.208481 4.530990 3.311207 4.629063 4.187084 3.548286 5.258082 4.205817 5.103974 4.309627 3.307330 5.954109 1.107018 6.209344 4.952687 4.559452 5.046204 4.014089 3.422529 2.197590 6.184020 5.949072 5.072288 3.508498 7.217363 6.372900 1.777809 0.000000 5.688026 5.715519 6.209465 4.925639 7.290362 8.453654 4.909318 4.326853 3.985061 6.276675 4.475454 6.925564 3.484634 2.167668 5.267458 4.735741 6.013510 5.636365 4.530682 6.133573 5.343081 6.291072 4.644303 2.622567 7.422232 1.101937 7.792572 4.856154 4.037750 6.270128 5.567777 4.178159 3.581541 6.893846 7.149650 5.606796 2.337969 8.749454 8.058795 1.781656 1.774510 0.000000 5.283460 3.719125 4.702225 6.072601 6.230840 8.214879 8.152224 7.164522 4.653454 6.583174 7.137458 6.298020 3.440154 3.946907 5.076513 6.104632 6.669298 5.760117 5.824136 4.686844 5.132596 5.075628 2.168382 3.439394 7.365051 5.463951 7.436931 1.095125 2.182316 7.189458 7.056142 6.420787 5.483759 4.487753 5.203582 2.507152 4.345852 7.754974 8.334316 5.920697 6.034962 5.929607 0.000000 4.589522 3.119347 6.345352 4.767250 5.783725 9.756811 7.846207 7.293621 5.360212 7.552707 7.107976 7.670701 3.932843 3.460264 5.040226 6.275215 7.764856 6.501619 5.584881 5.335854 6.342284 6.082654 3.447988 2.183751 8.778844 4.723362 8.889538 2.187947 1.096162 8.224546 7.864771 5.754230 5.860803 5.311820 6.611225 4.356378 2.508531 9.440228 9.604483 5.366448 5.459053 4.705987 2.524050 0.000000 2.383870 1.013705 6.300350 3.021937 3.587081 9.364471 6.453298 6.348655 5.142941 6.278825 5.819111 6.585762 3.906733 3.584041 2.953203 4.723047 7.429358 4.994388 3.793093 3.362657 6.143888 4.411515 3.549939 2.727591 8.248821 4.765188 7.973593 2.714037 2.172078 8.149261 7.349511 4.079472 5.497252 3.333116 5.088377 4.362001 3.134675 8.524365 8.574031 5.692212 5.057685 4.866732 3.111903 2.285248 0.000000 C17H16N4O7S 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 0 404.26949999999977 AuxInfo=1/0/N:26,29,28,24,23,20,22,17,19,27,14,25,15,13,18,16,21,12,9,10,11,6,3,7,8,2,4,5,1/E:(24,25)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,22.1,23.1,24.1,25.1,27.1,28.1/rA:45SOO1O1O1O1O1O1NN2NN2C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;s7s8;s10;s9;s13;s1;s11;;s10s16;s15s16;s15;s3s9s17;s18s20;s13;s14;s6s17;s14;s12s25;s23;s24s28;s17;s17;s19;s9;s20;s22;s23;s24;s27;s27;s26;s26;s26;s28;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2461077 0.1181225 0.1056573 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= 22155 NPrTT= 114182 LenC2= 18951 LenP2D= 58601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.50D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 306 309 311 312 313 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1797.92047010839 -1797.93932563707 -0.018855528676 -1792.54057838539 5.398747251679 -1796.39011555122 -3.849537165838 -1789.41765617756 6.972459373667 -1798.60627265317 -9.188616475617 -1795.73343123648 2.872841416699 -1798.63354871752 -2.900117481046 -1796.14427694731 2.489271770212 -1798.74007620168 -2.595799254368 -1798.82193921601 -0.081863014329 -1798.91409135748 -0.092152141468 -1798.93522266703 -0.021131309552 -1798.94400048644 -0.008777819415 -1798.94491219440 -0.000911707955 -1798.94500029192 -0.000088097523 -1798.94501393492 -0.000013643003 -1798.94501695891 -0.000003023990 -1798.94530887961 -0.000291920695 -1798.94530401878 0.000004860824 -1798.94531046194 -0.000006443159 -1798.94531003928 0.000000422665 -1798.94531089392 -0.000000854638 -1798.94531098126 -0.000000087344 -1798.94531100219 -0.000000020931 -1798.94531100316 -0.000000000971 -1798.94531100362 -0.000000000461 -1798.94531100371 -0.000000000085 -1798.94531100383 -0.000000000122 -1798.94531100 29 1.791643277695e+03 -1.041484147581e+04 3.725349608273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1509909100. IVT= 350500 IEndB= 350500 NGot= 4160749568 MDV= 2668972649 LenX= 2668972649 LenY= 2668863308 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1509572105. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.42D+03 1.48D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 6.77D+02 9.16D+00. 135 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.60D+00 1.70D-01. 135 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 2.28D-03 5.17D-03. 120 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 6.92D-07 8.22D-05. 29 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 9.23D-11 6.23D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 1.90D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 692 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.358 2.372 201.853 9.053 -18.853 239.676 860.211 -52.294 410.973 50.131 -97.457 622.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6423.500S 2017-06-12T18:02:05.000+02:00 -88.34392 -18.84874 -18.84824 -18.81652 -18.80564 -18.80472 -18.80226 -18.76755 -14.25655 -14.09957 -14.09627 -14.06790 -10.04049 -10.03907 -10.02799 -10.01482 -10.00834 -9.99187 -9.98569 -9.98075 -9.97741 -9.96931 -9.94764 -9.94754 -9.93345 -9.93182 -9.93079 -9.92532 -9.92255 -7.93417 -5.95386 -5.95270 -5.95142 -1.15614 -1.02523 -1.00642 -1.00097 -0.99799 -0.98149 -0.93377 -0.92346 -0.89072 -0.87424 -0.80506 -0.80159 -0.78957 -0.74967 -0.73276 -0.72689 -0.69806 -0.69639 -0.67844 -0.65057 -0.63289 -0.61028 -0.60302 -0.57743 -0.56812 -0.54435 -0.54333 -0.52322 -0.52236 -0.51183 -0.50498 -0.50178 -0.49614 -0.48361 -0.47734 -0.46971 -0.45991 -0.45727 -0.44794 -0.44350 -0.43889 -0.43457 -0.43215 -0.42115 -0.41582 -0.40873 -0.40385 -0.39430 -0.39286 -0.38851 -0.38535 -0.38282 -0.37530 -0.37280 -0.37090 -0.36170 -0.34323 -0.33863 -0.33731 -0.32881 -0.31714 -0.31386 -0.30483 -0.30078 -0.29654 -0.29261 -0.29069 -0.28323 -0.27951 -0.27649 -0.26955 -0.24883 -0.24523 -0.23432 -0.23070 -0.22467 -0.18117 -0.16256 -0.13811 -0.10696 -0.10620 -0.09850 -0.08212 -0.06635 -0.06123 -0.03603 -0.03428 -0.00052 0.01518 0.03387 0.03862 0.05617 0.06588 0.06768 0.07277 0.07735 0.08390 0.08693 0.09638 0.09903 0.10725 0.11328 0.11790 0.11985 0.12161 0.12306 0.12589 0.13270 0.14281 0.14793 0.15054 0.15556 0.15736 0.16766 0.17455 0.17920 0.18380 0.18707 0.19342 0.19995 0.20243 0.20651 0.21509 0.22725 0.23495 0.24152 0.24839 0.25323 0.25636 0.26024 0.26697 0.27065 0.27454 0.28169 0.28796 0.29471 0.30106 0.30791 0.30968 0.31507 0.31729 0.32236 0.32673 0.32871 0.33752 0.34101 0.34953 0.35035 0.35593 0.35969 0.36391 0.36749 0.37740 0.38123 0.38357 0.39542 0.40089 0.40413 0.41289 0.41616 0.42930 0.43266 0.44191 0.45445 0.45870 0.46188 0.47163 0.47350 0.47927 0.48620 0.48911 0.49520 0.49864 0.50785 0.51211 0.52214 0.53710 0.54291 0.54560 0.55666 0.56253 0.56429 0.57168 0.57461 0.58637 0.59384 0.60046 0.60484 0.61293 0.61639 0.62309 0.63954 0.64711 0.66193 0.66603 0.66832 0.67998 0.68593 0.69447 0.69927 0.71164 0.72302 0.72869 0.74274 0.74439 0.75211 0.76454 0.76620 0.78624 0.79875 0.81130 0.81892 0.82517 0.84402 0.85829 0.86245 0.87484 0.87649 0.89317 0.89640 0.91351 0.91973 0.92178 0.93325 0.93740 0.94190 0.95906 0.97163 0.98332 0.99866 1.00218 1.01715 1.02462 1.03352 1.06747 1.07966 1.09290 1.09855 1.12378 1.15456 1.16801 1.18339 1.19090 1.19565 1.22366 1.23634 1.25650 1.27850 1.29648 1.32069 1.32827 1.36475 1.37747 1.38825 1.41415 1.42397 1.45219 1.48490 1.54160 1.57241 1.62339 1.63013 1.68372 1.73241 5.00202 5.03047 5.07157 7.29363 22.21076 22.29654 22.37637 22.46330 22.48537 22.53116 22.53577 22.55793 22.56342 22.61059 22.61537 22.62097 22.63884 22.64428 22.67647 22.71746 22.75881 31.29109 31.37825 31.49915 31.52092 41.36206 41.39700 41.41847 41.45229 41.49057 41.49294 41.54835 191.52459 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 S O O O O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.039621 -0.551213 -0.221279 -0.503483 -0.474979 -0.146533 -0.149306 -0.216188 -0.484817 -0.065966 0.009037 -0.032749 0.332907 0.271259 -0.129555 0.330681 -0.666409 0.121134 -0.361378 -0.178026 0.214306 -0.246518 -0.334904 -0.384704 0.228081 -0.837644 -0.528355 -0.229798 -0.365199 0.285665 0.271261 0.329827 0.353696 0.295630 0.294597 0.307381 0.247447 0.273738 0.255886 0.249192 0.230135 0.248470 0.241307 0.284293 0.393455 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O O O O N N N N C C C C C C C C C C C C C C C C C 1.039621 -0.157758 -0.221279 -0.503483 -0.474979 -0.146533 -0.149306 -0.216188 -0.131121 -0.065966 0.009037 -0.032749 0.332907 0.271259 -0.129555 0.330681 -0.109483 0.121134 -0.031551 0.117604 0.214306 0.048079 -0.027523 -0.137257 0.228081 -0.109847 0.001269 0.011509 -0.080906 0.00000 -9.30623748e-01 8.73348162e-02 3.29760179e-01 3.99358473e+02 2.37246501e+00 2.01853114e+02 9.05285725e+00 -1.88530207e+01 2.39675632e+02 -6.0088 -0.3772 -0.0005 0.0007 0.0013 4.6121 19.5644 29.5761 33.6417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4911 29.4963 33.6393 45.6086 49.7359 63.7956 66.1606 69.2685 88.3809 90.2838 96.2434 107.1001 117.4036 127.6330 134.1266 151.2817 156.4741 187.4472 189.8021 199.8573 217.0550 248.4904 265.1788 277.3897 285.1632 289.3390 308.1667 319.3051 337.6583 358.7329 375.9504 394.0888 411.0998 422.0387 435.9886 437.4509 452.4708 457.1511 482.0417 503.5882 526.4171 538.1765 546.4440 556.9413 588.6167 605.8606 614.7717 643.8824 669.0639 673.8435 678.9988 711.5511 725.8233 749.5831 772.1197 788.0832 794.0997 797.7449 820.0974 834.4712 842.4974 844.8981 884.2942 894.1614 910.4109 931.0710 952.4543 969.2035 972.1387 984.2569 986.3633 995.9180 1026.1613 1039.5868 1045.4918 1062.0396 1072.0059 1090.8242 1108.4879 1111.5934 1144.2178 1166.9356 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