Gaussian 09 GINC-KIMIK2132 CBGUSER 000019447 EM64L-G09RevD.01 27-Apr-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 287.6363999999998 0 1 AuxInfo=1/0/N:12,16,13,14,20,10,11,21,18,17,9,8,19,15,6,7,1,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,19.2,20.1,21.1/rA:34ClO1O1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s7;s3s6;s8;s8;s9;s10;s11;s5;s13s14;s15;s15;s1s17;s18;s19s20;s6;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29928.inp" -scrdir="/scratch/" chk=000019447.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 000019447 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 19 7 9 5 6 15 7 9 22 8 10 11 12 13 23 14 24 25 26 27 16 28 16 29 17 18 30 19 31 20 32 21 21 33 34 1.721 1.2299 1.2309 1.2478 1.4665 1.4049 1.5204 1.5154 1.0968 1.4937 1.3754 1.3755 1.5071 1.3949 1.0839 1.3949 1.0856 1.0928 1.0927 1.0935 1.3949 1.0862 1.3948 1.0861 1.3917 1.3917 1.086 1.395 1.0877 1.3949 1.0866 1.3947 1.3949 1.0861 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 4 7 7 9 2 2 6 7 7 10 3 3 6 8 8 13 8 8 14 9 9 9 25 25 26 10 10 16 11 11 16 5 5 17 13 13 14 15 15 19 15 15 20 1 1 17 18 18 21 19 19 20 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 15 7 9 22 9 22 22 6 8 8 10 11 11 6 12 12 13 23 23 14 24 24 25 26 27 26 27 27 16 28 28 16 29 29 17 18 18 14 30 30 19 31 31 20 32 32 17 21 21 21 33 33 20 34 34 111.4915 109.5397 107.457 105.2591 112.384 114.8733 109.3318 107.581 122.0948 118.7151 119.1896 118.5744 118.5697 122.8559 122.2256 121.011 116.7504 118.5724 123.3432 118.0765 118.5678 122.1965 119.2348 109.6192 109.5762 109.6964 110.2572 108.844 108.8298 120.0014 120.0194 119.9789 120.0054 120.0075 119.9871 119.7873 119.753 120.4597 119.997 119.9983 120.0047 119.77 119.9026 120.3274 119.7632 120.7149 119.5218 120.026 119.9767 119.9973 120.0073 119.9835 120.0092 120.0024 120.8125 119.1851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 4 4 4 4 9 9 22 22 4 4 7 7 22 22 2 2 6 6 7 7 11 11 7 7 10 10 3 3 3 6 6 6 8 8 23 23 8 8 24 24 10 10 28 28 11 11 29 29 5 5 18 18 5 5 17 17 15 15 31 31 15 15 32 32 1 1 17 17 18 18 33 33 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 6 6 6 15 15 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 15 7 9 22 17 18 2 8 2 8 2 8 3 12 3 12 3 12 10 11 10 11 13 23 13 23 14 24 14 24 25 26 27 25 26 27 16 28 16 28 16 29 16 29 14 30 14 30 13 30 13 30 19 31 19 31 20 32 20 32 1 21 1 21 21 33 21 33 20 34 20 34 19 34 19 34 179.9409 -148.2181 88.9059 -27.8991 90.0637 -89.9978 -122.1337 58.1318 -5.3966 174.8688 115.6326 -64.1019 33.5702 -147.729 -84.4136 94.2872 153.6037 -27.6955 -149.7454 30.2823 29.9982 -149.9741 -179.9875 1.0502 -0.0163 -178.9787 179.9891 0.343 0.018 -179.6281 119.9041 -118.9721 0.4442 -58.8134 62.3103 -178.2734 0.0021 -179.7989 179.0196 -0.7814 -0.0053 -179.9298 179.6514 -0.2731 0.0098 -179.9729 179.8109 -0.1718 -0.0082 179.9745 179.9163 -0.1009 179.9353 -0.0127 -0.0027 -179.9508 -179.9452 0.0293 -0.0071 179.9674 179.9844 0.0101 -0.0678 179.9579 0.0096 -179.9994 -179.9651 0.0258 -179.9819 0.0227 -0.0076 179.997 -0.0023 179.9932 -179.9933 0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10570 LenP2D= 33657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00234 0.00669 0.00794 0.00965 0.01395 0.02021 0.02112 0.02150 0.02151 0.02156 0.02157 0.02157 0.02157 0.02158 0.02163 0.02175 0.02183 0.02207 0.02235 0.02273 0.02310 0.02353 0.02380 0.02883 0.03208 0.05829 0.06515 0.07023 0.07391 0.08439 0.09377 0.15205 0.15493 0.15889 0.15980 0.15991 0.16001 0.16002 0.16003 0.16005 0.16039 0.16049 0.16185 0.19133 0.20660 0.21701 0.21945 0.21997 0.22057 0.23498 0.23534 0.23628 0.24799 0.24986 0.25390 0.25642 0.27360 0.28326 0.29767 0.30226 0.31214 0.31896 0.32084 0.33721 0.34088 0.34399 0.34475 0.34738 0.35109 0.35169 0.35222 0.35262 0.35264 0.35275 0.35322 0.35445 0.35737 0.40342 0.42382 0.42453 0.42586 0.43060 0.45028 0.46119 0.46414 0.46466 0.46823 0.47283 0.47779 0.48225 0.49859 0.50519 0.87610 0.89850 0.90120 RFO step: Lambda=-4.01673393D-07. 1 2 3 0.00214455 0.00000202 0.00000000 0.00000128 0.00000057 0.00000057 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 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 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 3.44809 2.38777 2.36757 2.44927 2.82577 2.72597 2.93803 2.94439 2.10119 2.82650 2.69005 2.69072 2.86736 2.66584 2.06952 2.65894 2.06919 2.08962 2.08904 2.08061 2.67284 2.06964 2.67757 2.06961 2.68852 2.67656 2.07063 2.64525 2.06624 2.66700 2.06782 2.67229 2.67083 2.06830 2.06694 1.95286 2.00434 1.87522 1.90126 1.92851 1.98362 1.92190 1.85375 2.09180 2.12430 2.06681 2.14475 2.05643 2.08191 2.10033 2.14131 2.03972 2.09509 2.10582 2.08196 2.10254 2.06330 2.11735 1.89553 1.95275 1.91239 1.86808 1.90841 1.92560 2.09911 2.09072 2.09335 2.09344 2.09484 2.09491 2.16186 2.01159 2.10966 2.09423 2.09414 2.09481 2.05774 2.08671 2.13873 2.08934 2.07078 2.12305 2.07910 2.06590 2.13819 2.09953 2.09887 2.08478 2.07187 2.09891 2.11240 -3.11600 -2.08939 2.03780 0.00768 0.05998 -3.09373 -1.64085 1.47563 0.46388 -2.70282 2.54107 -0.62563 -0.33919 2.86549 -2.42921 0.77547 1.73823 -1.34028 3.04000 -0.08595 -0.07599 3.08125 -3.13294 -0.01866 -0.00721 3.10707 3.13820 -0.00163 0.01167 -3.12816 1.78092 -2.44409 -0.30268 -1.42537 0.63281 2.77422 -0.00230 3.13506 -3.11695 0.02041 -0.00656 3.13682 3.13321 -0.00660 0.00750 -3.13774 -3.12985 0.00809 -0.00306 -3.14101 3.13674 -0.00120 3.13669 -0.00059 0.00786 -3.12943 -3.13884 -0.00098 -0.00896 3.12889 3.14150 -0.00244 -0.00453 3.13471 0.00448 -3.14087 -3.13326 0.00458 3.13740 0.00002 -0.00186 -3.13924 0.00084 3.13819 -3.13703 0.00031 0.00004 -0.00007 0.00001 0.00007 -0.00024 -0.00019 0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00001 0.00000 0.00003 0.00000 0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00008 -0.00018 -0.00004 0.00003 0.00002 0.00003 -0.00004 0.00000 0.00006 0.00007 -0.00013 -0.00007 0.00005 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00008 0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00001 -0.00035 -0.00005 0.00004 0.00004 -0.00002 0.00001 -0.00004 -0.00001 0.00012 0.00001 -0.00005 -0.00001 -0.00002 -0.00007 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00013 0.00003 -0.00013 -0.00001 0.00017 0.00012 -0.00004 -0.00010 -0.00013 0.00011 0.00001 0.00002 0.00000 -0.00001 0.00007 -0.00014 0.00007 0.00003 0.00003 -0.00006 -0.00002 0.00002 0.00000 0.00031 -0.00017 -0.00010 0.00025 -0.00011 -0.00018 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00008 -0.00007 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00010 0.00011 0.00003 -0.00008 0.00005 0.00007 -0.00006 -0.00001 -0.00005 0.00003 0.00002 0.00004 -0.00006 0.00002 0.00056 -0.00021 -0.00027 -0.00024 0.00110 0.00118 0.00004 -0.00019 0.00002 -0.00022 -0.00006 -0.00029 0.00063 0.00061 0.00073 0.00070 0.00077 0.00075 0.00077 0.00072 0.00102 0.00096 -0.00004 -0.00001 0.00002 0.00004 0.00000 0.00002 -0.00005 -0.00003 0.00137 0.00177 0.00136 0.00140 0.00180 0.00139 0.00002 0.00000 -0.00001 -0.00002 0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00011 0.00011 0.00003 0.00003 -0.00012 -0.00024 -0.00005 -0.00017 0.00011 0.00005 0.00011 0.00005 -0.00002 0.00010 0.00011 0.00022 -0.00017 -0.00018 -0.00012 -0.00013 0.00010 0.00011 -0.00002 -0.00001 0.00009 -0.00007 0.00000 0.00015 -0.00049 -0.00036 0.00020 -0.00013 0.00008 -0.00011 -0.00001 0.00005 0.00006 0.00004 0.00004 0.00002 0.00001 -0.00009 0.00010 0.00004 0.00002 0.00001 0.00005 0.00001 0.00007 0.00009 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00005 0.00003 0.00001 0.00001 0.00009 -0.00055 0.00015 0.00027 0.00022 -0.00030 -0.00044 0.00011 0.00009 0.00022 -0.00030 -0.00022 0.00017 0.00006 0.00023 0.00007 -0.00033 -0.00004 -0.00006 0.00010 -0.00003 0.00000 0.00004 0.00000 0.00003 -0.00016 0.00013 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00005 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00006 0.00000 -0.00008 0.00008 0.00005 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00007 0.00005 0.00032 0.00122 0.00132 0.00091 -0.00031 0.00008 -0.00061 -0.00051 -0.00034 -0.00025 -0.00071 -0.00062 0.00049 0.00099 0.00030 0.00080 0.00095 0.00145 0.00023 0.00015 0.00013 0.00005 -0.00006 -0.00002 0.00002 0.00006 0.00003 0.00003 -0.00004 -0.00004 -0.00156 -0.00139 -0.00151 -0.00207 -0.00189 -0.00202 0.00000 0.00008 -0.00004 0.00005 0.00005 0.00003 0.00005 0.00003 0.00001 -0.00002 -0.00008 -0.00010 -0.00003 -0.00001 -0.00002 0.00001 0.00011 0.00005 -0.00030 -0.00036 0.00004 -0.00008 0.00042 0.00030 0.00011 -0.00002 0.00017 0.00004 -0.00021 -0.00012 -0.00008 0.00001 0.00009 -0.00002 0.00022 0.00010 -0.00010 0.00001 -0.00019 -0.00008 0.00009 -0.00011 -0.00003 0.00016 -0.00084 -0.00041 0.00025 -0.00009 0.00006 -0.00009 -0.00004 0.00005 0.00018 0.00005 -0.00001 0.00001 -0.00002 -0.00016 0.00006 0.00003 -0.00002 0.00000 0.00005 -0.00001 0.00009 0.00007 -0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00004 0.00004 -0.00002 0.00000 -0.00004 -0.00052 0.00002 0.00026 0.00039 -0.00018 -0.00048 0.00001 -0.00004 0.00033 -0.00029 -0.00021 0.00016 0.00005 0.00030 -0.00007 -0.00026 -0.00001 -0.00003 0.00004 -0.00005 0.00002 0.00003 0.00031 -0.00013 -0.00025 0.00037 -0.00007 -0.00021 -0.00001 0.00004 -0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00013 0.00017 0.00003 -0.00015 0.00013 0.00012 -0.00012 0.00000 -0.00006 0.00004 0.00003 0.00007 -0.00013 0.00006 0.00089 0.00101 0.00106 0.00067 0.00080 0.00126 -0.00056 -0.00070 -0.00033 -0.00047 -0.00077 -0.00091 0.00112 0.00160 0.00102 0.00150 0.00172 0.00220 0.00100 0.00087 0.00115 0.00102 -0.00010 -0.00004 0.00004 0.00010 0.00003 0.00006 -0.00009 -0.00007 -0.00020 0.00038 -0.00015 -0.00067 -0.00009 -0.00062 0.00001 0.00008 -0.00005 0.00002 0.00010 0.00006 0.00008 0.00004 -0.00001 -0.00003 -0.00008 -0.00010 -0.00005 -0.00002 -0.00001 0.00001 0.00022 0.00016 -0.00027 -0.00033 -0.00008 -0.00032 0.00037 0.00013 0.00022 0.00003 0.00028 0.00009 -0.00023 -0.00002 0.00002 0.00023 -0.00008 -0.00021 0.00010 -0.00002 0.00000 0.00012 -0.00021 -0.00009 3.44818 2.38766 2.36754 2.44943 2.82493 2.72556 2.93828 2.94430 2.10125 2.82641 2.69001 2.69077 2.86755 2.66589 2.06951 2.65895 2.06917 2.08946 2.08911 2.08064 2.67283 2.06964 2.67762 2.06961 2.68861 2.67664 2.07062 2.64521 2.06626 2.66696 2.06783 2.67233 2.67087 2.06828 2.06693 1.95282 2.00382 1.87525 1.90153 1.92889 1.98344 1.92142 1.85376 2.09176 2.12463 2.06651 2.14454 2.05659 2.08195 2.10063 2.14124 2.03947 2.09508 2.10579 2.08200 2.10249 2.06331 2.11738 1.89584 1.95262 1.91214 1.86846 1.90833 1.92539 2.09909 2.09076 2.09332 2.09345 2.09486 2.09487 2.16189 2.01156 2.10968 2.09424 2.09413 2.09481 2.05771 2.08657 2.13890 2.08937 2.07063 2.12318 2.07922 2.06578 2.13819 2.09947 2.09890 2.08481 2.07193 2.09878 2.11246 -3.11511 -2.08838 2.03885 0.00835 0.06077 -3.09247 -1.64142 1.47493 0.46356 -2.70329 2.54030 -0.62654 -0.33807 2.86709 -2.42819 0.77697 1.73995 -1.33808 3.04100 -0.08508 -0.07484 3.08226 -3.13304 -0.01870 -0.00717 3.10717 3.13823 -0.00157 0.01158 -3.12823 1.78072 -2.44371 -0.30283 -1.42604 0.63271 2.77360 -0.00229 3.13514 -3.11700 0.02043 -0.00647 3.13688 3.13328 -0.00656 0.00749 -3.13777 -3.12993 0.00799 -0.00311 -3.14103 3.13673 -0.00119 3.13691 -0.00043 0.00759 -3.12975 -3.13891 -0.00130 -0.00859 3.12902 -3.14146 -0.00241 -0.00425 3.13480 0.00425 -3.14089 -3.13324 0.00481 3.13731 -0.00019 -0.00176 -3.13926 0.00084 3.13831 -3.13724 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000037 0.007450 0.002144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.494581e-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 1 2 3 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 19 7 9 5 6 15 7 9 22 8 10 11 12 13 23 14 24 25 26 27 16 28 16 29 17 18 30 19 31 20 32 21 21 33 34 1.8247 1.2636 1.2529 1.2961 1.4953 1.4425 1.5547 1.5581 1.1119 1.4957 1.4235 1.4239 1.5173 1.4107 1.0951 1.4071 1.095 1.1058 1.1055 1.101 1.4144 1.0952 1.4169 1.0952 1.4227 1.4164 1.0957 1.3998 1.0934 1.4113 1.0942 1.4141 1.4133 1.0945 1.0938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 4 7 7 9 2 2 6 7 7 10 3 3 6 8 8 13 8 8 14 9 9 9 25 25 26 10 10 16 11 11 16 5 5 17 13 13 14 15 15 19 15 15 20 1 1 17 18 18 21 19 19 20 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 15 7 9 22 9 22 22 6 8 8 10 11 11 6 12 12 13 23 23 14 24 24 25 26 27 26 27 27 16 28 28 16 29 29 17 18 18 14 30 30 19 31 31 20 32 32 17 21 21 21 33 33 20 34 34 111.8906 114.8402 107.4423 108.9344 110.4953 113.6528 110.117 106.2118 119.8513 121.7133 118.4193 122.885 117.8245 119.2845 120.3403 122.6878 116.8676 120.0396 120.6546 119.2876 120.4667 118.2181 121.3152 108.6058 111.8843 109.5718 107.0332 109.3437 110.3288 120.2699 119.7897 119.9399 119.9452 120.0253 120.0295 123.8657 115.2559 120.8748 119.9905 119.9853 120.0239 117.9001 119.5594 122.54 119.7106 118.6471 121.6419 119.1234 118.3673 122.5092 120.2944 120.2561 119.4491 118.7091 120.2587 121.0317 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 5 4 4 4 4 9 9 22 22 4 4 7 7 22 22 2 2 6 6 7 7 11 11 7 7 10 10 3 3 3 6 6 6 8 8 23 23 8 8 24 24 10 10 28 28 11 11 29 29 5 5 18 18 5 5 17 17 15 15 31 31 15 15 32 32 1 1 17 17 18 18 33 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 6 6 6 15 15 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 15 7 9 22 17 18 2 8 2 8 2 8 3 12 3 12 3 12 10 11 10 11 13 23 13 23 14 24 14 24 25 26 27 25 26 27 16 28 16 28 16 29 16 29 14 30 14 30 13 30 13 30 19 31 19 31 20 32 20 32 1 21 1 21 21 33 21 33 20 34 20 34 19 34 19 -178.5337 -119.7132 116.7571 0.4403 3.4364 -177.2574 -94.014 84.5473 26.5786 -154.8602 145.5927 -35.8461 -19.4343 164.1802 -139.1835 44.431 99.5932 -76.7923 174.179 -4.9245 -4.3541 176.5424 -179.5042 -1.0692 -0.4132 178.0218 179.8056 -0.0933 0.6687 -179.2302 102.0392 -140.0362 -17.3423 -81.6674 36.2571 158.9511 -0.1317 179.6257 -178.5881 1.1693 -0.3761 179.7264 179.5196 -0.3779 0.4297 -179.7792 -179.3273 0.4638 -0.1754 -179.9664 179.7221 -0.0689 179.7194 -0.034 0.4505 -179.3029 -179.842 -0.0563 -0.5133 179.2724 -180.0051 -0.14 -0.2596 179.6056 0.2566 -179.9583 -179.5225 0.2626 179.7597 0.0011 -0.1065 -179.8651 0.0482 179.8048 -179.7386 -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 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 0 287.6363999999998 AuxInfo=1/0/N:12,16,13,14,20,10,11,21,18,17,9,8,19,15,6,7,1,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,19.2,20.1,21.1/rA:34ClO1O1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s7;s3s6;s8;s8;s9;s10;s11;s5;s13s14;s15;s15;s1s17;s18;s19s20;s6;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.597921 0.000000 6.217525 3.348270 0.000000 5.605534 3.380073 2.678287 0.000000 5.120775 4.499626 3.325986 1.247817 0.000000 6.905129 2.410622 2.408559 1.466481 2.246871 0.000000 7.895348 1.229884 3.257407 2.408268 3.460851 1.520357 0.000000 8.323511 2.347152 4.608831 2.993453 3.893944 2.599582 1.493725 0.000000 6.859641 2.833129 1.230906 2.370009 2.968947 1.515449 2.558568 3.936081 0.000000 8.381141 3.520598 5.285421 3.213772 3.703949 2.968781 2.467465 1.375433 4.462291 0.000000 8.954096 2.809510 5.445910 4.015538 5.015868 3.790397 2.467488 1.375532 4.970128 2.415943 0.000000 8.005889 3.541116 2.387086 3.699740 4.045828 2.573743 3.466843 4.828665 1.507146 5.218716 5.924325 0.000000 9.087865 4.689516 6.612629 4.375370 4.749456 4.339384 3.746548 2.381769 5.842175 1.394913 2.789709 6.606790 0.000000 9.618819 4.182149 6.741597 4.993989 5.830669 4.937961 3.746552 2.381804 6.238667 2.789663 1.394921 7.177182 2.415849 0.000000 3.995668 5.534138 4.187704 2.168742 1.404900 3.508982 4.516938 4.726098 4.147994 4.509810 5.637538 5.330529 5.292122 6.280904 0.000000 9.681432 4.953722 7.244582 5.142984 5.718118 5.159018 4.243922 2.750198 6.605735 2.416026 2.416009 7.469149 1.394854 1.394770 6.128894 0.000000 2.703772 6.266691 4.242611 3.027079 2.419351 4.336227 5.414093 5.835230 4.551924 5.798871 6.662573 5.736272 6.626707 7.394328 1.391718 7.378286 0.000000 4.510850 6.165774 5.409701 3.026084 2.418909 4.334483 5.059863 4.847570 5.269330 4.402061 5.613574 6.449186 4.824587 5.950666 1.391692 5.594105 2.416066 0.000000 1.720980 7.444519 5.501743 4.257266 3.694155 5.643861 6.596817 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3.006902 2.434203 3.868381 4.755720 2.620476 3.054551 4.308340 1.517343 5.061657 5.167502 0.000000 8.776531 4.865952 6.843567 4.754395 4.578790 4.425363 3.845906 2.454998 5.896060 1.410700 2.826277 6.365320 0.000000 9.578699 4.238580 7.432356 5.613107 5.967519 5.077226 3.803787 2.457408 6.333340 2.833785 1.407053 6.446711 2.451874 0.000000 4.105309 5.420531 4.398198 2.309022 1.442521 3.649658 4.570308 4.906055 4.561922 4.479347 6.140119 6.024406 5.443367 6.874294 0.000000 9.565700 5.081577 7.725946 5.699102 5.739014 5.285751 4.330966 2.836297 6.687126 2.449937 2.444950 6.964129 1.414408 1.416907 6.575779 0.000000 2.788368 5.598254 4.653832 2.780700 2.528282 4.273630 5.021584 5.531202 4.983898 5.386795 6.617896 6.465904 6.368141 7.438678 1.422704 7.331101 0.000000 4.629190 6.648395 5.511152 3.570595 2.414633 4.727569 5.673333 5.767850 5.681806 5.025306 7.002958 7.103957 5.745388 7.535236 1.416375 6.983871 2.469482 0.000000 1.824652 6.936271 5.915311 4.175002 3.772538 5.665429 6.381989 6.789674 6.347018 6.543893 7.812659 7.839645 7.377297 8.523326 2.418125 8.329196 1.399807 2.804648 0.000000 4.105637 7.812585 6.618978 4.750996 3.723319 6.029702 6.916809 6.998398 6.918725 6.272571 8.152294 8.383124 6.871833 8.621225 2.445276 8.044863 2.845956 1.411316 2.432573 0.000000 2.789440 7.949415 6.804110 5.005410 4.265635 6.435699 7.232733 7.456434 7.215916 6.951841 8.525003 8.718733 7.624593 9.082028 2.826274 8.673987 2.467160 2.449849 1.414117 1.413345 0.000000 7.474301 3.280849 2.991804 2.153289 2.373369 1.111902 2.200610 2.758836 2.152063 2.704344 4.131035 2.972532 4.041427 5.104397 3.815453 5.069535 4.746410 4.613361 6.081556 6.000023 6.637404 0.000000 7.471922 4.064109 4.908627 2.912974 2.590132 2.651154 2.811648 2.194406 4.124396 1.095141 3.455735 4.899327 2.168163 3.928608 3.708080 3.436544 4.796745 4.149855 5.948343 5.468279 6.258648 2.114184 0.000000 9.038789 2.471484 6.208399 4.899356 5.696802 4.209744 2.663911 2.168115 5.108059 3.438990 1.094968 5.041305 3.920949 2.186383 6.693283 3.446769 6.999096 7.695287 8.215225 8.822306 9.065952 4.630546 4.349187 0.000000 8.896632 2.482000 3.026081 4.195169 5.263046 3.038911 2.980098 4.284587 2.143767 5.297140 4.893279 1.105781 6.559974 6.236331 6.466299 6.962298 6.734295 7.654400 8.105815 8.890297 9.101417 3.631463 5.330583 4.542617 0.000000 9.424097 3.201763 3.257842 4.203344 4.925190 2.760483 3.016148 3.963481 2.185141 4.611424 4.782243 1.105475 5.806687 5.939719 6.304330 6.381650 6.933942 7.260258 8.322262 8.609476 9.091929 2.761135 4.517091 4.773132 1.777914 0.000000 9.306552 4.042904 2.582179 4.636644 5.449255 3.522666 4.137827 5.393974 2.152633 6.073363 6.260738 1.101013 7.376779 7.528149 6.653568 8.019988 7.065749 7.692226 8.394965 8.937603 9.262050 3.781044 5.816531 6.109096 1.800423 1.811074 0.000000 9.000179 5.835457 7.388525 5.256937 4.814038 5.056031 4.733956 3.446689 6.530606 2.173643 3.921448 7.087473 1.095205 3.443960 5.547596 2.178595 6.599267 5.573865 7.489644 6.634516 7.531918 4.514748 2.490633 5.016093 7.401536 6.503205 8.043189 0.000000 10.353563 4.890799 8.336030 6.590756 7.011816 6.045223 4.672901 3.449516 7.219361 3.928974 2.172880 7.214664 3.444178 1.095191 7.878332 2.181796 8.355266 8.559241 9.406121 9.598807 9.998914 6.132867 5.023755 2.524210 6.885597 6.710053 8.285898 4.348577 0.000000 10.333357 6.153177 8.797264 6.721129 6.665670 6.354857 5.426600 3.932022 7.765065 3.441418 3.437376 8.022634 2.179515 2.182179 7.413511 1.095728 8.185886 7.686041 9.093506 8.666964 9.335269 6.081761 4.337604 4.355222 8.025619 7.394877 9.067706 2.508648 2.513249 0.000000 2.953501 4.907055 4.155942 2.494486 2.776933 3.929280 4.545275 5.259615 4.482543 5.401347 6.263104 5.909055 6.489460 7.222983 2.180474 7.324954 1.093410 3.453272 2.191243 3.939168 3.467180 4.630598 4.948019 6.484466 6.039537 6.487312 6.514400 6.891137 8.085191 8.247294 0.000000 5.723104 6.820612 5.697169 3.866297 2.579525 4.742513 5.724055 5.676464 5.746979 4.737021 6.948882 7.067270 5.360801 7.386376 2.165534 6.692191 3.448592 1.094244 3.898485 2.193061 3.451320 4.372973 3.768949 7.736598 7.716666 7.073002 7.647811 5.044715 8.441972 7.344635 4.337966 0.000000 4.961184 8.766166 7.528823 5.712725 4.592639 6.906179 7.806169 7.775364 7.816557 6.908594 8.921737 9.253013 7.363020 9.277202 3.440090 8.566245 3.940424 2.178615 3.425144 1.094497 2.171758 6.750807 6.079040 9.661551 9.817576 9.410139 9.787264 6.973201 10.255266 9.093208 5.033653 2.536888 0.000000 2.908274 8.970735 7.806713 6.077586 5.359355 7.519908 8.289296 8.489551 8.270193 7.974029 9.511414 9.778020 8.574058 10.020098 3.919945 9.589247 3.449901 3.446594 2.180569 2.188089 1.093776 7.730836 7.303451 10.043998 10.143974 10.174645 10.298845 8.435564 10.905182 10.196066 4.363788 4.367001 2.515359 0.000000 0.3586543 0.1505386 0.1263567 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10418 LenP2D= 32900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.59D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1335.78221664893 -1335.18826287457 0.593953774355 -1335.79132487315 -0.603061998577 -1336.13755762431 -0.346232751162 -1336.14351281203 -0.005955187715 -1336.17924782594 -0.035735013914 -1336.18121466318 -0.001966837235 -1336.18143397893 -0.000219315757 -1336.18147399480 -0.000040015871 -1336.18149036038 -0.000016365580 -1336.18149816791 -0.000007807525 -1336.18150261532 -0.000004447410 -1336.18148964251 0.000012972803 -1336.18148981489 -0.000000172377 -1336.18148978041 0.000000034484 -1336.18149000065 -0.000000220241 -1336.18149002819 -0.000000027538 -1336.18149002908 -0.000000000893 -1336.18149002918 -0.000000000102 -1336.18149002915 0.000000000030 -1336.18149002920 -0.000000000052 -1336.18149003 21 1.332285269495e+03 -6.429088490087e+03 2.113728240737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 4160749568 MDV= 3713827932 LenX= 3713827932 LenY= 3713767955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.58898847e-01 1.57035225e+00 -1.53075919e+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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035540450 -0.019063704 0.018125425 -0.018794164 -0.034697264 0.026880415 0.023078932 -0.004167420 0.026537305 -0.033065871 0.003274462 0.032931405 0.016574185 0.001268879 -0.037478832 -0.004748910 -0.001270026 -0.004845979 -0.002845938 0.018823918 -0.007474162 0.025115870 -0.044049598 -0.003703340 -0.021486247 -0.019277589 -0.009225658 0.003851037 0.021336141 -0.023333316 -0.015160258 0.014661642 0.022771478 0.002391153 -0.000275550 0.001686618 0.001481323 0.006382414 -0.013262959 -0.006114607 0.003395304 0.011427141 0.023913398 0.011712866 -0.001041248 -0.003185588 0.012626284 -0.002167852 0.005925498 -0.016229532 0.002141370 -0.009723980 0.012984004 -0.007432903 -0.026552781 0.013748152 -0.014098159 -0.001039357 0.004105216 -0.001278654 0.011877041 0.012181214 0.004511505 0.000616767 0.001894558 -0.009087733 0.004219023 -0.005568400 -0.003415407 0.001008860 -0.006963311 0.002427178 -0.008742856 0.000817360 -0.003476821 -0.001187148 0.001018419 -0.009958220 0.001664236 -0.003958090 0.002147230 0.000449268 0.003391670 -0.005533965 -0.002569026 0.002964978 0.004888627 -0.001681827 0.006340054 -0.000564295 -0.000228926 -0.004954480 0.001071290 -0.005871598 0.000640127 -0.002393785 0.000035189 0.005654774 -0.000042781 0.005256851 0.001252528 0.002269083 0.044049598 0.013760760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1336.22534881366 -1336.22574880918 -0.000399995519 -1336.22573878496 0.000010024220 -1336.22575220981 -0.000013424845 -1336.22594541056 -0.000193200751 -1336.22594477454 0.000000636022 -1336.22594576707 -0.000000992538 -1336.22594597415 -0.000000207079 -1336.22594607915 -0.000000105002 -1336.22594608756 -0.000000008401 -1336.22594608778 -0.000000000226 -1336.22594608786 -0.000000000075 -1336.22594608787 -0.000000000014 -1336.22594609 13 1.330701707708e+03 -6.344342336317e+03 2.072531630482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 4160749568 MDV= 3713827932 LenX= 3713827932 LenY= 3713767955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708460 -18.776183 -18.767107 -14.065661 -14.062999 -10.012056 -10.005506 -9.981859 -9.960243 -9.956839 -9.939204 -9.938615 -9.935064 -9.933816 -9.932347 -9.932251 -9.932235 -9.929535 -9.928768 -9.928006 -9.902564 -9.187444 -7.013288 -6.999492 -6.999048 -0.977751 -0.967715 -0.959731 -0.824116 -0.801131 -0.782198 -0.752690 -0.714132 -0.702573 -0.697812 -0.688913 -0.671636 -0.619792 -0.592382 -0.568602 -0.565012 -0.533928 -0.527786 -0.493330 -0.481241 -0.473336 -0.460764 -0.446547 -0.437947 -0.424077 -0.422234 -0.409669 -0.404453 -0.399221 -0.396221 -0.395216 -0.388834 -0.378121 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0.75437 0.54453 0.86902 0.86523 0.88808 0.01763 0.17703 0.14509 1.17441 0.81407 0.75782 0.54917 0.88345 0.82717 0.89555 0.11538 0.15608 0.17915 1.17451 0.81396 0.75143 0.65005 0.87420 0.87487 0.78229 0.02233 0.09913 0.02327 1.17441 0.81417 0.75781 0.51546 0.87676 0.85007 0.87998 0.04161 0.19083 0.08224 1.17441 0.81409 0.75802 0.53184 0.90568 0.83095 0.86806 0.18383 0.11927 0.04361 0.50425 0.23526 0.51357 0.21736 0.50993 0.21291 0.49686 0.21961 0.50613 0.26508 0.50508 0.24225 0.51513 0.25051 0.51482 0.24768 0.51491 0.24813 0.50283 0.18952 0.51116 0.23220 0.51405 0.24599 0.51067 0.22751 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 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.049438 -0.196360 -0.175491 -0.063976 -0.097144 -0.358917 0.127679 0.298772 0.191151 -0.330717 -0.346168 -0.762787 -0.256287 -0.227258 0.199245 -0.218133 -0.249353 -0.352247 -0.066046 -0.183355 -0.229759 0.260487 0.269072 0.277168 0.283524 0.228787 0.252670 0.234360 0.237499 0.236964 0.307647 0.256640 0.239959 0.261815 0.00000 -1.21093995e+00 1.94481352e+00 -1.17237441e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0779 4.9432 -2.9799 6.5413 -115.6610 -124.6140 -128.7777 7.5828 -4.5905 -2.0523 7.3566 -1.5965 -5.7601 7.5828 -4.5905 -2.0523 -145.9187 31.5637 -51.0607 -72.9645 71.9751 -22.9017 -53.5924 4.8498 -34.3655 -33.2313 -7338.4250 -2779.9926 -1134.2540 -216.5666 -518.8580 -226.6777 -147.2124 -281.7937 -124.3302 -1510.2258 -1473.5411 -649.3932 -42.6501 -64.4906 -97.0829 0 -1336.2259461 5.454E-9 6.011E-5 5.4694357,-1.1869264,-4.2825093,5.6375904,-3.412944,-1.5257981 C01 [X(C16H13Cl1N2O2)] -1.2109399 1.9448135 -1.1723744 @ 0.000031128 -0.000000487 0.000022393 0.000033608 0.000048187 -0.000046486 0.000003442 -0.000007526 -0.000013636 -0.000164058 -0.000117442 0.000058818 0.000073127 0.000219029 -0.000089583 0.000334711 0.000058417 0.000012282 -0.000116527 -0.000044666 0.000095835 0.000047605 -0.000009568 -0.000019698 0.000037717 0.000008118 0.000029798 0.000022278 -0.000027853 0.000002370 -0.000020269 0.000003641 0.000020559 -0.000049639 -0.000018434 0.000103011 -0.000007463 0.000016171 0.000001631 -0.000006243 -0.000010407 0.000017648 -0.000161695 -0.000204967 -0.000047160 0.000001187 0.000010102 -0.000014346 0.000048177 0.000017455 0.000047845 0.000016367 0.000061085 -0.000014951 -0.000050237 -0.000012230 -0.000009050 -0.000008863 -0.000010357 -0.000027558 0.000012492 0.000015472 -0.000015603 -0.000059655 0.000012760 -0.000013774 0.000011083 -0.000014561 -0.000002757 0.000002984 -0.000004612 0.000001730 0.000016504 -0.000001150 -0.000040471 -0.000014913 0.000015824 -0.000038676 0.000012175 -0.000002228 -0.000022276 -0.000005676 0.000003436 -0.000002907 -0.000001517 0.000003134 0.000005093 -0.000002112 0.000003150 0.000003686 -0.000016453 -0.000002678 -0.000000982 -0.000018522 -0.000009739 -0.000004784 -0.000004321 0.000004238 -0.000003505 0.000003582 -0.000001313 0.000005503 287.6363999999998 AuxInfo=1/0/N:12,16,13,14,20,10,11,21,18,17,9,8,19,15,6,7,1,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,19.2,20.1,21.1/rA:34ClO1O1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s7;s3s6;s8;s8;s9;s10;s11;s5;s13s14;s15;s15;s1s17;s18;s19s20;s6;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000019447 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.6363999999998 0 1 AuxInfo=1/0/N:12,16,13,14,20,10,11,21,18,17,9,8,19,15,6,7,1,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,19.2,20.1,21.1/rA:34ClO1O1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s7;s3s6;s8;s8;s9;s10;s11;s5;s13s14;s15;s15;s1s17;s18;s19s20;s6;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20495.inp" -scrdir="/scratch/" chk=000019447-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 000019447 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000353 0.000073 0.080111 0.028446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.980983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1604.8830568454 244 568 244 78 78 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 34 34 34 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 0 287.6363999999998 AuxInfo=1/0/N:12,16,13,14,20,10,11,21,18,17,9,8,19,15,6,7,1,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,19.2,20.1,21.1/rA:34ClO1O1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s7;s3s6;s8;s8;s9;s10;s11;s5;s13s14;s15;s15;s1s17;s18;s19s20;s6;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.709864 0.000000 6.831160 3.881751 0.000000 5.394378 3.222091 2.728959 0.000000 5.316426 4.353194 3.486693 1.296100 0.000000 6.864406 2.443243 2.443255 1.495336 2.315403 0.000000 7.417899 1.263553 3.667522 2.459058 3.375021 1.554739 0.000000 7.948507 2.412610 5.000785 3.283150 3.785831 2.620658 1.495720 0.000000 7.361912 2.886096 1.252866 2.485103 3.374223 1.558102 2.605500 3.940613 0.000000 7.932615 3.707093 5.437477 3.434495 3.418313 3.015030 2.564305 1.423514 4.498077 0.000000 8.810605 2.832317 6.165579 4.550775 5.133108 3.912081 2.500546 1.423869 5.061126 2.456968 0.000000 8.797154 3.006902 2.434203 3.868381 4.755720 2.620476 3.054550 4.308339 1.517343 5.061657 5.167501 0.000000 8.776531 4.865952 6.843568 4.754395 4.578790 4.425363 3.845907 2.454999 5.896060 1.410701 2.826277 6.365320 0.000000 9.578699 4.238580 7.432356 5.613107 5.967518 5.077225 3.803788 2.457408 6.333340 2.833785 1.407053 6.446711 2.451873 0.000000 4.105308 5.420531 4.398198 2.309022 1.442521 3.649658 4.570308 4.906054 4.561922 4.479347 6.140119 6.024407 5.443367 6.874294 0.000000 9.565700 5.081577 7.725946 5.699101 5.739014 5.285751 4.330966 2.836297 6.687126 2.449937 2.444950 6.964128 1.414408 1.416906 6.575779 0.000000 2.788367 5.598254 4.653832 2.780700 2.528282 4.273630 5.021583 5.531201 4.983898 5.386794 6.617895 6.465904 6.368141 7.438678 1.422705 7.331100 0.000000 4.629190 6.648395 5.511152 3.570595 2.414634 4.727569 5.673333 5.767850 5.681806 5.025306 7.002958 7.103957 5.745389 7.535236 1.416375 6.983871 2.469482 0.000000 1.824653 6.936271 5.915311 4.175002 3.772538 5.665429 6.381988 6.789673 6.347018 6.543893 7.812659 7.839645 7.377297 8.523326 2.418124 8.329196 1.399807 2.804647 0.000000 4.105637 7.812585 6.618978 4.750996 3.723319 6.029702 6.916809 6.998398 6.918725 6.272571 8.152294 8.383124 6.871833 8.621224 2.445275 8.044862 2.845956 1.411316 2.432573 0.000000 2.789440 7.949415 6.804110 5.005410 4.265636 6.435699 7.232733 7.456434 7.215917 6.951841 8.525003 8.718733 7.624594 9.082028 2.826274 8.673987 2.467161 2.449849 1.414117 1.413345 0.000000 7.474301 3.280849 2.991804 2.153288 2.373368 1.111902 2.200610 2.758836 2.152063 2.704344 4.131036 2.972532 4.041428 5.104397 3.815452 5.069535 4.746410 4.613361 6.081555 6.000022 6.637404 0.000000 7.471922 4.064109 4.908627 2.912974 2.590132 2.651154 2.811648 2.194406 4.124396 1.095140 3.455734 4.899326 2.168163 3.928607 3.708081 3.436544 4.796745 4.149855 5.948343 5.468279 6.258649 2.114184 0.000000 9.038789 2.471484 6.208399 4.899356 5.696801 4.209744 2.663910 2.168115 5.108058 3.438991 1.094968 5.041304 3.920950 2.186383 6.693283 3.446769 6.999096 7.695287 8.215224 8.822306 9.065952 4.630546 4.349187 0.000000 8.896633 2.482001 3.026081 4.195170 5.263046 3.038911 2.980099 4.284588 2.143767 5.297141 4.893280 1.105780 6.559975 6.236332 6.466299 6.962298 6.734296 7.654401 8.105815 8.890297 9.101417 3.631464 5.330583 4.542618 0.000000 9.424097 3.201763 3.257843 4.203344 4.925190 2.760484 3.016149 3.963481 2.185141 4.611425 4.782243 1.105475 5.806688 5.939719 6.304331 6.381651 6.933942 7.260258 8.322262 8.609477 9.091929 2.761136 4.517091 4.773132 1.777914 0.000000 9.306551 4.042904 2.582179 4.636644 5.449255 3.522666 4.137827 5.393974 2.152633 6.073363 6.260738 1.101013 7.376779 7.528149 6.653568 8.019989 7.065749 7.692226 8.394965 8.937602 9.262050 3.781045 5.816530 6.109096 1.800423 1.811075 0.000000 9.000179 5.835457 7.388525 5.256937 4.814038 5.056031 4.733956 3.446689 6.530605 2.173642 3.921447 7.087472 1.095205 3.443959 5.547596 2.178595 6.599268 5.573866 7.489644 6.634516 7.531918 4.514748 2.490633 5.016093 7.401537 6.503205 8.043189 0.000000 10.353563 4.890799 8.336031 6.590755 7.011815 6.045222 4.672901 3.449516 7.219361 3.928974 2.172880 7.214664 3.444178 1.095191 7.878332 2.181796 8.355266 8.559241 9.406121 9.598807 9.998913 6.132868 5.023755 2.524211 6.885598 6.710054 8.285898 4.348577 0.000000 10.333357 6.153177 8.797264 6.721129 6.665669 6.354856 5.426600 3.932022 7.765065 3.441418 3.437376 8.022634 2.179515 2.182179 7.413511 1.095728 8.185886 7.686041 9.093506 8.666964 9.335270 6.081761 4.337603 4.355223 8.025620 7.394877 9.067706 2.508648 2.513250 0.000000 2.953500 4.907055 4.155942 2.494486 2.776933 3.929281 4.545275 5.259615 4.482543 5.401348 6.263104 5.909056 6.489461 7.222983 2.180475 7.324955 1.093409 3.453272 2.191243 3.939169 3.467179 4.630598 4.948020 6.484466 6.039537 6.487313 6.514400 6.891138 8.085191 8.247295 0.000000 5.723104 6.820611 5.697169 3.866297 2.579525 4.742513 5.724054 5.676464 5.746979 4.737020 6.948882 7.067270 5.360801 7.386375 2.165534 6.692191 3.448592 1.094244 3.898485 2.193061 3.451321 4.372972 3.768949 7.736598 7.716666 7.073002 7.647810 5.044715 8.441971 7.344635 4.337967 0.000000 4.961184 8.766165 7.528823 5.712725 4.592639 6.906179 7.806168 7.775364 7.816557 6.908593 8.921737 9.253013 7.363020 9.277201 3.440089 8.566245 3.940425 2.178615 3.425144 1.094497 2.171759 6.750806 6.079040 9.661551 9.817576 9.410139 9.787263 6.973201 10.255266 9.093207 5.033653 2.536888 0.000000 2.908274 8.970735 7.806713 6.077587 5.359356 7.519909 8.289296 8.489551 8.270194 7.974029 9.511415 9.778020 8.574058 10.020098 3.919945 9.589248 3.449902 3.446594 2.180570 2.188089 1.093777 7.730836 7.303452 10.043998 10.143975 10.174646 10.298846 8.435564 10.905182 10.196066 4.363788 4.367002 2.515360 0.000000 C16H13ClN2O2 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 0 287.6363999999998 AuxInfo=1/0/N:12,16,13,14,20,10,11,21,18,17,9,8,19,15,6,7,1,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2,19.2,20.1,21.1/rA:34ClO1O1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s7;s3s6;s8;s8;s9;s10;s11;s5;s13s14;s15;s15;s1s17;s18;s19s20;s6;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586543 0.1505386 0.1263567 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= 12246 NPrTT= 62607 LenC2= 10418 LenP2D= 32900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.59D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1335.86230091107 -1335.25089377479 0.611407136276 -1335.81275957657 -0.561865801781 -1336.15610867764 -0.343349101071 -1336.17618465803 -0.020075980392 -1336.22294496486 -0.046760306823 -1336.22529004366 -0.002345078799 -1336.22560679291 -0.000316749255 -1336.22569325786 -0.000086464944 -1336.22572768616 -0.000034428308 -1336.22574624415 -0.000018557991 -1336.22575624345 -0.000009999299 -1336.22595545724 -0.000199213792 -1336.22595508830 0.000000368948 -1336.22595571257 -0.000000624270 -1336.22595585302 -0.000000140450 -1336.22595591152 -0.000000058499 -1336.22595591406 -0.000000002546 -1336.22595591414 -0.000000000082 -1336.22595591417 -0.000000000028 -1336.22595591416 0.000000000009 -1336.22595591 21 1.330701633232e+03 -6.344342450249e+03 2.072531804258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274977. IVT= 201042 IEndB= 201042 NGot= 4160749568 MDV= 3713827532 LenX= 3713827532 LenY= 3713767555 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084179. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.75D+02 1.05D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.74D+02 3.26D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.20D-01 1.17D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 3.99D-04 1.74D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 7.48D-08 3.49D-05. 14 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.59D-11 3.47D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.69D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.778 7.651 205.535 13.922 30.223 168.708 481.617 33.207 403.345 52.592 117.042 370.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2081.600S 2017-04-27T11:49:34.000+02:00 -100.70846 -18.77618 -18.76711 -14.06567 -14.06301 -10.01206 -10.00551 -9.98185 -9.96023 -9.95685 -9.93920 -9.93861 -9.93506 -9.93382 -9.93233 -9.93225 -9.93223 -9.92953 -9.92877 -9.92801 -9.90257 -9.18745 -7.01329 -6.99949 -6.99905 -0.97775 -0.96772 -0.95973 -0.82411 -0.80115 -0.78220 -0.75269 -0.71413 -0.70257 -0.69780 -0.68891 -0.67164 -0.61979 -0.59238 -0.56860 -0.56501 -0.53393 -0.52779 -0.49334 -0.48125 -0.47334 -0.46076 -0.44655 -0.43795 -0.42408 -0.42223 -0.40967 -0.40445 -0.39922 -0.39622 -0.39520 -0.38883 -0.37812 -0.37147 -0.36736 -0.35568 -0.35316 -0.34283 -0.33628 -0.33439 -0.33249 -0.32402 -0.32026 -0.31546 -0.29559 -0.27442 -0.25305 -0.24935 -0.24859 -0.23540 -0.22484 -0.21167 -0.20060 -0.13300 -0.10977 -0.07296 -0.06028 -0.05943 -0.03654 -0.02564 -0.02221 0.07572 0.07901 0.08332 0.08737 0.10160 0.11020 0.11537 0.11641 0.11948 0.12476 0.12746 0.13197 0.13950 0.14506 0.15566 0.16198 0.16683 0.17158 0.18347 0.18743 0.18902 0.19487 0.20146 0.21588 0.21893 0.23542 0.24286 0.24529 0.25556 0.25989 0.26242 0.26461 0.27092 0.28014 0.28180 0.29055 0.30094 0.31004 0.31752 0.31960 0.32298 0.33077 0.33449 0.34200 0.34565 0.34855 0.35125 0.35965 0.36631 0.36925 0.37513 0.38215 0.38584 0.38825 0.38972 0.39362 0.39540 0.40191 0.40612 0.41931 0.42422 0.42592 0.44479 0.45478 0.46099 0.46570 0.47407 0.48140 0.48467 0.49143 0.50764 0.52017 0.53476 0.54168 0.56476 0.57296 0.58822 0.59412 0.59850 0.60572 0.61752 0.63238 0.63810 0.64182 0.65365 0.66027 0.66649 0.67900 0.69213 0.70704 0.72011 0.74137 0.75706 0.77723 0.79934 0.81066 0.82142 0.86636 0.87601 0.88507 0.89470 0.90273 0.90640 0.91108 0.92327 0.94400 0.96426 0.96838 0.97889 0.98934 0.99964 1.03603 1.04676 1.06231 1.07790 1.10901 1.11802 1.12152 1.13007 1.14341 1.18852 1.21272 1.24340 1.27616 1.28641 1.32338 1.33278 1.42336 1.47242 1.47762 1.49845 1.64923 1.69994 5.86968 5.90285 5.90512 8.79901 22.24012 22.27952 22.45916 22.48663 22.50840 22.53061 22.53651 22.57902 22.61229 22.61603 22.62871 22.65280 22.66099 22.67163 22.74684 22.75655 31.40640 31.54990 41.51958 41.54213 217.70030 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 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.049401 -0.196346 -0.175485 -0.063964 -0.097284 -0.358882 0.127600 0.299034 0.191140 -0.330849 -0.346253 -0.762830 -0.256358 -0.227249 0.199434 -0.218120 -0.249223 -0.352377 -0.066146 -0.183374 -0.229732 0.260432 0.269141 0.277184 0.283550 0.228800 0.252676 0.234386 0.237507 0.236955 0.307652 0.256629 0.239956 0.261797 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 Cl O O N N C C C C C C C C C C C C C C C C -0.049401 -0.196346 -0.175485 -0.063964 -0.097284 -0.098450 0.127600 0.299034 0.191140 -0.061708 -0.069069 0.002196 -0.021971 0.010257 0.199434 0.018835 0.058429 -0.095748 -0.066146 0.056582 0.032065 0.00000 1.03975117e+00 -1.98865311e+00 -1.25993407e+00 2.81777503e+02 7.65091214e+00 2.05534638e+02 1.39216485e+01 3.02227810e+01 1.68707662e+02 -3.3332 -0.0010 0.0010 0.0017 4.1662 6.3553 9.2311 23.1722 37.7191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3054 23.1335 37.6916 47.7376 51.6242 69.1918 99.9980 120.1883 146.2663 159.2744 177.0272 187.8578 215.1453 242.3445 279.4162 287.1848 316.0013 328.4975 371.9862 391.8926 401.5149 430.6478 443.1552 451.3086 482.1329 493.3027 564.3028 586.6824 612.7812 634.1091 655.0229 673.9423 682.9783 694.7800 708.9904 786.4995 795.2664 807.9560 825.0558 861.6824 893.8491 912.6990 930.1278 940.4393 953.5655 978.3237 982.3241 983.9757 987.9474 995.0091 1000.3915 1012.1017 1025.0059 1034.3126 1059.2168 1085.3890 1090.4481 1152.5666 1171.7917 1175.2581 1180.7018 1195.4041 1211.1083 1264.2723 1274.7045 1281.5045 1327.4676 1368.5479 1384.7754 1388.4606 1399.9829 1422.2486 1437.6042 1447.1176 1449.4758 1450.7916 1480.7338 1565.7332 1570.7340 1593.8968 1598.1179 1610.5426 1636.6046 2954.7661 2988.6058 3077.0557 3123.5544 3131.1748 3139.1086 3149.0582 3149.5369 3159.7552 3168.2808 3171.1365 3177.4130 3180.7416 8.1657 5.8941 6.6603 5.1568 4.5837 7.8649 6.0695 5.0188 3.6266 2.1743 5.5193 1.8239 7.0969 5.0534 7.2462 6.3017 5.8199 7.5437 6.6058 6.7272 2.8637 4.0725 3.2346 5.7596 3.7165 4.5412 5.7308 5.3641 6.4082 5.1814 5.8607 6.6426 2.3464 2.3148 2.5220 2.2818 1.4851 3.7799 4.2454 1.2520 4.4006 1.3667 1.4748 2.3657 1.5567 3.1838 4.6649 1.4355 4.2245 1.5225 2.8326 1.3987 2.2811 2.1598 1.9263 1.4986 1.5946 1.8960 1.8310 1.0775 1.9337 1.1456 2.0840 2.0301 1.3563 1.6154 1.3205 1.2294 8.1165 8.7750 6.8371 3.8745 2.2694 1.0751 1.0618 2.3257 2.1623 7.4155 6.5964 6.6066 7.2672 6.2424 9.4495 1.0794 1.0363 1.0964 1.1008 1.0856 1.0887 1.0872 1.0925 1.0962 1.0928 1.1013 1.0928 1.0993 0.0003 0.0019 0.0056 0.0069 0.0072 0.0222 0.0358 0.0427 0.0457 0.0325 0.1019 0.0379 0.1935 0.1749 0.3333 0.3062 0.3424 0.4796 0.5386 0.6087 0.2720 0.4450 0.3743 0.6912 0.5090 0.6511 1.0752 1.0878 1.4177 1.2275 1.4815 1.7776 0.6449 0.6584 0.7469 0.8316 0.5534 1.4538 1.7027 0.5477 2.0715 0.6708 0.7517 1.2327 0.8340 1.7954 2.6522 0.8189 2.4293 0.8881 1.6702 0.8442 1.4121 1.3614 1.2734 1.0402 1.1171 1.4840 1.4813 0.8769 1.5883 0.9645 1.8010 1.9118 1.2985 1.5630 1.3710 1.3566 9.1702 9.9670 7.8953 4.6176 2.7634 1.3266 1.3144 2.8841 2.7933 10.7110 9.5888 9.8889 10.9354 9.5399 14.9124 5.5523 5.4534 6.1165 6.3279 6.2712 6.3210 6.3521 6.3853 6.4481 6.4631 6.5250 6.5006 6.5530 0.1680 0.8005 1.7226 2.5317 1.3613 0.7188 1.0123 0.5336 3.2134 0.0517 0.2015 3.8325 4.1526 0.1961 3.3418 0.7351 7.0355 3.3552 5.8831 3.2054 0.3652 4.8093 5.2272 2.1451 6.0059 8.3374 2.2167 21.7452 0.5145 10.5854 22.3307 17.8204 14.9600 21.6661 55.3945 33.4896 46.6506 39.3159 12.5868 0.3628 19.6999 4.3392 28.8678 17.8791 11.4359 70.4423 3.8630 0.3136 1.5934 0.1147 12.2361 1.6227 3.9612 10.4121 15.1393 2.6762 5.5934 103.5831 106.8732 9.3022 41.8951 32.4932 84.9842 138.0143 13.6669 110.7710 8.0321 74.7071 1.9870 2.8330 26.4396 5.7319 28.6138 37.3953 22.4083 49.2307 2.3629 136.6266 46.8004 63.1302 3.5099 24.0378 100.3466 24.7393 5.0461 8.1805 14.7625 0.2992 4.3747 5.8013 6.6448 11.8071 2.7001 29.8764 2.7280 14.0020 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.14 0.24 -0.13 -0.03 -0.07 0.05 -0.03 -0.01 0.10 -0.02 -0.02 0.04 0.01 -0.07 0.07 -0.02 -0.01 0.04 -0.01 -0.03 0.02 0.04 -0.01 -0.04 -0.02 -0.01 0.08 0.05 0.01 -0.06 0.07 -0.01 -0.07 -0.03 -0.01 0.09 0.09 0.04 -0.12 0.11 0.01 -0.13 0.01 -0.07 0.06 0.13 0.04 -0.16 -0.06 0.06 -0.02 0.07 -0.21 0.14 -0.05 0.06 -0.02 0.07 -0.22 0.14 0.01 -0.08 0.06 -0.03 0.01 0.03 0.02 0.01 -0.03 0.06 -0.03 -0.05 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