Gaussian 09 GINC-KIMIK2076 CBGUSER 000202373 EM64L-G09RevD.01 7-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 319.6797999999998 0 1 AuxInfo=1/0/N:24,23,20,19,16,14,22,17,8,18,6,15,11,10,21,7,9,12,13,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:43ClO1NNCCC3CC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s5;s7s8;s3;s4s9;s2s4s11;s7;s9;s10;s12;s4;s14;s16s19;s1s15;s17s21;s18;s23;s5;s6;s6;s8;s8;s11;s11;s14;s15;s16;s17;s18;s18;s19;s20;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3421.inp" -scrdir="/scratch/" chk=000202373.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 000202373 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 23 23 24 24 21 13 5 6 11 12 13 18 7 9 25 8 26 27 10 14 10 28 29 12 15 16 13 30 31 17 19 32 21 33 20 34 22 35 23 36 37 20 38 39 22 40 24 41 42 43 1.7242 1.2151 1.5002 1.4989 1.4956 1.4377 1.4166 1.4922 1.5182 1.5227 1.1337 1.5355 1.1119 1.1113 1.4049 1.4048 1.5009 1.1148 1.1075 1.4164 1.3985 1.4047 1.5242 1.1139 1.121 1.4079 1.3948 1.0898 1.3958 1.0943 1.3948 1.0884 1.394 1.0902 1.5039 1.113 1.1246 1.3999 1.0883 1.0888 1.3968 1.0906 1.3306 1.092 1.0815 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 12 12 13 3 3 3 7 7 9 3 3 3 8 8 26 5 5 10 6 6 6 10 10 28 5 5 12 7 7 8 3 3 3 13 13 30 4 4 9 2 2 4 7 7 19 9 9 21 10 10 20 12 12 22 4 4 4 23 23 36 14 14 20 16 16 19 1 1 15 17 17 21 18 18 24 23 23 42 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 11 11 13 18 18 7 9 25 9 25 25 8 26 27 26 27 27 10 14 14 10 28 29 28 29 29 12 15 15 8 16 16 13 30 31 30 31 31 9 17 17 4 11 11 19 32 32 21 33 33 20 34 34 22 35 35 23 36 37 36 37 37 20 38 38 19 39 39 15 22 22 21 40 40 24 41 41 42 43 43 111.9303 112.9517 110.0631 122.5807 118.208 118.9155 111.8213 112.7635 104.6316 112.1725 106.3428 108.5614 107.7867 112.9182 108.8904 110.3299 109.6063 107.2765 122.2124 118.2149 119.5678 111.9885 109.358 109.6021 108.2281 111.2999 106.1716 119.5133 121.6041 118.882 120.5859 119.6805 119.7106 112.4552 114.0695 106.0946 109.6248 107.1585 106.9983 120.4202 119.009 120.5573 119.4354 123.4866 116.8474 120.4479 119.8166 119.7348 119.6032 120.3367 120.0552 120.3531 119.8391 119.8073 120.1043 120.1565 119.7379 111.8871 108.9992 108.2142 112.0235 109.0537 106.4497 119.9305 120.0279 120.0415 120.0183 120.015 119.9665 118.9997 118.9801 122.0201 118.7773 120.5847 120.6367 122.8329 115.1163 122.034 122.9869 124.2467 112.7659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 13 13 18 18 12 12 18 18 12 12 12 13 13 13 3 3 9 9 25 25 3 3 7 7 25 25 3 3 3 26 26 26 27 27 27 5 5 14 14 5 5 10 10 6 6 28 28 29 29 5 5 15 15 5 5 12 12 7 7 8 8 3 3 30 30 31 31 4 4 9 9 7 7 32 32 9 9 33 33 10 10 34 34 12 12 35 35 4 4 36 36 37 37 14 14 38 38 1 1 15 15 18 18 41 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 7 9 25 7 9 25 8 26 27 8 26 27 13 30 31 13 30 31 9 17 9 17 2 11 2 11 23 36 37 23 36 37 10 14 10 14 10 14 12 15 12 15 12 15 10 28 29 10 28 29 10 28 29 8 16 8 16 19 32 19 32 7 16 7 16 7 16 4 17 4 17 21 33 21 33 20 34 20 34 2 4 2 4 2 4 22 35 22 35 20 38 20 38 1 22 1 22 19 39 19 39 21 40 21 40 24 41 24 41 24 41 16 39 16 39 17 40 17 40 42 43 42 43 45.9202 -81.5882 160.6156 170.8175 43.3091 -74.4871 -66.8815 55.2437 174.2868 166.6363 -71.2385 47.8046 43.7495 -81.8866 160.5889 169.6552 44.0191 -73.5054 42.0568 -136.6155 -131.6233 49.7044 -177.1502 8.1743 -3.5128 -178.1884 62.4985 -61.9539 -177.3317 -111.4187 124.129 8.7512 -12.8378 166.3519 114.9872 -65.8231 -126.4765 52.7132 -73.8713 105.8554 158.8057 -21.4676 41.5881 -138.6852 52.8296 -67.1319 176.861 -70.8807 169.1578 53.1506 171.2029 51.2414 -64.7658 1.3955 179.6456 -177.7835 0.4665 -179.6842 0.6244 -0.4725 179.8362 -21.8154 159.9351 98.8043 -79.4452 -144.8921 36.8584 3.8673 -177.4812 -175.8669 2.7846 178.1977 -0.9979 -2.0739 178.7305 -0.1572 -179.912 178.1083 -1.6465 107.5612 -77.9996 -124.4221 50.0171 -8.6416 165.7976 177.1501 -2.4382 -1.5203 178.8914 0.1643 -179.9077 179.8558 -0.2162 -179.776 0.1174 -0.5781 179.3153 -0.1526 179.9892 179.6023 -0.2559 -0.4538 179.9697 179.1362 -0.4402 -148.8013 32.66 -26.0521 155.4092 91.5207 -87.0181 0.1497 -179.9921 -179.7783 0.0799 -178.9365 0.6398 1.1701 -179.2537 -178.1894 1.5293 0.2498 179.9686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88131 LenC2= 15458 LenP2D= 49151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.05D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00251 0.00578 0.00717 0.00854 0.00988 0.01196 0.01265 0.01331 0.01526 0.01626 0.01688 0.01741 0.01888 0.02063 0.02074 0.02080 0.02091 0.02094 0.02120 0.02121 0.02132 0.02136 0.02137 0.02145 0.02159 0.02721 0.02941 0.02996 0.03081 0.03513 0.04350 0.04921 0.05078 0.05429 0.05554 0.05965 0.06264 0.06275 0.06497 0.07748 0.08038 0.08800 0.09274 0.09732 0.09935 0.10313 0.11393 0.13009 0.13207 0.14839 0.15098 0.15719 0.15992 0.15998 0.15999 0.16000 0.16005 0.16009 0.16031 0.16169 0.18527 0.19153 0.20463 0.21028 0.21999 0.22149 0.22158 0.22570 0.22651 0.23620 0.24368 0.24650 0.24701 0.25005 0.25116 0.26572 0.27138 0.27559 0.28149 0.29488 0.29966 0.30029 0.30521 0.31001 0.31158 0.31526 0.31829 0.32082 0.32110 0.32221 0.32410 0.32412 0.32489 0.32814 0.32878 0.33136 0.34446 0.34580 0.34751 0.34800 0.34846 0.34965 0.34998 0.35046 0.35871 0.36144 0.38424 0.39125 0.40194 0.41429 0.41444 0.41865 0.44258 0.44439 0.45210 0.45755 0.45808 0.46191 0.46399 0.48649 0.59886 0.88628 RFO step: Lambda=-4.07104826D-08. 1 2 3 0.00118206 0.00000248 0.00000000 0.00000160 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 A76 A77 A78 A79 A80 A81 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 3.44952 2.39273 2.83127 2.80347 2.81316 2.72345 2.66191 2.82166 2.88553 2.91269 2.09490 2.90422 2.11367 2.08871 2.68179 2.67995 2.87401 2.09304 2.09186 2.69830 2.67394 2.68147 2.89900 2.11396 2.08358 2.67645 2.66295 2.07342 2.65581 2.06697 2.66406 2.07352 2.66392 2.06810 2.86214 2.08763 2.08954 2.67521 2.06997 2.07055 2.66067 2.06631 2.56162 2.07877 2.06998 2.07413 1.97984 1.97389 1.94635 2.12792 2.09210 2.06316 1.94863 1.94122 1.84709 1.98255 1.87442 1.86117 1.90773 1.95689 1.88026 1.92816 1.91872 1.87107 2.12998 2.06746 2.08574 1.95102 1.89154 1.92106 1.90252 1.92562 1.86984 2.06699 2.13895 2.07627 2.10550 2.07736 2.09997 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0.00004 -0.00005 -0.00007 -0.00009 -0.00006 -0.00009 -0.00011 -0.00003 -0.00006 -0.00008 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00025 -0.00014 -0.00011 -0.00001 0.00014 0.00020 0.00000 0.00005 0.00002 0.00002 0.00001 0.00001 0.00017 0.00013 0.00013 0.00009 0.00007 0.00003 0.00010 0.00010 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00007 0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 0.00002 -0.00007 -0.00004 -0.00012 0.00002 -0.00006 -0.00001 -0.00002 0.00000 -0.00001 -0.00008 -0.00008 -0.00003 -0.00003 0.00011 -0.00019 0.00020 -0.00010 0.00000 -0.00007 -0.00011 -0.00006 -0.00008 0.00011 0.00002 0.00012 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00005 0.00007 0.00019 0.00004 -0.00003 -0.00015 0.00018 0.00001 -0.00010 0.00008 -0.00001 -0.00002 0.00006 0.00006 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00001 -0.00003 0.00005 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00013 0.00001 0.00003 -0.00011 -0.00002 -0.00006 0.00006 -0.00007 0.00001 0.00012 -0.00005 -0.00007 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00004 -0.00011 -0.00015 0.00004 0.00008 0.00009 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00005 -0.00007 0.00002 0.00006 0.00005 -0.00011 -0.00018 -0.00009 -0.00016 0.00011 0.00019 0.00013 0.00009 0.00009 0.00005 -0.00027 -0.00028 -0.00032 -0.00030 -0.00026 -0.00022 0.00000 0.00003 0.00008 0.00022 0.00031 -0.00038 -0.00028 -0.00014 0.00000 0.00044 0.00058 0.00085 0.00085 0.00089 0.00028 0.00028 0.00031 0.00020 0.00019 0.00006 0.00005 0.00011 0.00010 0.00031 -0.00003 0.00039 0.00005 0.00038 0.00005 -0.00005 -0.00012 -0.00010 -0.00006 -0.00014 -0.00011 0.00000 -0.00007 -0.00004 -0.00013 -0.00004 -0.00012 -0.00004 0.00001 0.00003 0.00000 0.00002 0.00006 -0.00003 0.00012 0.00003 0.00011 0.00003 -0.00039 -0.00049 -0.00007 -0.00017 0.00039 0.00033 0.00006 0.00000 0.00004 0.00002 0.00012 0.00010 0.00034 0.00020 0.00037 0.00023 0.00024 0.00010 0.00005 0.00007 0.00014 0.00017 0.00003 0.00005 0.00001 0.00003 0.00007 0.00009 0.00013 0.00014 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00344 0.00338 0.00335 0.00329 0.00354 0.00349 -0.00002 -0.00003 -0.00005 -0.00006 -0.00010 -0.00011 -0.00011 -0.00013 -0.00024 -0.00019 -0.00018 -0.00013 3.44952 2.39266 2.83117 2.80341 2.81308 2.72355 2.66193 2.82178 2.88558 2.91270 2.09489 2.90423 2.11368 2.08871 2.68179 2.67997 2.87399 2.09305 2.09187 2.69829 2.67395 2.68148 2.89904 2.11398 2.08360 2.67644 2.66295 2.07341 2.65580 2.06697 2.66405 2.07352 2.66392 2.06809 2.86207 2.08759 2.08952 2.67521 2.06997 2.07055 2.66066 2.06630 2.56164 2.07877 2.06997 2.07418 1.97991 1.97408 1.94639 2.12788 2.09195 2.06334 1.94864 1.94112 1.84716 1.98254 1.87439 1.86123 1.90779 1.95689 1.88027 1.92813 1.91872 1.87103 2.12999 2.06746 2.08573 1.95100 1.89157 1.92104 1.90258 1.92561 1.86982 2.06705 2.13891 2.07625 2.10551 2.07737 2.09996 1.97909 1.95106 1.88951 1.88958 1.86000 1.89065 2.09544 2.09209 2.09565 2.12557 2.13474 2.02159 2.11357 2.07941 2.09020 2.09051 2.09040 2.10158 2.11649 2.07605 2.09065 2.10785 2.09582 2.07931 1.95784 1.92056 1.83524 1.92933 1.92647 1.89125 2.08615 2.09694 2.10009 2.08705 2.09739 2.09875 2.07958 2.07523 2.12834 2.06703 2.10896 2.10711 2.17282 2.01414 2.09599 2.12358 2.12265 2.03693 0.79099 -1.44345 2.82509 3.03013 0.79569 -1.21896 -1.14095 1.00325 3.05784 2.88891 -1.25008 0.80451 0.74369 -1.39833 2.80373 3.00009 0.85807 -1.22305 0.83909 -2.30320 -2.29820 0.84271 -3.12449 0.07036 0.01286 -3.07548 1.18963 -0.96596 -2.99921 -1.94781 2.17978 0.14654 -0.23071 2.91019 1.98138 -1.16090 -2.24820 0.89270 -1.27840 1.81511 2.78876 -0.40092 0.72754 -2.46214 0.87859 -1.21860 3.02495 -1.28265 2.90335 0.86371 2.93908 0.84189 -1.19775 0.03201 -3.13780 -3.10888 0.00449 3.14151 0.00419 -0.00076 -3.13808 -0.35588 2.81429 1.73485 -1.37816 -2.49964 0.67054 -0.00477 3.13752 -3.10003 0.04225 -3.12175 0.05974 -0.02849 -3.13018 -0.00452 3.13881 3.10894 -0.03092 1.85625 -1.33890 -2.25129 0.83674 -0.22082 2.86721 3.11734 -0.00207 -0.02495 3.13883 -0.00307 3.13917 3.13423 -0.00671 -3.13492 -0.00293 -0.03349 3.09850 0.00073 3.14130 3.14057 -0.00204 -0.00641 -3.13418 3.11321 -0.01457 -2.12633 1.03882 0.02434 -3.09370 2.11648 -1.00156 0.00307 -3.13750 -3.13917 0.00344 -3.13059 -0.00280 0.02059 -3.13481 -3.11169 0.02313 0.00531 3.14012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.008412 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.290393e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 23 23 24 24 21 13 5 6 11 12 13 18 7 9 25 8 26 27 10 14 10 28 29 12 15 16 13 30 31 17 19 32 21 33 20 34 22 35 23 36 37 20 38 39 22 40 24 41 42 43 1.8254 1.2662 1.4982 1.4835 1.4887 1.4412 1.4086 1.4932 1.527 1.5413 1.1086 1.5368 1.1185 1.1053 1.4191 1.4182 1.5209 1.1076 1.107 1.4279 1.415 1.419 1.5341 1.1187 1.1026 1.4163 1.4092 1.0972 1.4054 1.0938 1.4098 1.0973 1.4097 1.0944 1.5146 1.1047 1.1057 1.4157 1.0954 1.0957 1.408 1.0934 1.3556 1.1 1.0954 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 12 12 13 3 3 3 7 7 9 3 3 3 8 8 26 5 5 10 6 6 6 10 10 28 5 5 12 7 7 8 3 3 3 13 13 30 4 4 9 2 2 4 7 7 19 9 9 21 10 10 20 12 12 22 4 4 4 23 23 36 14 14 20 16 16 19 1 1 15 17 17 21 18 18 24 23 23 42 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 11 11 13 18 18 7 9 25 9 25 25 8 26 27 26 27 27 10 14 14 10 28 29 28 29 29 12 15 15 8 16 16 13 30 31 30 31 31 9 17 17 4 11 11 19 32 32 21 33 33 20 34 34 22 35 35 23 36 37 36 37 37 20 38 38 19 39 39 15 22 22 21 40 40 24 41 41 42 43 43 113.4364 113.0955 111.5177 121.9206 119.8685 118.2103 111.6484 111.224 105.8302 113.5916 107.3961 106.637 109.3051 112.1217 107.731 110.4754 109.9347 107.2042 122.0388 118.4569 119.5043 111.7854 108.3775 110.0686 109.0064 110.33 107.1342 118.43 122.5529 118.9618 120.6365 119.0242 120.3193 113.386 111.7866 108.2592 108.2711 106.5713 108.3294 120.0566 119.8722 120.0712 121.7794 122.3147 115.8328 121.0988 119.1399 119.7609 119.777 119.7698 120.4132 121.2656 118.9494 119.7848 120.7694 120.0848 119.1338 112.1737 110.0464 105.16 110.5401 110.3739 108.3554 119.5269 120.1458 120.3273 119.5794 120.1707 120.2498 119.1516 118.9028 121.9433 118.4338 120.8321 120.7293 124.4903 115.4056 120.0904 121.6691 121.6161 116.7137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 13 13 18 18 12 12 18 18 12 12 12 13 13 13 3 3 9 9 25 25 3 3 7 7 25 25 3 3 3 26 26 26 27 27 27 5 5 14 14 5 5 10 10 6 6 28 28 29 29 5 5 15 15 5 5 12 12 7 7 8 8 3 3 30 30 31 31 4 4 9 9 7 7 32 32 9 9 33 33 10 10 34 34 12 12 35 35 4 4 36 36 37 37 14 14 38 38 1 1 15 15 18 18 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 7 9 25 7 9 25 8 26 27 8 26 27 13 30 31 13 30 31 9 17 9 17 2 11 2 11 23 36 37 23 36 37 10 14 10 14 10 14 12 15 12 15 12 15 10 28 29 10 28 29 10 28 29 8 16 8 16 19 32 19 32 7 16 7 16 7 16 4 17 4 17 21 33 21 33 20 34 20 34 2 4 2 4 2 4 22 35 22 35 20 38 20 38 1 22 1 22 19 39 19 39 21 40 21 40 24 41 24 41 24 41 16 39 16 39 17 40 17 40 42 43 42 45.3306 -82.6983 161.8746 173.6073 45.5784 -69.8487 -65.3766 57.4768 175.1986 165.5381 -71.6084 46.1133 42.6277 -80.1034 160.6547 171.8929 49.1618 -70.0802 48.0636 -131.9815 -131.6553 48.2996 -179.0116 4.0314 0.7118 -176.2452 68.1121 -55.3944 -171.8926 -111.6171 124.8764 8.3781 -13.2298 166.731 113.5216 -66.5176 -128.8187 51.1422 -73.2644 103.9994 159.762 -22.9743 41.6631 -141.0732 50.3423 -69.8134 173.3223 -73.4868 166.3576 49.4932 168.3964 48.2408 -68.6236 1.8415 -179.7802 -178.119 0.2594 179.9947 0.2381 -0.0435 -179.8 -20.394 161.2487 99.3927 -78.9647 -143.2253 38.4174 -0.2507 179.7945 -177.6147 2.4305 -178.8854 3.404 -1.6356 -179.3463 -0.2615 179.8394 178.1222 -1.777 106.3358 -76.725 -129.0105 47.9287 -12.6657 164.2734 178.6077 -0.1227 -1.4375 179.8322 -0.1773 179.8586 179.5778 -0.3864 -179.6218 -0.1731 -1.9261 177.5226 0.0423 179.9833 179.9406 -0.1184 -0.3669 -179.5759 178.3753 -0.8337 -122.0268 59.3261 1.2025 -177.4446 121.0623 -57.5847 0.1772 -179.7638 -179.8587 0.2004 -179.3638 -0.1539 1.1862 -179.6039 -178.2732 1.3358 0.3144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.6797999999998 AuxInfo=1/0/N:24,23,20,19,16,14,22,17,8,18,6,15,11,10,21,7,9,12,13,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:43ClO1NNCCC3CC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s5;s7s8;s3;s4s9;s2s4s11;s7;s9;s10;s12;s4;s14;s16s19;s1s15;s17s21;s18;s23;s5;s6;s6;s8;s8;s11;s11;s14;s15;s16;s17;s18;s18;s19;s20;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.973713 0.000000 6.089204 3.381284 0.000000 5.932905 2.274868 3.203618 0.000000 5.240481 3.843980 1.500226 2.897053 0.000000 5.938654 4.706799 1.498893 4.454331 2.485362 0.000000 5.297654 5.250882 2.499782 4.358296 1.518209 2.842624 0.000000 6.450318 5.757369 2.451674 5.543757 2.978056 1.535535 2.524326 0.000000 3.995216 4.206030 2.517320 2.476996 1.522655 3.217405 2.523549 4.011370 0.000000 5.885905 6.030959 2.846687 5.441196 2.559803 2.517221 1.404885 1.500899 3.590627 0.000000 6.392963 2.417302 1.495647 2.506039 2.497521 2.453930 3.837527 3.776793 2.863017 4.312402 0.000000 4.496818 3.594548 3.214167 1.437690 2.539638 4.151660 3.811931 5.187762 1.416450 4.921098 2.888762 0.000000 6.782622 1.215086 2.510313 1.416602 2.858684 3.819329 4.346715 4.961096 3.043806 5.172033 1.524209 2.503420 0.000000 5.308948 6.061362 3.785553 4.924728 2.508992 4.236089 1.404788 3.808837 3.113190 2.427933 4.998781 4.289060 5.206615 0.000000 2.693484 5.569521 3.503690 3.743915 2.550727 3.683531 2.877323 4.280878 1.398518 3.720542 3.984883 2.424004 4.381480 3.237089 0.000000 6.416328 7.366462 4.245112 6.734024 3.839404 3.803055 2.429229 2.513094 4.758068 1.404681 5.716516 6.134226 6.537319 2.793646 4.636128 0.000000 3.985301 4.655144 4.514324 2.452019 3.839723 5.246762 4.944803 6.325882 2.452817 6.031039 4.053879 1.407918 3.659308 5.251228 2.808382 7.157581 0.000000 6.791288 2.747417 4.567480 1.492208 4.104192 5.899764 5.448750 6.896755 3.679100 6.653468 3.885259 2.514304 2.505521 5.738589 4.847284 7.869268 3.022588 0.000000 5.891965 7.384983 4.918447 6.319111 3.802434 5.100074 2.429996 4.305359 4.405850 2.804954 6.243663 5.635855 6.558526 1.394827 4.256518 2.420506 6.510534 7.108494 0.000000 6.418860 7.957155 5.102435 7.105907 4.322675 4.925261 2.805203 3.798161 5.088212 2.428712 6.544425 6.433504 7.130181 2.419476 4.860558 1.394781 7.363877 8.065583 1.399920 0.000000 1.724220 6.277131 4.699289 4.209204 3.824889 4.862269 4.252993 5.589987 2.415126 5.087483 4.865659 2.772686 5.100466 4.428010 1.395831 5.919093 2.401932 5.104434 5.361589 6.038340 0.000000 2.694033 5.919912 5.134688 3.732103 4.349517 5.553319 5.128705 6.503049 2.827479 6.106510 4.921120 2.427858 4.835321 5.313668 2.442741 7.071572 1.394048 4.369242 6.397066 7.198286 1.396815 0.000000 6.869051 3.744862 5.046658 2.482272 4.204399 6.415012 5.261415 7.139441 3.898828 6.593907 4.777588 3.063624 3.499214 5.190621 4.959326 7.639982 3.583227 1.503935 6.466058 7.586486 5.277042 4.705601 0.000000 7.383745 4.950765 6.345211 3.681421 5.407542 7.679726 6.338927 8.368089 4.958589 7.714005 6.072700 4.084209 4.779140 6.054979 5.831126 8.666111 4.241401 2.490402 7.228429 8.456292 5.927721 5.222570 1.330552 0.000000 6.016033 3.359000 2.096492 2.627212 1.133723 3.394086 2.135167 3.791041 2.168598 3.289667 2.812141 2.712198 2.613301 2.709445 3.367868 4.451091 4.067780 3.533046 4.038649 4.749481 4.510017 4.809290 3.428558 4.653173 0.000000 5.015526 5.211409 2.186520 4.531340 2.751625 1.111856 3.087842 2.186414 2.950711 2.870991 2.841619 3.918424 4.171663 4.361588 3.056498 4.052067 4.783114 6.008311 5.209764 5.081846 4.085104 4.861806 6.558123 7.753536 3.819922 0.000000 6.777832 4.804105 2.135450 4.952922 3.435922 1.111266 3.908933 2.176684 4.124895 3.466283 2.592334 4.845691 4.081564 5.311724 4.645505 4.659478 5.900476 6.393546 6.150176 5.878529 5.713390 6.286727 7.082334 8.378485 4.211825 1.790258 0.000000 7.508528 5.718070 2.749522 5.909308 3.473910 2.176082 3.090656 1.114756 4.735660 2.131219 4.025369 5.800010 5.127303 4.308054 5.213477 2.935526 7.044444 7.186125 4.753436 4.196552 6.552658 7.375378 7.414252 8.672994 4.026817 3.097945 2.452031 0.000000 6.612696 6.730828 3.419409 6.465074 3.950209 2.173832 3.379864 1.107520 4.778839 2.164934 4.605926 5.989034 5.904675 4.550025 4.789554 2.701019 7.007071 7.863277 4.824513 4.068223 6.000691 7.019398 8.145762 9.356933 4.845066 2.475971 2.539976 1.776795 0.000000 5.806960 3.150884 2.199208 2.726880 2.995351 2.651257 4.287052 4.144732 2.841815 4.722803 1.113855 2.752666 2.168939 5.430628 3.706535 6.105041 3.619340 4.150517 6.660590 6.946260 4.357279 4.348934 5.174551 6.390168 3.538154 2.608703 2.736672 4.607068 4.790904 0.000000 7.407855 2.530878 2.103162 3.404873 3.405044 2.768858 4.596840 4.021253 3.963942 4.836926 1.121030 3.978843 2.141985 5.834353 5.040910 6.208691 5.096532 4.635180 7.006079 7.165021 5.933157 5.983305 5.597975 6.900057 3.630131 3.362240 2.462845 4.028030 4.780926 1.796513 0.000000 5.229884 5.846881 4.141783 4.504660 2.693191 4.854305 2.164142 4.685706 2.982084 3.415695 5.124613 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4.926997 3.423389 1.105300 3.913720 2.177593 4.115903 3.477083 2.569749 4.804165 4.065055 5.330529 4.648656 4.697295 5.838297 6.368841 6.194482 5.929988 5.690773 6.240155 7.093570 8.231222 4.180038 1.789992 0.000000 7.622286 5.727511 2.774383 5.920002 3.512043 2.159163 3.128854 1.107591 4.774046 2.153360 4.031588 5.819007 5.150644 4.361616 5.264686 2.975738 7.054970 7.219600 4.822745 4.257998 6.592405 7.403053 7.489940 8.592556 4.090364 3.086993 2.418761 0.000000 6.660903 6.760993 3.424553 6.468228 3.959028 2.180552 3.392430 1.106963 4.782612 2.169836 4.619485 5.984621 5.930046 4.572497 4.794267 2.731142 6.988366 7.881984 4.867699 4.111583 5.993343 7.007000 8.205919 9.175174 4.861370 2.467867 2.575564 1.781727 0.000000 5.801571 3.204152 2.168791 2.678437 2.948579 2.664861 4.264294 4.157236 2.762000 4.721303 1.118659 2.629021 2.163532 5.413015 3.628948 6.119798 3.466868 4.096387 6.667142 6.968284 4.246405 4.209895 5.147279 6.205498 3.448529 2.606109 2.758667 4.617404 4.805986 0.000000 7.446788 2.536319 2.111950 3.371479 3.403533 2.769935 4.605813 4.041727 3.942942 4.855721 1.102585 3.909499 2.129308 5.853683 5.020977 6.244717 4.995046 4.601114 7.045718 7.213113 5.877290 5.896516 5.593647 6.850513 3.613080 3.345910 2.438643 4.049684 4.810062 1.800793 0.000000 5.488239 5.877400 4.153733 4.503870 2.707429 4.881218 2.174963 4.727304 3.039968 3.441060 5.130617 3.968336 5.039320 1.097207 3.346841 3.903236 4.880897 5.118067 2.173615 3.435324 4.393096 5.072140 4.415142 4.831950 2.598341 4.985151 5.927608 5.222080 5.515478 5.508084 6.054378 0.000000 2.922023 6.341355 3.701638 4.656837 2.810060 3.597635 2.606706 3.856344 2.176120 3.165893 4.507860 3.442990 5.130175 2.953845 1.093793 3.881984 3.916690 5.816994 3.725085 4.130997 2.174370 3.446871 5.877398 6.356883 3.709529 2.963449 4.618833 4.865047 4.179002 4.253645 5.463415 3.238182 0.000000 7.268982 8.108612 4.892254 7.621984 4.747535 4.197466 3.436142 2.740856 5.700412 2.173648 6.344696 7.076974 7.317714 3.903301 5.561881 1.097261 8.109541 8.842385 3.436462 2.174442 6.829912 8.016317 8.729490 9.523606 5.417286 4.484569 4.881288 3.023394 2.542229 6.699166 6.714466 5.000486 4.671152 0.000000 4.957359 4.766403 5.227352 2.699752 4.731892 6.063793 5.978020 7.261088 3.456655 7.074240 4.497481 2.181198 3.890702 6.321330 3.917531 8.261656 1.094392 2.853785 7.629909 8.513458 3.411759 2.164970 3.693135 3.922290 4.762061 5.655925 6.566948 7.910953 7.942648 3.974646 5.392581 5.754191 5.011031 9.141315 0.000000 6.827671 3.600881 5.329817 2.140277 4.879187 6.553346 6.237462 7.668996 4.159379 7.450229 4.502028 2.805629 3.245155 6.513193 5.149062 8.676075 2.793995 1.104725 7.887824 8.876259 5.119328 4.129258 2.165292 2.671168 4.420859 6.518018 6.988081 8.054580 8.557630 4.472886 5.236408 5.814864 6.167058 9.610697 2.211240 0.000000 7.948067 2.228399 4.830214 2.077428 4.642371 6.215899 6.028488 7.249553 4.497231 7.149895 3.980787 3.404721 2.460126 6.438133 5.778061 8.409664 4.029218 1.105735 7.813558 8.707595 6.140635 5.423489 2.163952 3.260599 3.944289 6.483689 6.523031 7.393005 8.240485 4.358826 4.470177 5.852863 6.660043 9.295872 3.732271 1.792321 0.000000 6.546325 8.152166 5.927933 6.965528 4.707139 6.213204 3.452262 5.460820 5.200637 3.940447 7.185684 6.341466 7.353319 2.176238 5.050347 3.437420 7.155827 7.614135 1.095382 2.184023 6.053631 7.040225 6.815296 7.080899 4.804171 6.315032 7.265499 5.894206 5.944390 7.566139 7.996034 2.503924 4.434545 4.345634 8.099004 8.307346 8.311574 0.000000 7.362662 9.067955 6.206189 8.220781 5.461236 5.955654 3.935084 4.726976 6.224627 3.455347 7.659302 7.583010 8.263300 3.436171 5.950406 2.177283 8.503310 9.175845 2.183445 1.095686 7.096871 8.302076 8.663332 9.170461 5.872542 6.120831 6.862007 5.062055 4.821753 8.035199 8.258617 4.344219 5.032972 2.505489 9.538671 9.926012 9.767443 2.520737 0.000000 2.923989 6.864207 6.169425 4.653318 5.487209 6.543237 6.289094 7.551212 3.946634 7.221139 5.844823 3.450925 5.761758 6.468075 3.448618 8.167001 2.182396 5.125060 7.515513 8.307042 2.179753 1.093442 5.572063 5.506574 5.888391 5.777491 7.191066 8.448765 7.964458 5.094837 6.820548 6.026237 4.346148 8.981843 2.503005 4.619754 6.110521 7.900202 9.202815 0.000000 7.526063 3.647829 4.791166 2.828470 3.947788 6.212775 4.861346 6.779146 4.068076 6.172097 4.722233 3.565496 3.497323 4.757784 5.241211 7.159285 4.427040 2.221173 5.988289 7.092386 5.845084 5.518049 1.100035 2.131391 2.962231 6.535924 6.858351 6.939949 7.823350 5.285577 5.456312 3.965516 5.892840 8.167678 4.578140 3.122150 2.565434 6.262918 8.059642 6.334749 0.000000 7.618033 5.887686 6.827063 4.493194 5.700917 8.115893 6.381102 8.645883 5.316240 7.793450 6.771348 4.717673 5.593424 5.841800 6.058248 8.585312 4.938021 3.539586 6.871034 8.196353 6.224241 5.717756 2.143949 1.095385 4.926544 8.194019 8.887409 8.986423 9.600087 7.063646 7.641431 4.788367 6.747920 9.667369 4.906225 3.763617 4.175915 6.798354 9.043414 6.222917 2.482245 0.000000 7.029795 5.565427 6.775220 3.903218 5.828782 8.005600 6.806040 8.826323 5.062000 8.191828 6.382587 4.065466 5.181374 6.548107 5.753758 9.163819 3.850476 2.806285 7.735475 8.975928 5.592856 4.716369 2.145255 1.097582 5.242573 7.922535 8.679136 9.272849 9.723571 6.426854 7.260924 5.573217 6.655748 10.213064 3.485845 2.476828 3.580494 7.825988 9.907637 5.030301 3.117904 1.866943 0.000000 0.2483957 0.1943719 0.1500905 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= 276 277 277 277 277 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 17391 NPrTT= 88131 LenC2= 15435 LenP2D= 48984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.66D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 277 277 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1416.52074973683 -1416.51807340245 0.002676334387 -1416.74238447336 -0.224311070915 -1416.15921940321 0.583165070153 -1416.86725444111 -0.708035037906 -1416.91070624727 -0.043451806156 -1416.91354369582 -0.002837448553 -1416.91363496439 -0.000091268567 -1416.91369514690 -0.000060182509 -1416.91370062561 -0.000005478715 -1416.91387167892 -0.000171053305 -1416.91387919715 -0.000007518236 -1416.91387707765 0.000002119502 -1416.91387952887 -0.000002451217 -1416.91387960583 -0.000000076957 -1416.91387960853 -0.000000002707 -1416.91387960885 -0.000000000317 -1416.91387960893 -0.000000000082 -1416.91387960883 0.000000000098 -1416.91387961 19 1.411673400668e+03 -7.694244121327e+03 2.677840961334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15275452e-01 -7.69488309e-01 2.13165066e-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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020077064 -0.040484383 0.013341182 0.027164614 0.066644110 -0.018524106 -0.001907220 -0.005733105 0.013864933 -0.004119408 -0.003783399 -0.004489201 0.004839542 0.012471801 -0.012113373 -0.001912749 0.009056285 -0.005429383 0.005497143 0.005036962 0.000180004 -0.002753149 0.010043282 0.008506381 0.001461290 0.005769492 -0.003281489 -0.001208504 0.001983180 0.005303090 -0.008563482 0.014120021 0.001800918 0.006848563 0.009764284 0.001669287 -0.013892998 -0.055202009 0.015485815 0.003936089 -0.001232151 -0.002472971 -0.006027082 -0.001904428 0.002602882 -0.003155698 0.000073705 0.000422152 0.004329524 0.002993207 -0.001461805 0.006396781 0.012114397 0.010272869 0.000833757 -0.006246304 -0.008733951 -0.010719552 -0.003074995 -0.003681979 0.008997700 0.021649720 -0.005949681 0.007134723 -0.004993474 0.000765100 -0.007593501 0.006112676 0.014316016 0.008593607 -0.012662762 -0.019081413 -0.003318092 -0.007209758 0.010844244 0.001934176 -0.002672977 0.000759393 0.002051629 -0.001887199 -0.003704662 0.002877683 -0.002520298 0.002965818 -0.000473794 -0.001340562 -0.000824813 -0.000966040 -0.004881156 -0.001325709 0.003920465 -0.009015102 -0.004139700 0.004280913 -0.001065165 -0.001637814 0.000835648 -0.000448370 -0.001330593 -0.004177871 0.001915118 0.003250346 0.002300038 0.000292689 0.000709952 -0.002387132 0.002140760 -0.004344958 -0.008035930 -0.008551946 0.005285120 -0.000164027 -0.002864399 -0.004076486 -0.004255179 -0.001652008 -0.001832849 0.000785076 -0.002111611 0.000854518 -0.003616201 0.001308226 -0.003752373 -0.006125083 -0.000966011 -0.009493740 0.010430793 -0.000986341 0.008483028 0.066644110 0.011112082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1416.93085472266 -1416.93087740730 -0.000022684634 -1416.93087616171 0.000001245585 -1416.93087758879 -0.000001427077 -1416.93087760389 -0.000000015099 -1416.93087761283 -0.000000008946 -1416.93087761333 -0.000000000496 -1416.93087761337 -0.000000000040 -1416.93087761336 0.000000000009 -1416.93087761 9 1.410786952774e+03 -7.653906951758e+03 2.658145980024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22402 0.97465 1.01023 1.08819 0.92828 1.79981 1.78701 1.80070 0.22751 0.22861 0.22797 0.88624 0.72212 0.89180 0.90424 0.66662 0.94516 1.13252 0.85917 0.97397 0.86169 1.15542 1.09473 1.12514 0.38110 0.26926 0.38527 1.15943 0.83073 0.83122 0.78616 0.91572 1.10584 0.97580 0.07428 0.26471 0.11122 1.15921 0.83096 0.81594 0.76131 1.03506 0.95577 1.08333 0.22460 0.05389 0.32311 1.17431 0.81381 0.72127 0.70922 0.90545 0.83752 0.87171 0.12212 0.08414 0.12261 1.17432 0.81416 0.72927 0.64870 0.83324 0.94337 0.85804 0.04091 0.25316 0.12420 1.17434 0.81377 0.74758 0.44705 0.89388 0.82652 0.87730 -0.15601 0.12661 0.00572 1.17423 0.81413 0.72232 0.66090 0.88756 0.91801 0.88147 0.14036 0.20418 0.14315 1.17438 0.81378 0.75311 0.40124 0.90133 0.89005 0.79323 -0.15910 -0.09538 0.16012 1.17438 0.81382 0.75213 0.43862 0.91887 0.80552 0.85888 -0.16553 0.12076 0.03691 1.17429 0.81411 0.73081 0.66897 0.80611 0.96431 0.88594 0.05739 0.23672 0.15495 1.17434 0.81389 0.75607 0.37622 0.92369 0.83263 0.82617 -0.14566 -0.02984 0.15883 1.17455 0.81394 0.78954 0.27511 0.84334 0.83313 0.79661 0.12334 0.07761 0.16640 1.17437 0.81400 0.75102 0.54532 0.93691 0.81178 0.87017 0.15008 0.18912 0.13077 1.17434 0.81390 0.75001 0.56553 0.95508 0.88739 0.78668 0.20572 0.00324 0.17296 1.17438 0.81401 0.75031 0.56157 0.92711 0.81419 0.87505 0.15298 0.19632 0.12575 1.17435 0.81402 0.75070 0.55436 0.94108 0.89830 0.78434 0.16997 0.06831 0.21083 1.17429 0.81417 0.73347 0.68674 0.81733 0.99392 0.84060 0.10942 0.22230 0.06933 1.17440 0.81414 0.75320 0.53609 0.91116 0.81427 0.88299 -0.03150 0.21778 0.18338 1.17441 0.81414 0.75431 0.54073 0.93219 0.80567 0.86677 0.09539 0.18048 0.08167 1.17449 0.81392 0.74583 0.69151 0.92111 0.78485 0.82939 -0.01271 -0.00536 0.21899 1.17437 0.81407 0.75168 0.54944 0.90592 0.91764 0.79569 -0.01500 0.13453 0.21507 1.17450 0.81415 0.76427 0.43402 0.84147 0.86305 0.86544 0.16768 0.07086 0.01540 1.17447 0.81428 0.75646 0.59299 0.83395 0.85458 0.91674 0.23117 0.16973 0.22058 0.51364 0.21183 0.51221 0.27348 0.51621 0.25566 0.50940 0.24851 0.51166 0.27480 0.50827 0.27476 0.51155 0.22600 0.51604 0.23671 0.50931 0.20016 0.51619 0.24881 0.51469 0.24287 0.51466 0.27596 0.50143 0.22890 0.51596 0.25401 0.51596 0.25596 0.51126 0.23004 0.51323 0.25345 0.51234 0.26648 0.51230 0.27574 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 Cl O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.056986 -0.238262 -0.055123 -0.243188 -0.362169 -0.419363 0.243237 -0.546324 0.367240 0.245635 -0.493582 0.313665 0.106425 -0.373547 -0.314838 -0.391660 -0.366257 -0.461560 -0.255922 -0.245768 -0.162024 -0.243410 -0.010836 -0.564952 0.274530 0.214309 0.228130 0.242095 0.213544 0.216975 0.262453 0.247251 0.290528 0.235001 0.242440 0.209378 0.269673 0.230031 0.228075 0.258705 0.233315 0.221175 0.211965 0.00000 -8.03340272e-02 -7.55743347e-01 1.36755397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2042 -1.9209 0.3476 1.9628 -131.3776 -168.9720 -140.5226 -12.5587 -0.6479 8.3824 15.5798 -22.0146 6.4348 -12.5587 -0.6479 8.3824 -30.0576 63.4620 -65.7117 -28.1384 -12.5412 -7.3779 -9.4121 34.7449 -18.8493 -19.0964 -4964.9945 -3794.9501 -1940.6731 -166.9402 72.8381 -219.0870 222.5801 -6.1522 268.7929 -1529.8556 -1213.5507 -890.0717 109.4154 9.2156 -9.0586 0 -1416.9308776 5.243E-9 1.327E-5 11.5831953,-16.3673129,4.7841176,-9.3371001,-0.4816807,6.2321359 C01 [X(C20H19Cl1N2O1)] -0.080334 -0.7557433 0.1367554 @ 0.000003138 -0.000002313 -0.000012774 -0.000032425 -0.000030357 0.000034883 0.000024003 -0.000039289 0.000014832 0.000013654 0.000047356 -0.000010196 -0.000003998 0.000029810 0.000015243 0.000008519 0.000003630 -0.000011748 -0.000011362 0.000000334 0.000004663 -0.000002105 -0.000005666 -0.000001020 0.000010387 0.000002935 -0.000009361 0.000003110 0.000000393 0.000002643 -0.000029813 0.000000562 -0.000006715 -0.000010776 -0.000039220 0.000001003 0.000029555 0.000048745 -0.000012542 0.000001281 0.000001988 -0.000004226 -0.000000749 -0.000001978 -0.000004153 -0.000001560 -0.000001790 -0.000003159 -0.000003264 0.000001247 0.000001690 0.000006800 -0.000034439 -0.000025708 0.000003116 0.000005913 -0.000002299 -0.000002187 0.000002376 0.000002244 -0.000001837 -0.000001657 -0.000005489 0.000006415 -0.000001218 -0.000006743 0.000007105 -0.000014246 0.000023939 -0.000020989 0.000021357 -0.000010682 -0.000007756 -0.000000938 0.000002924 -0.000000490 -0.000006740 0.000002875 0.000000169 -0.000009757 0.000005964 -0.000002878 -0.000002204 0.000009377 -0.000001451 -0.000006071 0.000003843 0.000006036 -0.000004658 0.000004423 0.000001461 -0.000003232 0.000011134 -0.000003505 0.000002742 -0.000003278 0.000000594 -0.000005227 -0.000003557 0.000000651 -0.000000745 0.000001887 -0.000001567 0.000004863 -0.000005610 -0.000001021 0.000007692 -0.000004031 -0.000014845 0.000006365 0.000016538 -0.000000896 0.000004785 -0.000003106 0.000000450 0.000003351 -0.000003262 -0.000001973 -0.000004297 -0.000006838 0.000010464 0.000026091 0.000000877 0.000005769 0.000004528 0.000001815 0.000014771 -0.000011019 -0.000006303 319.6797999999998 AuxInfo=1/0/N:24,23,20,19,16,14,22,17,8,18,6,15,11,10,21,7,9,12,13,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:43ClO1NNCCC3CC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s5;s7s8;s3;s4s9;s2s4s11;s7;s9;s10;s12;s4;s14;s16s19;s1s15;s17s21;s18;s23;s5;s6;s6;s8;s8;s11;s11;s14;s15;s16;s17;s18;s18;s19;s20;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000202373 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H19ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.6797999999998 0 1 AuxInfo=1/0/N:24,23,20,19,16,14,22,17,8,18,6,15,11,10,21,7,9,12,13,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:43ClO1NNCCC3CC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s5;s7s8;s3;s4s9;s2s4s11;s7;s9;s10;s12;s4;s14;s16s19;s1s15;s17s21;s18;s23;s5;s6;s6;s8;s8;s11;s11;s14;s15;s16;s17;s18;s18;s19;s20;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4317.inp" -scrdir="/scratch/" chk=000202373-Freq.chk nprocshared=4 mem=3GB #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 000202373 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000055 0.119648 0.026320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.317099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2168.0431192883 286 664 286 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6797999999998 AuxInfo=1/0/N:24,23,20,19,16,14,22,17,8,18,6,15,11,10,21,7,9,12,13,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:43ClO1NNCCC3CC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s5;s7s8;s3;s4s9;s2s4s11;s7;s9;s10;s12;s4;s14;s16s19;s1s15;s17s21;s18;s23;s5;s6;s6;s8;s8;s11;s11;s14;s15;s16;s17;s18;s18;s19;s20;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.159483 0.000000 6.169269 3.418299 0.000000 6.070881 2.337961 3.190567 0.000000 5.382869 3.883188 1.498246 2.885539 0.000000 6.023398 4.730770 1.483532 4.456507 2.492724 0.000000 5.490097 5.274517 2.502856 4.355475 1.526955 2.860385 0.000000 6.559291 5.781476 2.463792 5.555183 3.004519 1.536847 2.554738 0.000000 4.116970 4.279168 2.508472 2.485403 1.541330 3.228425 2.567321 4.042659 0.000000 6.050307 6.053734 2.854475 5.448415 2.577727 2.531762 1.419142 1.520859 3.631713 0.000000 6.470297 2.456288 1.488658 2.494173 2.492115 2.457042 3.840676 3.788328 2.855841 4.322500 0.000000 4.630116 3.652269 3.186577 1.441188 2.551491 4.142424 3.854045 5.205301 1.427880 4.958917 2.844950 0.000000 6.908136 1.266178 2.526353 1.408624 2.870040 3.835868 4.358954 4.987168 3.065702 5.193129 1.534087 2.491593 0.000000 5.557256 6.094258 3.803426 4.933156 2.531104 4.268209 1.418170 3.851148 3.177454 2.451025 5.013908 4.363679 5.227427 0.000000 2.794027 5.655436 3.503359 3.769777 2.593250 3.702999 2.966106 4.325900 1.414988 3.795337 3.984504 2.449026 4.414658 3.359970 0.000000 6.603050 7.393152 4.267868 6.749119 3.865177 3.837942 2.445707 2.550559 4.809988 1.418973 5.740693 6.188719 6.567072 2.806045 4.727281 0.000000 4.101497 4.712597 4.476883 2.473107 3.860952 5.222845 5.009155 6.336958 2.464037 6.081858 3.993611 1.416317 3.641764 5.366412 2.823248 7.233124 0.000000 6.948739 2.791613 4.573492 1.493156 4.118855 5.910909 5.471571 6.926551 3.706870 6.684086 3.874071 2.539664 2.490428 5.775275 4.891992 7.907596 3.069608 0.000000 6.165197 7.424243 4.954537 6.342216 3.841306 5.152717 2.461997 4.365507 4.484265 2.845084 6.276767 5.727144 6.593592 1.409174 4.395784 2.441683 6.647284 7.157767 0.000000 6.663573 7.997621 5.141729 7.136092 4.365578 4.978636 2.839417 3.854221 5.165260 2.465229 6.583250 6.519882 7.172660 2.440527 4.988954 1.409758 7.486008 8.121096 1.415659 0.000000 1.825408 6.362744 4.686452 4.245621 3.873234 4.864422 4.357890 5.626564 2.439778 5.173070 4.843858 2.804735 5.123614 4.590289 1.405394 6.032842 2.420676 5.163055 5.550232 6.206442 0.000000 2.792647 5.996040 5.111171 3.769370 4.393774 5.542055 5.227144 6.530251 2.853236 6.185568 4.878452 2.456825 4.841153 5.473547 2.459944 7.180607 1.409687 4.430435 6.583618 7.363803 1.407965 0.000000 7.115069 3.769932 5.088370 2.496100 4.258040 6.464948 5.321071 7.210835 3.981555 6.663311 4.793153 3.156665 3.499611 5.260425 5.073325 7.713533 3.721616 1.514578 6.544667 7.673989 5.425703 4.866844 0.000000 7.168289 5.087941 6.227696 3.591230 5.227822 7.527405 6.129970 8.225763 4.715170 7.529159 5.986790 3.896603 4.760465 5.818959 5.546338 8.464941 4.060962 2.540996 6.994118 8.245255 5.651527 4.993697 1.355552 0.000000 6.132356 3.369347 2.092805 2.556692 1.108573 3.385994 2.138388 3.823949 2.140806 3.313655 2.773564 2.675106 2.582146 2.727731 3.374413 4.485911 4.048895 3.508908 4.078815 4.799595 4.524821 4.817525 3.447690 4.506231 0.000000 5.083335 5.257666 2.168329 4.549285 2.772157 1.118505 3.133084 2.194438 2.966177 2.909284 2.844696 3.916341 4.197995 4.424314 3.071151 4.111422 4.759100 6.032764 5.295230 5.165631 4.076877 4.842541 6.630702 7.568988 3.813223 0.000000 6.841205 4.784930 2.102693 4.926997 3.423388 1.105300 3.913720 2.177593 4.115902 3.477083 2.569748 4.804164 4.065055 5.330529 4.648656 4.697295 5.838297 6.368841 6.194482 5.929988 5.690772 6.240155 7.093570 8.231222 4.180037 1.789992 0.000000 7.622285 5.727511 2.774383 5.920002 3.512042 2.159162 3.128853 1.107591 4.774046 2.153360 4.031588 5.819006 5.150644 4.361616 5.264685 2.975738 7.054969 7.219599 4.822745 4.257998 6.592405 7.403052 7.489940 8.592556 4.090363 3.086993 2.418761 0.000000 6.660903 6.760993 3.424553 6.468228 3.959028 2.180551 3.392430 1.106963 4.782612 2.169836 4.619485 5.984620 5.930045 4.572497 4.794267 2.731142 6.988365 7.881984 4.867698 4.111583 5.993343 7.007000 8.205919 9.175174 4.861369 2.467867 2.575564 1.781726 0.000000 5.801570 3.204152 2.168791 2.678438 2.948579 2.664861 4.264295 4.157236 2.762000 4.721303 1.118659 2.629021 2.163533 5.413015 3.628948 6.119798 3.466868 4.096388 6.667142 6.968285 4.246405 4.209894 5.147280 6.205499 3.448529 2.606109 2.758667 4.617404 4.805986 0.000000 7.446788 2.536320 2.111950 3.371479 3.403533 2.769935 4.605814 4.041726 3.942942 4.855721 1.102584 3.909499 2.129308 5.853683 5.020976 6.244717 4.995046 4.601114 7.045718 7.213113 5.877290 5.896515 5.593647 6.850514 3.613080 3.345910 2.438642 4.049684 4.810061 1.800793 0.000000 5.488240 5.877401 4.153734 4.503870 2.707430 4.881218 2.174964 4.727305 3.039969 3.441060 5.130617 3.968336 5.039321 1.097208 3.346841 3.903237 4.880897 5.118067 2.173615 3.435325 4.393097 5.072140 4.415142 4.831950 2.598341 4.985152 5.927608 5.222080 5.515478 5.508085 6.054378 0.000000 2.922022 6.341356 3.701639 4.656838 2.810061 3.597636 2.606707 3.856344 2.176120 3.165893 4.507861 3.442989 5.130175 2.953846 1.093792 3.881985 3.916689 5.816995 3.725085 4.130997 2.174370 3.446870 5.877399 6.356884 3.709529 2.963449 4.618833 4.865047 4.179002 4.253645 5.463415 3.238183 0.000000 7.268981 8.108612 4.892254 7.621984 4.747535 4.197466 3.436141 2.740856 5.700412 2.173648 6.344696 7.076973 7.317714 3.903301 5.561881 1.097261 8.109540 8.842385 3.436462 2.174442 6.829912 8.016316 8.729490 9.523606 5.417285 4.484568 4.881287 3.023393 2.542228 6.699165 6.714465 5.000486 4.671152 0.000000 4.957359 4.766403 5.227351 2.699752 4.731892 6.063793 5.978020 7.261087 3.456655 7.074239 4.497481 2.181198 3.890702 6.321330 3.917531 8.261656 1.094392 2.853785 7.629909 8.513458 3.411758 2.164970 3.693136 3.922291 4.762061 5.655925 6.566947 7.910953 7.942648 3.974646 5.392580 5.754191 5.011030 9.141315 0.000000 6.827671 3.600881 5.329817 2.140277 4.879187 6.553346 6.237462 7.668996 4.159379 7.450229 4.502029 2.805629 3.245156 6.513193 5.149062 8.676075 2.793995 1.104725 7.887823 8.876260 5.119328 4.129258 2.165292 2.671168 4.420859 6.518018 6.988080 8.054580 8.557629 4.472887 5.236408 5.814863 6.167058 9.610697 2.211241 0.000000 7.948066 2.228399 4.830214 2.077428 4.642371 6.215899 6.028489 7.249552 4.497231 7.149895 3.980787 3.404721 2.460126 6.438133 5.778060 8.409663 4.029219 1.105735 7.813558 8.707595 6.140635 5.423489 2.163952 3.260599 3.944289 6.483689 6.523030 7.393004 8.240484 4.358826 4.470177 5.852862 6.660043 9.295871 3.732271 1.792321 0.000000 6.546325 8.152167 5.927933 6.965528 4.707139 6.213203 3.452262 5.460820 5.200637 3.940446 7.185684 6.341466 7.353319 2.176238 5.050347 3.437420 7.155827 7.614135 1.095382 2.184023 6.053631 7.040225 6.815296 7.080899 4.804171 6.315032 7.265498 5.894205 5.944390 7.566140 7.996034 2.503924 4.434545 4.345634 8.099004 8.307346 8.311574 0.000000 7.362662 9.067956 6.206189 8.220782 5.461236 5.955654 3.935084 4.726977 6.224628 3.455348 7.659303 7.583010 8.263300 3.436171 5.950406 2.177283 8.503310 9.175846 2.183446 1.095686 7.096872 8.302076 8.663332 9.170461 5.872542 6.120831 6.862007 5.062055 4.821753 8.035199 8.258617 4.344219 5.032972 2.505490 9.538671 9.926013 9.767443 2.520738 0.000000 2.923990 6.864208 6.169426 4.653319 5.487210 6.543238 6.289095 7.551213 3.946634 7.221139 5.844823 3.450925 5.761758 6.468076 3.448619 8.167001 2.182396 5.125060 7.515513 8.307043 2.179753 1.093442 5.572064 5.506574 5.888391 5.777492 7.191066 8.448765 7.964459 5.094837 6.820548 6.026237 4.346148 8.981843 2.503005 4.619754 6.110521 7.900202 9.202816 0.000000 7.526062 3.647829 4.791166 2.828469 3.947788 6.212774 4.861345 6.779145 4.068076 6.172096 4.722233 3.565496 3.497323 4.757783 5.241210 7.159284 4.427040 2.221172 5.988289 7.092386 5.845084 5.518049 1.100035 2.131391 2.962231 6.535924 6.858350 6.939949 7.823349 5.285577 5.456312 3.965516 5.892840 8.167678 4.578140 3.122150 2.565434 6.262918 8.059642 6.334749 0.000000 7.618033 5.887686 6.827063 4.493194 5.700917 8.115892 6.381102 8.645883 5.316240 7.793450 6.771348 4.717673 5.593423 5.841800 6.058248 8.585312 4.938021 3.539585 6.871035 8.196354 6.224241 5.717756 2.143949 1.095384 4.926544 8.194019 8.887409 8.986422 9.600087 7.063646 7.641430 4.788366 6.747920 9.667369 4.906225 3.763616 4.175915 6.798354 9.043415 6.222917 2.482245 0.000000 7.029795 5.565427 6.775220 3.903218 5.828783 8.005600 6.806040 8.826323 5.062000 8.191828 6.382587 4.065466 5.181374 6.548107 5.753758 9.163819 3.850476 2.806285 7.735476 8.975929 5.592857 4.716370 2.145255 1.097582 5.242573 7.922535 8.679135 9.272849 9.723571 6.426854 7.260924 5.573217 6.655749 10.213064 3.485846 2.476827 3.580494 7.825989 9.907638 5.030301 3.117904 1.866943 0.000000 C20H19ClN2O 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 0 319.6797999999998 AuxInfo=1/0/N:24,23,20,19,16,14,22,17,8,18,6,15,11,10,21,7,9,12,13,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:43ClO1NNCCC3CC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s5;s7s8;s3;s4s9;s2s4s11;s7;s9;s10;s12;s4;s14;s16s19;s1s15;s17s21;s18;s23;s5;s6;s6;s8;s8;s11;s11;s14;s15;s16;s17;s18;s18;s19;s20;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2483957 0.1943719 0.1500905 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= 17391 NPrTT= 88131 LenC2= 15435 LenP2D= 48984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.66D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1416.55561234525 -1416.48627660696 0.069335738295 -1416.73578188121 -0.249505274257 -1416.85457451011 -0.118792628896 -1416.92424659510 -0.069672084991 -1416.92922879618 -0.004982201078 -1416.93032493701 -0.001096140836 -1416.93054891982 -0.000223982805 -1416.93056277824 -0.000013858422 -1416.93087779410 -0.000315015856 -1416.93088246057 -0.000004666469 -1416.93087801305 0.000004447516 -1416.93088465105 -0.000006637996 -1416.93088500852 -0.000000357476 -1416.93088501452 -0.000000005996 -1416.93088501515 -0.000000000632 -1416.93088501519 -0.000000000037 -1416.93088501521 -0.000000000020 -1416.93088502 18 1.410786892336e+03 -7.653906706025e+03 2.658145809386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652464 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= 810000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.08D+02 1.19D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.34D+02 1.70D+00. 129 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 5.57D-01 1.47D-01. 129 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 3.92D-04 1.68D-03. 94 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 8.40D-08 2.00D-05. 12 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.01D-11 2.57D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 3.71D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 625 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.205 -1.941 241.760 1.454 21.198 197.805 473.426 -16.278 487.008 8.527 59.714 349.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10425.500S Tue Nov 7 22:39:21 2017 -100.70728 -18.74438 -14.05185 -14.00626 -10.00975 -9.97491 -9.96604 -9.95069 -9.94503 -9.93671 -9.93525 -9.93185 -9.93092 -9.92942 -9.92691 -9.91955 -9.91918 -9.91872 -9.90930 -9.90857 -9.90823 -9.90705 -9.90661 -9.90530 -9.18628 -7.01203 -6.99834 -6.99796 -0.95939 -0.88171 -0.85822 -0.81557 -0.78449 -0.76796 -0.72999 -0.72484 -0.71522 -0.69003 -0.67937 -0.67135 -0.65706 -0.62827 -0.60327 -0.57554 -0.57000 -0.55746 -0.54500 -0.52471 -0.51384 -0.49676 -0.47591 -0.47155 -0.45070 -0.44782 -0.43771 -0.43151 -0.42875 -0.42008 -0.41025 -0.40291 -0.40061 -0.39914 -0.39423 -0.38642 -0.37009 -0.36510 -0.36295 -0.35954 -0.35094 -0.34819 -0.34587 -0.33873 -0.33273 -0.33165 -0.32838 -0.31841 -0.30998 -0.30149 -0.29475 -0.28958 -0.27355 -0.25344 -0.24985 -0.24288 -0.22439 -0.22059 -0.21552 -0.20587 -0.17568 -0.06612 -0.06179 -0.04436 -0.04248 -0.03672 -0.03058 -0.01963 0.06276 0.07261 0.08078 0.08376 0.08571 0.09174 0.09681 0.09856 0.10589 0.11346 0.11510 0.12271 0.12575 0.12894 0.13332 0.13860 0.14423 0.14901 0.15191 0.15582 0.16016 0.16419 0.16561 0.16770 0.17817 0.18012 0.19028 0.19459 0.20181 0.20602 0.20858 0.21419 0.22253 0.22491 0.23123 0.24011 0.24278 0.24982 0.25320 0.26153 0.26985 0.27427 0.27791 0.28659 0.29092 0.29840 0.29895 0.30942 0.31153 0.31505 0.32032 0.32443 0.33218 0.33479 0.33873 0.34386 0.34950 0.35675 0.36311 0.36550 0.36700 0.37465 0.37688 0.38654 0.39129 0.39266 0.39621 0.39916 0.40828 0.41325 0.41956 0.42232 0.42845 0.43417 0.44514 0.45164 0.45557 0.46308 0.46550 0.47584 0.48359 0.48958 0.49368 0.50811 0.51369 0.51979 0.53353 0.53389 0.53778 0.54682 0.55907 0.56546 0.57326 0.58540 0.59027 0.61133 0.62203 0.62887 0.63077 0.64316 0.65422 0.66798 0.68284 0.68822 0.70147 0.70953 0.73436 0.73724 0.74789 0.76243 0.76534 0.77473 0.79873 0.80703 0.81235 0.84000 0.84500 0.87230 0.88586 0.89648 0.90950 0.91920 0.92501 0.94231 0.94826 0.96487 0.97350 0.98362 0.99141 0.99510 0.99928 1.01877 1.04055 1.05327 1.05687 1.07647 1.08570 1.10397 1.11557 1.11688 1.13166 1.13887 1.15742 1.16095 1.16919 1.19834 1.20091 1.21818 1.23310 1.25649 1.28572 1.31229 1.33161 1.36287 1.37003 1.40266 1.45274 1.47801 1.54030 1.55735 1.68029 1.69714 5.87218 5.90501 5.90806 8.81690 22.28000 22.37650 22.39753 22.47251 22.53243 22.54344 22.57334 22.57968 22.58215 22.59779 22.61905 22.65912 22.67584 22.67772 22.68481 22.69367 22.71588 22.74043 22.77994 22.79378 31.54092 31.57634 41.55431 217.72056 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 Cl O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.057035 -0.238253 -0.055185 -0.242979 -0.361815 -0.419248 0.243332 -0.546234 0.367009 0.245257 -0.493661 0.313335 0.106429 -0.373434 -0.315098 -0.391619 -0.365798 -0.461613 -0.255916 -0.245784 -0.161901 -0.243416 -0.010528 -0.565112 0.274427 0.214282 0.228105 0.242081 0.213544 0.217003 0.262446 0.247213 0.290585 0.234981 0.242358 0.209375 0.269686 0.230021 0.228084 0.258718 0.233201 0.221167 0.211991 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 Cl O N N C C C C C C C C C C C C C C C C C C C C -0.057035 -0.238253 -0.055185 -0.242979 -0.087388 0.023139 0.243332 -0.090609 0.367009 0.245257 -0.014212 0.313335 0.106429 -0.126221 -0.024513 -0.156638 -0.123440 0.017448 -0.025895 -0.017700 -0.161901 0.015303 0.222673 -0.131955 0.00000 -1.41934952e-01 7.58506332e-01 2.64115705e-02 2.67205390e+02 -1.94103097e+00 2.41760136e+02 1.45357015e+00 2.11979313e+01 1.97805349e+02 -6.1700 -0.0018 -0.0017 -0.0015 2.2298 5.3017 10.4734 43.9347 44.9043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8305 43.9108 44.8857 49.4165 66.3583 85.3176 94.4519 120.1309 147.0963 162.8402 191.3125 221.5031 233.9923 239.6249 285.7313 300.8071 316.5938 327.4174 335.0793 351.4475 392.1866 408.5782 419.5370 436.0827 456.1372 476.4192 479.3369 507.0251 514.6443 528.1000 568.3762 575.0304 613.8697 629.1860 650.3505 674.2328 694.1603 727.9368 742.4875 750.6420 756.1894 784.3258 810.9180 821.1656 853.5543 868.6810 880.2463 891.9647 909.3119 918.4179 931.4542 946.3283 952.1937 957.6264 970.8230 989.5985 991.8088 1001.1345 1007.2945 1036.7255 1055.6860 1057.5786 1081.7419 1091.9777 1116.1186 1128.5212 1132.5683 1138.3371 1166.6339 1175.2765 1192.2396 1202.4868 1214.3608 1221.1733 1236.6092 1251.2036 1251.7457 1264.8686 1275.4306 1283.5950 1300.6625 1320.4137 1330.5495 1342.9534 1350.0607 1355.1781 1373.5288 1385.4497 1386.6806 1404.5971 1429.1660 1441.0804 1444.5824 1463.4893 1466.0024 1467.0785 1481.1213 1491.0470 1572.0566 1589.8773 1594.6489 1605.1328 1615.7282 1659.8234 2863.8109 2872.9925 2972.6240 2981.3415 3003.0387 3033.4465 3038.3259 3061.6974 3065.8181 3087.8945 3104.2494 3115.0185 3119.2007 3139.7082 3148.8213 3159.8829 3161.5008 3175.1138 3199.1537 3.6968 4.2243 5.4503 5.3825 6.0268 2.7922 6.1169 4.7295 3.9598 4.0639 4.6019 3.6984 4.5581 2.8885 3.9655 3.7834 7.0581 4.3095 3.4542 3.9254 3.7262 4.0446 2.6692 2.9231 3.2211 4.4766 3.8757 3.9332 4.2540 4.1320 3.1032 4.1549 2.6401 5.2909 4.5182 3.7440 3.8435 4.4636 4.7310 1.5542 3.8220 2.4677 2.3516 1.6023 3.0797 2.3732 1.5910 1.8835 2.1896 2.2303 2.3383 1.3670 1.3214 1.4461 2.2025 1.3278 1.9203 1.7861 1.6997 2.4618 2.2649 2.9858 1.9980 2.7663 3.1335 2.3362 2.3576 1.9051 1.7215 1.0667 1.3256 1.6014 1.7537 1.7115 1.8572 1.3755 1.6615 1.7519 1.3708 1.2516 1.4582 1.3502 1.7767 1.5602 1.7532 1.6845 3.9904 6.0146 1.5461 3.6213 1.1883 2.2040 1.1633 1.6940 1.1231 1.3949 1.0965 2.4962 7.9840 7.5571 7.0194 8.2050 6.3950 4.6276 1.0709 1.0704 1.0825 1.0605 1.0583 1.0906 1.0988 1.1023 1.0888 1.0610 1.0945 1.0867 1.0894 1.0929 1.0887 1.0920 1.1004 1.0968 1.1142 0.0001 0.0048 0.0065 0.0077 0.0156 0.0120 0.0322 0.0402 0.0505 0.0635 0.0992 0.1069 0.1470 0.0977 0.1907 0.2017 0.4168 0.2722 0.2285 0.2857 0.3377 0.3978 0.2768 0.3275 0.3949 0.5987 0.5247 0.5957 0.6638 0.6790 0.5907 0.8094 0.5862 1.2341 1.1259 1.0028 1.0912 1.3935 1.5367 0.5160 1.2877 0.8944 0.9111 0.6366 1.3220 1.0551 0.7263 0.8829 1.0667 1.1084 1.1953 0.7213 0.7059 0.7813 1.2231 0.7661 1.1129 1.0547 1.0161 1.5590 1.4872 1.9676 1.3775 1.9435 2.2998 1.7530 1.7817 1.4545 1.3804 0.8681 1.1102 1.3643 1.5237 1.5038 1.6733 1.2688 1.5338 1.6514 1.3138 1.2150 1.4534 1.3870 1.8533 1.6579 1.8827 1.8227 4.4355 6.8020 1.7516 4.2093 1.4300 2.6968 1.4303 2.1377 1.4221 1.7689 1.4172 3.2698 11.6254 11.2547 10.5167 12.4553 9.8362 7.5116 5.1747 5.2055 5.6356 5.5540 5.6230 5.9125 5.9766 6.0879 6.0294 5.9606 6.2143 6.2125 6.2450 6.3474 6.3600 6.4243 6.4802 6.5146 6.7188 0.0616 0.1414 0.1283 0.6209 2.5467 0.1371 1.5648 1.2419 0.0912 0.3017 0.6817 0.8663 0.6058 4.6094 1.4632 4.7722 3.9770 1.9286 5.6343 2.8722 1.7397 4.6230 1.4032 2.9551 8.5440 4.8943 15.0833 3.3010 6.6390 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