Gaussian 09 GINC-KIMIK2030 CBGUSER 000052840 EM64L-G09RevD.01 18-May-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 225.5868999999999 0 1 AuxInfo=1/0/N:10,8,12,13,14,15,6,7,11,16,9,5,1,4,2,3/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:32ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s5;s5;s2s3;s8;s9;s11;s11;s12;s13;s1s14s15;s6;s6;s7;s7;s8;s8;s9;s4;s4;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24704.inp" -scrdir="/scratch/" chk=000052840.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052840 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 6 9 7 9 5 24 25 6 7 8 17 18 19 20 10 21 22 11 23 26 27 28 12 13 14 29 15 30 16 31 16 32 1.721 1.429 1.4313 1.4292 1.4312 1.4642 1.0177 1.0187 1.5371 1.5372 1.5384 1.096 1.0978 1.0989 1.0928 1.5128 1.0966 1.0979 1.509 1.0988 1.0925 1.0931 1.0969 1.3964 1.3966 1.3949 1.0867 1.3948 1.0868 1.3948 1.087 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 24 4 4 4 6 6 7 2 2 2 5 5 17 3 3 3 5 5 19 5 5 5 10 10 21 2 2 2 3 3 11 8 8 8 26 26 27 9 9 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 9 24 25 25 6 7 8 7 8 8 5 17 18 17 18 18 5 19 20 19 20 20 10 21 22 21 22 22 3 11 23 11 23 23 26 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 14 15 15 111.0634 111.0646 111.2211 110.4017 107.0926 109.3166 109.3214 109.1949 108.819 110.0856 110.0859 110.5611 107.761 108.3688 111.3267 111.5509 107.1085 110.5528 107.6923 108.3384 110.4733 113.991 105.4947 111.0227 111.1503 110.2449 109.0359 108.9018 106.349 112.7621 108.0592 109.8669 108.0638 108.8214 109.1987 113.2003 113.6064 108.59 109.167 105.743 105.9824 120.1309 120.1081 119.761 120.1186 121.3922 118.4837 120.1189 120.5873 119.2937 120.0037 119.2062 120.7899 119.9998 119.2005 120.7997 119.9999 120.0021 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 9 9 9 7 7 7 24 24 24 25 25 25 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 2 2 3 3 23 23 9 9 13 13 9 9 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 9 9 9 7 7 7 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 17 18 3 11 23 5 19 20 2 11 23 6 7 8 6 7 8 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 10 21 22 10 21 22 10 21 22 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 1 15 1 15 1 14 1 14 -56.4781 -178.3499 66.0651 59.9625 179.3359 -61.6128 56.4782 -64.2985 -177.9486 -59.9642 -179.3349 62.2015 -169.2045 -50.1841 70.3073 72.0566 -168.923 -48.4316 172.5605 -67.6906 51.8959 53.2291 172.9779 -67.4355 -67.4971 52.2517 171.8382 -172.5538 -53.4475 65.1258 -53.2254 65.8809 -175.5457 67.5007 -173.393 -54.8197 -58.6491 179.7943 62.1242 -178.6652 59.7783 -57.8919 61.373 -60.1836 -177.8537 -65.9881 59.2615 176.9081 56.7982 -177.9522 -60.3056 172.449 -62.3013 55.3453 -90.0637 89.9971 32.2394 -147.6998 150.4619 -29.4772 -179.9267 0.9404 0.0127 -179.1202 179.9366 -0.1759 -0.0028 179.8847 -0.0161 -179.8274 179.1418 -0.6695 -0.0037 179.9795 -179.8927 0.0906 179.9545 0.0095 -0.2373 179.8178 -179.9446 0.0003 0.0725 -179.9826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7828 LenP2D= 25760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.93D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00183 0.00199 0.00443 0.00760 0.01204 0.01639 0.01927 0.02110 0.02149 0.02156 0.02159 0.02161 0.02168 0.02188 0.02234 0.02362 0.03583 0.03891 0.04605 0.04799 0.04994 0.05421 0.05527 0.05722 0.05774 0.05974 0.06486 0.07083 0.07943 0.08763 0.09127 0.10036 0.11588 0.11711 0.11935 0.12352 0.13016 0.15198 0.15599 0.15756 0.15815 0.15867 0.15976 0.15996 0.16017 0.16022 0.16107 0.16378 0.19644 0.20821 0.21885 0.22223 0.23246 0.23630 0.24814 0.24999 0.27451 0.27873 0.28118 0.30906 0.31547 0.32462 0.33192 0.33864 0.33913 0.34010 0.34052 0.34149 0.34267 0.34363 0.34553 0.34648 0.35100 0.35169 0.35232 0.35564 0.36278 0.37878 0.38245 0.39677 0.41747 0.42478 0.42860 0.44176 0.44798 0.45984 0.46542 0.46678 0.49957 RFO step: Lambda=-8.92416272D-08. 1 2 0.00072546 0.00000033 0.00000059 0.00000055 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 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 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 3.45290 2.79158 2.76757 2.78928 2.76393 2.79985 1.94018 1.94167 2.94159 2.93591 2.94892 2.08576 2.09969 2.09966 2.08273 2.91527 2.08869 2.09853 2.86055 2.11686 2.08784 2.09274 2.08772 2.67411 2.67450 2.66968 2.06615 2.66911 2.06690 2.66026 2.06684 2.66064 2.06668 1.91661 1.91518 1.98327 1.97567 1.93349 1.86570 1.86911 2.00116 1.84497 1.91580 1.95835 1.93910 1.83461 1.92618 1.95141 1.89830 1.91385 1.93495 1.92414 1.83871 1.89421 1.96423 1.90727 2.00411 1.89607 1.87301 1.91508 1.90726 1.86283 1.94698 1.90202 1.87623 1.90473 1.87751 1.95686 1.94960 1.95257 1.92629 1.89025 1.87022 1.87127 2.10005 2.09401 2.08848 2.10266 2.08257 2.09783 2.10300 2.08422 2.09581 2.07173 2.10854 2.10291 2.07148 2.10904 2.10266 2.07725 2.07694 2.12899 -1.03637 3.13302 1.07078 1.05334 -3.12561 -1.00099 1.05302 -1.04494 -3.10068 -1.06207 3.11847 0.99150 -2.99295 -1.02213 1.16275 1.06481 3.03564 -1.06267 2.98220 -1.25729 0.85868 0.99495 3.03864 -1.12857 -1.12064 0.92305 3.03902 -2.98671 -0.87102 1.24211 -1.00182 1.11387 -3.05619 1.08597 -3.08152 -0.96839 -1.07536 3.05646 1.04847 3.10786 0.95649 -1.05149 1.06194 -1.08942 -3.09741 -1.16600 0.95637 3.03840 0.97516 3.09753 -1.10362 3.01208 -1.14873 0.93330 -2.59296 0.58730 -0.46296 2.71730 1.61531 -1.48761 -3.10041 0.05797 0.00263 -3.12217 3.09948 -0.06126 -0.00370 3.11875 0.00212 -3.13706 3.12678 -0.01240 -0.00002 3.13882 -3.12235 0.01649 3.13787 -0.00602 -0.00613 3.13317 -3.13891 0.00498 0.00542 -3.13388 0.00006 0.00003 -0.00008 0.00001 0.00006 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00004 0.00005 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 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 0.00014 0.00004 0.00002 0.00008 0.00006 0.00009 -0.00003 -0.00002 -0.00007 -0.00011 -0.00011 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00003 0.00005 -0.00004 0.00003 0.00000 0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00002 0.00013 0.00009 0.00010 -0.00001 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0.00019 0.00015 0.00010 0.00006 -0.00004 0.00007 0.00010 0.00022 0.00005 -0.00004 0.00009 -0.00001 0.00022 0.00020 0.00010 0.00008 -0.00022 -0.00020 -0.00013 -0.00011 0.00012 0.00006 -0.00019 -0.00002 0.00017 0.00001 0.00000 -0.00003 -0.00009 -0.00003 0.00005 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00004 0.00005 0.00003 0.00002 0.00000 -0.00006 0.00007 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00004 0.00000 0.00005 -0.00009 -0.00009 -0.00013 0.00004 -0.00001 0.00003 0.00004 -0.00004 -0.00006 0.00003 -0.00013 -0.00008 0.00010 0.00009 0.00001 0.00001 -0.00009 0.00016 -0.00025 0.00022 -0.00010 0.00005 0.00014 -0.00005 -0.00004 -0.00006 0.00002 -0.00002 0.00015 0.00010 0.00001 -0.00012 -0.00017 0.00004 0.00004 0.00002 -0.00007 -0.00008 0.00006 0.00003 0.00011 -0.00010 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00020 -0.00018 -0.00008 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0.00002 -0.00006 0.00009 -0.00018 0.00006 -0.00016 -0.00005 0.00002 0.00003 0.00013 0.00002 0.00001 0.00005 -0.00013 0.00021 -0.00019 0.00003 0.00033 0.00008 -0.00013 -0.00020 -0.00006 -0.00003 0.00019 0.00004 -0.00002 -0.00021 -0.00016 0.00017 0.00010 0.00019 -0.00014 -0.00011 0.00001 -0.00007 0.00027 -0.00029 0.00002 0.00000 -0.00010 0.00010 -0.00001 0.00016 -0.00015 0.00001 0.00003 -0.00004 -0.00005 -0.00003 0.00008 -0.00007 0.00003 0.00004 -0.00008 0.00000 -0.00001 -0.00013 -0.00024 -0.00003 -0.00027 -0.00058 -0.00058 0.00035 0.00032 0.00033 -0.00101 -0.00086 -0.00080 -0.00114 -0.00100 -0.00094 0.00037 0.00023 0.00036 0.00027 0.00013 0.00026 0.00025 0.00011 0.00024 -0.00036 -0.00015 -0.00009 -0.00021 0.00000 0.00006 -0.00034 -0.00013 -0.00007 -0.00045 -0.00048 -0.00041 -0.00039 -0.00042 -0.00035 -0.00043 -0.00045 -0.00038 -0.00120 -0.00114 -0.00120 -0.00102 -0.00095 -0.00102 -0.00122 -0.00115 -0.00121 0.00048 0.00055 0.00061 0.00068 0.00038 0.00045 0.00000 -0.00002 -0.00008 -0.00010 0.00001 -0.00011 0.00008 -0.00004 0.00003 0.00004 0.00004 0.00005 -0.00003 0.00006 0.00009 0.00018 0.00007 0.00002 0.00007 0.00002 -0.00008 -0.00003 -0.00017 -0.00011 3.45316 2.79168 2.76739 2.78934 2.76416 2.79995 1.94015 1.94162 2.94143 2.93577 2.94887 2.08577 2.09973 2.09968 2.08274 2.91524 2.08875 2.09857 2.86062 2.11690 2.08788 2.09279 2.08777 2.67401 2.67460 2.66969 2.06617 2.66917 2.06687 2.66024 2.06684 2.66064 2.06668 1.91663 1.91512 1.98320 1.97567 1.93363 1.86579 1.86913 2.00110 1.84506 1.91562 1.95841 1.93894 1.83457 1.92620 1.95145 1.89843 1.91387 1.93496 1.92420 1.83858 1.89441 1.96404 1.90730 2.00443 1.89614 1.87288 1.91488 1.90720 1.86279 1.94717 1.90206 1.87620 1.90452 1.87735 1.95702 1.94970 1.95277 1.92615 1.89014 1.87023 1.87119 2.10032 2.09372 2.08850 2.10266 2.08247 2.09793 2.10299 2.08437 2.09566 2.07174 2.10857 2.10287 2.07143 2.10901 2.10274 2.07718 2.07696 2.12903 -1.03645 3.13302 1.07078 1.05321 -3.12585 -1.00102 1.05274 -1.04552 -3.10126 -1.06172 3.11879 0.99183 -2.99396 -1.02299 1.16195 1.06367 3.03464 -1.06361 2.98257 -1.25706 0.85904 0.99522 3.03877 -1.12831 -1.12040 0.92315 3.03926 -2.98707 -0.87117 1.24202 -1.00204 1.11386 -3.05613 1.08563 -3.08166 -0.96846 -1.07582 3.05598 1.04806 3.10746 0.95607 -1.05185 1.06151 -1.08988 -3.09779 -1.16721 0.95523 3.03720 0.97414 3.09658 -1.10463 3.01087 -1.14988 0.93210 -2.59248 0.58785 -0.46236 2.71798 1.61569 -1.48716 -3.10041 0.05796 0.00255 -3.12226 3.09949 -0.06136 -0.00362 3.11871 0.00216 -3.13702 3.12682 -0.01235 -0.00005 3.13888 -3.12226 0.01667 3.13794 -0.00600 -0.00606 3.13318 -3.13899 0.00495 0.00525 -3.13399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.004006 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.339513e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 6 9 7 9 5 24 25 6 7 8 17 18 19 20 10 21 22 11 23 26 27 28 12 13 14 29 15 30 16 31 16 32 1.8272 1.4772 1.4645 1.476 1.4626 1.4816 1.0267 1.0275 1.5566 1.5536 1.5605 1.1037 1.1111 1.1111 1.1021 1.5427 1.1053 1.1105 1.5137 1.1202 1.1048 1.1074 1.1048 1.4151 1.4153 1.4127 1.0934 1.4124 1.0938 1.4077 1.0937 1.408 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 5 5 24 4 4 4 6 6 7 2 2 2 5 5 17 3 3 3 5 5 19 5 5 5 10 10 21 2 2 2 3 3 11 8 8 8 26 26 27 9 9 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 9 24 25 25 6 7 8 7 8 8 5 17 18 17 18 18 5 19 20 19 20 20 10 21 22 21 22 22 3 11 23 11 23 23 26 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 14 15 15 109.8139 109.7318 113.6331 113.1975 110.7807 106.8968 107.092 114.6582 105.7088 109.7674 112.205 111.1022 105.1154 110.362 111.8078 108.7646 109.6556 110.8644 110.2454 105.3504 108.53 112.5421 109.2784 114.8268 108.6366 107.3157 109.7262 109.2781 106.7321 111.5537 108.9776 107.5 109.1332 107.5732 112.1196 111.7037 111.8742 110.3683 108.3032 107.1555 107.2157 120.3242 119.9778 119.6612 120.4736 119.3224 120.197 120.4931 119.4168 120.081 118.7017 120.8103 120.4879 118.6872 120.8391 120.4736 119.0179 118.9996 121.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 9 6 6 6 9 9 9 7 7 7 24 24 24 25 25 25 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 2 2 3 3 23 23 9 9 13 13 9 9 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 9 9 9 7 7 7 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 17 18 3 11 23 5 19 20 2 11 23 6 7 8 6 7 8 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 10 21 22 10 21 22 10 21 22 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 1 15 1 15 1 14 1 -59.3799 179.5086 61.3515 60.3521 -179.0841 -57.3528 60.3334 -59.8704 -177.6561 -60.8521 178.6753 56.8087 -171.4837 -58.5639 66.6207 61.0093 173.9291 -60.8863 170.8673 -72.0377 49.1987 57.0063 174.1013 -64.6623 -64.2082 52.8868 174.1232 -171.1259 -49.9059 71.1677 -57.4002 63.8199 -175.1065 62.2216 -176.5583 -55.4847 -61.6139 175.1221 60.073 178.067 54.803 -60.2461 60.8447 -62.4194 -177.4685 -66.807 54.7957 174.0875 55.8727 177.4755 -63.2327 172.5797 -65.8175 53.4743 -148.5658 33.6499 -26.5259 155.6898 92.5507 -85.2336 -177.6404 3.3217 0.1509 -178.887 177.5869 -3.5098 -0.2122 178.6911 0.1216 -179.7401 179.1512 -0.7106 -0.0013 179.841 -178.8974 0.945 179.7867 -0.3448 -0.3511 179.5173 -179.8465 0.2851 0.3105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.5868999999999 AuxInfo=1/0/N:10,8,12,13,14,15,6,7,11,16,9,5,1,4,2,3/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:32ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s5;s5;s2s3;s8;s9;s11;s11;s12;s13;s1s14s15;s6;s6;s7;s7;s8;s8;s9;s4;s4;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.609603 0.000000 6.607967 2.383773 0.000000 10.002846 3.705850 3.706009 0.000000 8.576526 2.438809 2.438879 1.464201 0.000000 8.024325 1.429036 2.828708 2.448590 1.537118 0.000000 8.023063 2.828802 1.429188 2.448729 1.537200 2.500027 0.000000 8.578534 2.998223 2.998272 2.447840 1.538445 2.520671 2.520742 0.000000 6.023062 1.431325 1.431247 4.101434 2.810501 2.358194 2.358273 3.543328 0.000000 9.448324 4.378386 3.663569 2.905319 2.514971 3.867937 2.988639 1.512771 4.615606 0.000000 4.514048 2.380116 2.380122 5.555306 4.187428 3.672061 3.672210 4.585869 1.509015 5.613990 0.000000 4.000035 3.218090 2.751840 6.139233 4.697084 4.487601 4.149776 4.676480 2.518447 5.500549 1.396400 0.000000 4.000013 3.217368 3.623668 6.564340 5.289070 4.495258 4.808706 5.838133 2.518349 6.948682 1.396620 2.415908 0.000000 2.703240 4.439444 4.113351 7.528369 6.080953 5.785534 5.527125 5.976203 3.801719 6.760674 2.418789 1.394910 2.789619 0.000000 2.703334 4.438827 4.741093 7.878807 6.548948 5.791382 6.037539 6.923011 3.801626 7.983341 2.418920 2.789700 1.394837 2.415873 0.000000 1.720968 4.937811 4.936838 8.298714 6.884090 6.338206 6.337562 6.981666 4.302095 7.902207 2.793080 2.415988 2.415944 1.394781 1.394858 0.000000 8.546884 2.049115 3.809893 2.781590 2.188448 1.095990 3.467089 2.719450 3.293763 4.138102 4.428707 5.156640 5.176701 6.380128 6.396231 6.918519 0.000000 8.388008 2.058171 3.266784 2.662669 2.192623 1.097801 2.820417 3.485035 2.642308 4.691798 4.005725 5.051341 4.583818 6.316872 5.949564 6.696520 1.764728 0.000000 8.371582 3.238391 2.050561 2.657753 2.179979 2.792215 1.098917 3.479206 2.618098 3.944816 3.985940 4.716416 4.892160 6.049504 6.187499 6.679593 3.820381 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0.000000 8.826380 2.502224 2.495160 1.481619 0.000000 8.233877 1.477243 2.859120 2.441093 1.556625 0.000000 8.234993 2.861296 1.476022 2.441716 1.553615 2.479185 0.000000 8.839671 3.023163 3.042390 2.561165 1.560501 2.549766 2.584833 0.000000 6.146620 1.464533 1.462609 4.159684 2.896683 2.407030 2.403246 3.603830 0.000000 9.674453 4.435746 3.732447 3.157417 2.614701 3.960372 3.143440 1.542692 4.707258 0.000000 4.633685 2.424488 2.425279 5.631380 4.287366 3.741445 3.739741 4.666312 1.513739 5.693921 0.000000 4.109076 3.689300 2.777071 6.440651 5.101651 4.890294 4.225553 5.363472 2.541039 6.088388 1.415081 0.000000 4.108654 2.805171 3.713703 6.460693 5.138892 4.243088 4.904018 5.428332 2.536801 6.627618 1.415283 2.446971 0.000000 2.795694 4.830725 4.173134 7.822728 6.453219 6.148964 5.632263 6.588791 3.841182 7.290869 2.454781 1.412733 2.831944 0.000000 2.795603 4.190262 4.851110 7.839290 6.482953 5.644537 6.160752 6.642408 3.838244 7.750073 2.454932 2.832309 1.412430 2.462456 0.000000 1.827198 5.004898 5.008146 8.412148 7.021309 6.438295 6.438791 7.125382 4.319570 8.020346 2.806490 2.426475 2.426207 1.407749 1.407951 0.000000 8.752236 2.061752 3.845835 2.812617 2.217620 1.103735 3.469155 2.759129 3.329311 4.238419 4.484721 5.714673 4.723273 6.883573 6.080364 7.013764 0.000000 8.572472 2.135193 3.261757 2.581656 2.184123 1.111111 2.729039 3.507082 2.679219 4.782919 4.066104 5.210463 4.562954 6.481720 5.970003 6.775194 1.810474 0.000000 8.561962 3.245875 2.132648 2.584467 2.178402 2.717118 1.111094 3.531031 2.661591 4.128404 4.051495 4.575583 5.174879 5.978595 6.451373 6.763706 3.759193 2.493036 0.000000 8.758687 3.856348 2.062671 2.815462 2.222896 3.474136 1.102131 2.835600 3.326209 2.805959 4.485597 4.692148 5.744744 6.058793 6.911178 7.018905 4.370796 3.767859 1.804945 0.000000 7.847686 2.611908 2.710473 3.482891 2.181557 2.725546 2.832875 1.105285 3.149987 2.180045 3.921731 4.582068 4.618367 5.704727 5.734631 6.182466 2.984528 3.770099 3.844455 3.175920 0.000000 9.436866 3.391288 4.015611 2.794382 2.167931 2.751839 3.518687 1.110494 4.311544 2.178143 5.352548 6.202521 5.894690 7.372891 7.114638 7.751815 2.502152 3.731231 4.330863 3.855112 1.778086 0.000000 6.622548 2.094360 2.093659 4.186955 3.221561 2.602048 2.594683 4.294404 1.120195 5.377051 2.196186 3.115164 3.058157 4.369156 4.327990 4.831489 3.590263 2.380707 2.356750 3.575419 4.056775 4.958520 0.000000 10.779686 4.569379 4.089634 1.026698 2.113981 3.372842 2.674808 2.882801 4.783109 2.944668 6.223179 6.860145 7.181733 8.254619 8.525405 8.973142 3.788072 3.523104 2.861890 2.631687 3.875903 3.236503 4.833462 0.000000 10.781570 4.099689 4.564420 1.027489 2.109559 2.686392 3.372807 2.835185 4.792050 3.523284 6.229080 7.158829 6.893849 8.505356 8.282134 8.976104 2.639414 2.879951 3.535513 3.784092 3.801886 2.648539 4.852636 1.690679 0.000000 9.265498 4.616392 3.323194 3.625294 2.950971 4.340508 2.897461 2.204808 4.542242 1.104838 5.421013 5.574513 6.512256 6.761258 7.558216 7.644615 4.844468 5.078284 3.908579 2.277759 2.518005 3.107925 5.211177 3.304766 4.224992 0.000000 10.663664 5.078266 4.398196 2.844851 2.863316 4.309360 3.471507 2.208919 5.371439 1.107431 6.513779 6.949894 7.470944 8.214033 8.662416 8.969871 4.539926 4.975658 4.269158 3.039850 3.113885 2.581411 5.874185 2.358595 3.131525 1.793198 0.000000 9.940050 5.073578 4.550547 4.124063 3.558870 4.736425 4.169267 2.187882 5.458709 1.104776 6.274543 6.628423 7.099953 7.712939 8.124856 8.379492 4.844326 5.659457 5.191983 3.840895 2.544764 2.478079 6.242337 3.936949 4.317532 1.777994 1.780772 0.000000 4.973900 4.034398 2.413892 6.156154 4.898363 5.000994 3.780571 5.190394 2.738463 5.680894 2.171010 1.093361 3.434069 2.178317 3.925536 3.422584 5.926203 5.297239 4.144376 4.032989 4.530160 6.152086 3.237780 6.425714 6.974759 5.013158 6.484272 6.281782 0.000000 4.972616 2.473399 4.073971 6.194377 4.967655 3.815230 5.026970 5.308205 2.733328 6.663777 2.172539 3.435030 1.093755 3.925532 2.177129 3.421984 4.099760 4.108034 5.247902 5.976946 4.594299 5.590287 3.142933 7.021266 6.485988 6.722550 7.439506 7.134959 4.331995 0.000000 2.923405 5.800709 4.814800 8.551415 7.205229 7.058795 6.251649 7.291258 4.724203 7.816816 3.449688 2.185149 3.925616 1.093723 3.449775 2.177228 7.837366 7.387971 6.604565 6.523052 6.419988 8.141948 5.217159 8.886481 9.291883 7.167711 8.739355 8.207334 2.522901 5.019183 0.000000 2.922881 4.842672 5.829645 8.578413 7.252484 6.271207 7.077285 7.377045 4.720100 8.561683 3.449925 3.925898 2.185109 3.449567 1.093638 2.177189 6.561008 6.583009 7.348176 7.878426 6.467282 7.726159 5.156221 9.327151 8.929131 8.457422 9.473230 8.881744 5.019120 2.521334 4.346917 0.000000 1.3705311 0.1807656 0.1744823 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7775 LenP2D= 25506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.96D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.81909672921 -1130.89844128595 -0.079344556746 -1131.11560891328 -0.217167627327 -1131.11274068973 0.002868223551 -1131.12961268311 -0.016871993376 -1131.13108414412 -0.001471461011 -1131.13111185316 -0.000027709041 -1131.13111582588 -0.000003972722 -1131.13105359346 0.000062232423 -1131.13105393170 -0.000000338239 -1131.13105379104 0.000000140657 -1131.13105409116 -0.000000300122 -1131.13105409605 -0.000000004891 -1131.13105409620 -0.000000000141 -1131.13105409621 -0.000000000017 -1131.13105409623 -0.000000000013 -1131.13105410 16 1.127648758045e+03 -5.092699712615e+03 1.616789059977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50341068e+00 -6.37076965e-03 8.80314090e-02 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044687280 -0.011715175 -0.005063976 0.017056685 -0.007406180 -0.020670401 0.012461326 -0.022313907 0.002477563 -0.004320459 0.013502589 0.006718076 -0.005938695 -0.005298779 -0.005714974 -0.015520661 0.009738573 0.003493930 -0.010857471 0.015958068 0.007768319 0.009076126 -0.003702349 0.000820579 0.025855790 -0.000379029 0.003469748 -0.002833452 -0.020605629 -0.006708282 -0.014902189 0.002005289 0.002990309 -0.001791736 -0.008342323 -0.002940968 -0.002058948 0.004358782 0.000979505 0.000684233 -0.011964234 -0.001180170 0.007900085 0.011670094 -0.000486888 -0.029113690 0.008106624 0.003579912 -0.000276759 -0.001874856 -0.005684689 -0.006265871 0.006640970 0.007817747 -0.005521621 0.010928905 0.002019569 -0.001116592 -0.007357404 -0.001013491 0.006104105 -0.000409922 -0.001130799 -0.002718639 0.004784046 -0.006058174 -0.006255572 0.012190335 0.005576063 -0.004545735 -0.002135612 0.009885001 -0.005005486 0.005267396 -0.009210053 0.002579340 -0.000823579 0.006644564 -0.006957402 0.002638996 0.002279424 -0.001728013 -0.006543886 -0.002392231 -0.005491130 -0.000464791 0.002113568 -0.001993121 0.005801555 0.000627931 0.003435438 -0.004624738 -0.000668254 0.005372834 0.002370170 -0.000338457 0.044687280 0.009607663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.15222325163 -1131.15224466402 -0.000021412387 -1131.15224392894 0.000000735073 -1131.15224492474 -0.000000995796 -1131.15224493795 -0.000000013215 -1131.15224494125 -0.000000003294 -1131.15224494133 -0.000000000078 -1131.15224494133 -0.000000000004 -1131.15224494 8 1.126529431725e+03 -5.046444691869e+03 1.594501339011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74383 1.22403 0.97454 1.01047 1.08690 0.92861 1.78309 1.80209 1.80241 0.22888 0.22762 0.22768 0.67262 0.91214 0.91526 0.59354 0.96082 0.97110 1.13242 0.85930 0.94806 0.91425 1.01009 1.28954 1.10447 0.25502 0.43292 0.29987 1.13241 0.85931 0.94694 0.91524 0.99275 1.10974 1.30422 0.23451 0.30709 0.44720 1.15932 0.83110 0.82881 0.80690 0.91685 1.08100 1.07589 0.19422 0.37209 0.34904 1.17443 0.81404 0.73475 0.46623 0.78885 0.87380 0.87495 -0.02521 0.01434 0.04240 1.17444 0.81400 0.74393 0.63567 0.71095 0.90120 0.96555 0.06860 0.13114 0.24973 1.17442 0.81401 0.74223 0.64107 0.71308 0.96231 0.90763 0.08099 0.24851 0.13256 1.17430 0.81422 0.72358 0.61618 0.92651 0.85882 0.87119 0.18335 0.04644 0.13118 1.17454 0.81394 0.75810 0.56644 0.87412 0.81120 0.80560 0.01757 0.11329 0.10971 1.17424 0.81435 0.72254 0.69387 0.90302 0.88420 0.91836 0.19959 0.16873 0.24518 1.17435 0.81390 0.75391 0.44324 0.88541 0.86825 0.84888 -0.12697 -0.04740 0.01740 1.17439 0.81401 0.75292 0.56623 0.91132 0.85935 0.83989 0.07145 0.16934 0.22668 1.17439 0.81401 0.75300 0.56298 0.90598 0.87061 0.83425 0.05432 0.22463 0.18100 1.17438 0.81409 0.75283 0.51739 0.90845 0.87341 0.83589 0.01500 0.17884 0.13604 1.17438 0.81409 0.75288 0.51726 0.91508 0.85579 0.84705 0.04537 0.09695 0.19014 1.17453 0.81398 0.75290 0.63917 0.74974 0.89624 0.88055 -0.02709 0.08963 0.13036 0.51626 0.25943 0.51033 0.26978 0.51067 0.27116 0.51727 0.24880 0.50935 0.24306 0.51355 0.30094 0.51186 0.28794 0.50099 0.22634 0.50079 0.23186 0.51232 0.25524 0.51126 0.29653 0.51013 0.26270 0.51118 0.21750 0.51149 0.22242 0.51173 0.23363 0.51176 0.23352 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 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.065627 -0.245929 -0.249410 -0.615223 0.241422 -0.395210 -0.416823 -0.345778 -0.044512 -0.724089 0.369023 -0.385574 -0.375174 -0.206308 -0.208977 -0.099990 0.224306 0.219890 0.218172 0.233928 0.247592 0.185507 0.200193 0.272664 0.267357 0.232435 0.192210 0.227169 0.271320 0.266087 0.254639 0.254713 0.00000 -1.85232991e+00 2.58698415e-01 1.50551213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7082 0.6575 0.3827 4.7692 -100.9504 -100.4707 -101.1532 2.8479 2.8646 -4.8135 -0.0923 0.3874 -0.2951 2.8479 2.8646 -4.8135 -229.1560 25.9567 1.3845 -20.2667 9.4858 -13.0167 -27.6274 7.6731 -0.9409 -1.7793 -6856.9707 -750.4988 -500.1852 148.0015 77.7342 72.1177 11.7700 24.1887 18.6865 -1248.8503 -1190.9810 -190.8050 -97.3830 30.4411 35.2983 0 -1131.1522449 7.34E-9 3.671E-5 -0.0686103,0.2880102,-0.2193999,2.1173591,2.1297444,-3.5786874 C01 [X(C12H16Cl1N1O2)] -1.8523299 0.2586984 0.1505512 @ 0.000053623 -0.000007226 -0.000016640 0.000058998 -0.000036404 0.000053529 -0.000001559 -0.000058779 0.000056295 -0.000053195 0.000002359 -0.000015224 0.000035864 0.000017571 0.000022059 -0.000057001 -0.000037368 -0.000013427 0.000002325 0.000059667 -0.000015945 -0.000006197 -0.000030702 0.000045245 -0.000018905 0.000120821 -0.000173298 0.000019669 -0.000003564 -0.000002760 0.000005551 -0.000131365 0.000080245 0.000008983 0.000050558 -0.000029011 -0.000030139 0.000052400 -0.000038706 0.000001699 0.000027811 -0.000007552 0.000005090 0.000004198 -0.000034689 -0.000036343 0.000005822 0.000004876 -0.000002725 -0.000013074 -0.000022802 -0.000006995 0.000013996 -0.000010567 0.000004956 0.000019151 0.000012256 -0.000000260 0.000002643 0.000007079 0.000013618 -0.000030698 0.000009267 -0.000012021 -0.000014743 0.000000490 -0.000014341 0.000028364 0.000004447 0.000012590 -0.000000522 0.000011859 0.000015894 -0.000006569 0.000010909 0.000003709 -0.000016997 0.000043894 -0.000009201 -0.000018902 0.000044711 -0.000002409 -0.000020494 0.000019811 -0.000004869 0.000019014 0.000009502 0.000007614 -0.000015260 -0.000034785 0.000012169 0.000017896 0.000007624 -0.000006190 0.000000397 -0.000028693 225.5868999999999 AuxInfo=1/0/N:10,8,12,13,14,15,6,7,11,16,9,5,1,4,2,3/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:32ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s5;s5;s2s3;s8;s9;s11;s11;s12;s13;s1s14s15;s6;s6;s7;s7;s8;s8;s9;s4;s4;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000052840 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:10,8,12,13,14,15,6,7,11,16,9,5,1,4,2,3/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:32ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s5;s5;s2s3;s8;s9;s11;s11;s12;s13;s1s14s15;s6;s6;s7;s7;s8;s8;s9;s4;s4;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25875.inp" -scrdir="/scratch/" chk=000052840-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052840 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000753 0.000123 0.089541 0.030675 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.040902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.2616983318 200 460 200 64 64 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 32 32 32 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 0 225.5868999999999 AuxInfo=1/0/N:10,8,12,13,14,15,6,7,11,16,9,5,1,4,2,3/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:32ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s5;s5;s2s3;s8;s9;s11;s11;s12;s13;s1s14s15;s6;s6;s7;s7;s8;s8;s9;s4;s4;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.782500 0.000000 6.786246 2.420317 0.000000 10.230536 3.756737 3.753884 0.000000 8.826380 2.502223 2.495160 1.481619 0.000000 8.233877 1.477242 2.859120 2.441094 1.556625 0.000000 8.234993 2.861296 1.476022 2.441716 1.553615 2.479185 0.000000 8.839670 3.023162 3.042390 2.561165 1.560500 2.549766 2.584833 0.000000 6.146620 1.464533 1.462608 4.159684 2.896683 2.407030 2.403246 3.603830 0.000000 9.674452 4.435746 3.732447 3.157417 2.614700 3.960372 3.143440 1.542692 4.707257 0.000000 4.633685 2.424488 2.425279 5.631379 4.287366 3.741445 3.739742 4.666312 1.513739 5.693921 0.000000 4.109076 3.689300 2.777071 6.440650 5.101650 4.890294 4.225553 5.363471 2.541038 6.088387 1.415081 0.000000 4.108654 2.805171 3.713703 6.460693 5.138892 4.243088 4.904019 5.428332 2.536802 6.627618 1.415283 2.446972 0.000000 2.795693 4.830725 4.173134 7.822728 6.453219 6.148964 5.632263 6.588791 3.841182 7.290868 2.454781 1.412733 2.831945 0.000000 2.795603 4.190263 4.851109 7.839290 6.482953 5.644536 6.160752 6.642407 3.838245 7.750072 2.454931 2.832309 1.412429 2.462456 0.000000 1.827198 5.004898 5.008146 8.412147 7.021309 6.438295 6.438791 7.125381 4.319570 8.020345 2.806490 2.426475 2.426207 1.407749 1.407951 0.000000 8.752235 2.061752 3.845835 2.812617 2.217620 1.103735 3.469155 2.759128 3.329311 4.238419 4.484721 5.714672 4.723273 6.883574 6.080364 7.013764 0.000000 8.572472 2.135193 3.261757 2.581655 2.184124 1.111111 2.729039 3.507082 2.679219 4.782919 4.066104 5.210463 4.562954 6.481720 5.970003 6.775194 1.810474 0.000000 8.561962 3.245874 2.132648 2.584467 2.178402 2.717118 1.111095 3.531032 2.661590 4.128404 4.051495 4.575583 5.174879 5.978595 6.451373 6.763706 3.759193 2.493036 0.000000 8.758686 3.856348 2.062671 2.815462 2.222896 3.474136 1.102130 2.835600 3.326208 2.805959 4.485597 4.692147 5.744744 6.058793 6.911178 7.018905 4.370795 3.767859 1.804946 0.000000 7.847685 2.611908 2.710474 3.482890 2.181556 2.725546 2.832875 1.105285 3.149987 2.180045 3.921731 4.582068 4.618367 5.704727 5.734631 6.182466 2.984527 3.770098 3.844455 3.175920 0.000000 9.436866 3.391288 4.015612 2.794382 2.167931 2.751838 3.518687 1.110495 4.311544 2.178143 5.352548 6.202521 5.894690 7.372891 7.114638 7.751815 2.502152 3.731231 4.330863 3.855112 1.778086 0.000000 6.622547 2.094361 2.093659 4.186955 3.221562 2.602048 2.594683 4.294404 1.120195 5.377051 2.196186 3.115164 3.058157 4.369156 4.327990 4.831488 3.590263 2.380707 2.356750 3.575419 4.056775 4.958520 0.000000 10.779685 4.569379 4.089634 1.026698 2.113980 3.372842 2.674808 2.882800 4.783109 2.944668 6.223179 6.860145 7.181733 8.254619 8.525405 8.973141 3.788072 3.523103 2.861890 2.631688 3.875902 3.236503 4.833462 0.000000 10.781569 4.099688 4.564420 1.027489 2.109559 2.686392 3.372807 2.835185 4.792049 3.523283 6.229079 7.158829 6.893849 8.505355 8.282134 8.976104 2.639413 2.879951 3.535513 3.784092 3.801885 2.648537 4.852636 1.690679 0.000000 9.265498 4.616392 3.323195 3.625294 2.950971 4.340508 2.897461 2.204809 4.542242 1.104837 5.421014 5.574513 6.512257 6.761259 7.558216 7.644615 4.844468 5.078285 3.908580 2.277760 2.518005 3.107925 5.211178 3.304766 4.224992 0.000000 10.663663 5.078266 4.398197 2.844851 2.863315 4.309360 3.471506 2.208919 5.371439 1.107432 6.513779 6.949894 7.470945 8.214033 8.662416 8.969871 4.539925 4.975657 4.269159 3.039850 3.113885 2.581411 5.874185 2.358594 3.131524 1.793198 0.000000 9.940050 5.073579 4.550548 4.124063 3.558870 4.736426 4.169268 2.187882 5.458709 1.104776 6.274543 6.628422 7.099953 7.712939 8.124855 8.379492 4.844326 5.659458 5.191983 3.840896 2.544764 2.478079 6.242338 3.936950 4.317532 1.777994 1.780773 0.000000 4.973900 4.034398 2.413891 6.156153 4.898363 5.000994 3.780571 5.190394 2.738463 5.680893 2.171011 1.093361 3.434070 2.178318 3.925536 3.422585 5.926202 5.297239 4.144376 4.032988 4.530160 6.152086 3.237779 6.425713 6.974758 5.013158 6.484272 6.281782 0.000000 4.972615 2.473400 4.073971 6.194378 4.967655 3.815231 5.026970 5.308205 2.733329 6.663776 2.172538 3.435030 1.093754 3.925531 2.177128 3.421983 4.099760 4.108035 5.247902 5.976946 4.594299 5.590288 3.142934 7.021266 6.485988 6.722551 7.439506 7.134960 4.331995 0.000000 2.923405 5.800709 4.814800 8.551415 7.205229 7.058795 6.251649 7.291258 4.724203 7.816816 3.449688 2.185149 3.925616 1.093722 3.449774 2.177229 7.837365 7.387971 6.604564 6.523052 6.419988 8.141949 5.217159 8.886481 9.291883 7.167712 8.739355 8.207334 2.522901 5.019182 0.000000 2.922881 4.842673 5.829645 8.578413 7.252485 6.271207 7.077286 7.377045 4.720101 8.561683 3.449925 3.925898 2.185109 3.449567 1.093638 2.177188 6.561008 6.583009 7.348176 7.878426 6.467282 7.726160 5.156221 9.327151 8.929131 8.457422 9.473230 8.881744 5.019120 2.521334 4.346917 0.000000 C12H16ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:10,8,12,13,14,15,6,7,11,16,9,5,1,4,2,3/E:(3,4)(5,6)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:32ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s5;s5;s2s3;s8;s9;s11;s11;s12;s13;s1s14s15;s6;s6;s7;s7;s8;s8;s9;s4;s4;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3705310 0.1807656 0.1744823 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= 8778 NPrTT= 43748 LenC2= 7775 LenP2D= 25506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.96D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 190 191 191 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.87109384608 -1130.93869515598 -0.067601309906 -1131.13895303404 -0.200257878063 -1131.13609227968 0.002860754365 -1131.15002468518 -0.013932405497 -1131.15190678161 -0.001882096432 -1131.15195281460 -0.000046032992 -1131.15195864142 -0.000005826819 -1131.15218675983 -0.000228118412 -1131.15218722753 -0.000000467699 -1131.15218717898 0.000000048550 -1131.15218730790 -0.000000128916 -1131.15218731205 -0.000000004156 -1131.15218731246 -0.000000000408 -1131.15218731249 -0.000000000028 -1131.15218731251 -0.000000000023 -1131.15218731 16 1.126529555706e+03 -5.046444830421e+03 1.594501389071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084740. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 2.83D+02 1.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 5.70D+01 1.66D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 5.01D-01 1.10D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 4.87D-04 3.88D-03. 62 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 1.23D-07 3.44D-05. 4 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 1.16D-11 3.65D-07. 1 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 1.60D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.399 7.172 131.511 11.658 -13.297 103.732 327.961 20.064 246.555 32.577 -44.576 176.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1905.100S 2017-05-18T06:08:08.000+02:00 -100.69811 -18.77812 -18.77739 -13.98842 -10.00550 -9.96518 -9.95021 -9.95005 -9.94842 -9.92220 -9.91804 -9.91791 -9.91432 -9.91385 -9.89273 -9.88839 -9.17714 -7.00283 -6.98923 -6.98887 -0.98194 -0.91805 -0.82565 -0.80649 -0.76238 -0.71501 -0.68805 -0.68713 -0.65944 -0.62476 -0.60216 -0.56564 -0.55925 -0.53171 -0.50174 -0.47740 -0.46950 -0.43665 -0.43557 -0.43019 -0.42580 -0.41180 -0.40595 -0.39486 -0.38652 -0.38385 -0.37234 -0.35811 -0.35030 -0.34557 -0.32511 -0.31775 -0.31422 -0.30782 -0.30389 -0.29158 -0.28358 -0.27752 -0.26418 -0.23542 -0.22931 -0.22016 -0.21729 -0.19489 -0.04795 -0.04614 -0.01032 0.03039 0.05292 0.06548 0.08784 0.09037 0.09864 0.10826 0.11315 0.12059 0.12591 0.13117 0.14156 0.14436 0.14769 0.15192 0.15471 0.15995 0.16547 0.17493 0.17881 0.18259 0.19153 0.20383 0.20919 0.21245 0.22070 0.22587 0.23400 0.24883 0.26294 0.27187 0.27603 0.28354 0.29044 0.30294 0.30558 0.30812 0.31660 0.33459 0.34369 0.34965 0.35287 0.35511 0.36319 0.37583 0.37753 0.39114 0.39668 0.40213 0.40473 0.40880 0.42213 0.42929 0.43530 0.45874 0.46402 0.47426 0.47822 0.49843 0.51391 0.51651 0.52728 0.53125 0.55747 0.57472 0.61355 0.62792 0.63594 0.64052 0.65555 0.69291 0.69620 0.70308 0.71864 0.74461 0.77481 0.78807 0.84971 0.86000 0.88752 0.89345 0.91172 0.92510 0.93113 0.94579 0.95531 0.97116 0.98568 0.99394 1.00490 1.03434 1.04792 1.05212 1.06987 1.08529 1.09848 1.12690 1.13525 1.14890 1.16371 1.17303 1.19643 1.20479 1.26298 1.27225 1.31508 1.33481 1.36006 1.40560 1.45312 1.49924 1.75199 1.80626 5.87969 5.91064 5.91495 8.80965 22.30614 22.46159 22.50557 22.56697 22.56961 22.59076 22.60370 22.64090 22.65325 22.66900 22.69619 22.77329 31.49754 41.52922 41.54783 217.71058 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 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.065648 -0.245946 -0.249420 -0.615229 0.241519 -0.395044 -0.416690 -0.345960 -0.044574 -0.724059 0.368849 -0.385414 -0.375031 -0.206286 -0.209064 -0.099924 0.224234 0.219817 0.218120 0.233886 0.247642 0.185529 0.200165 0.272677 0.267354 0.232427 0.192204 0.227162 0.271274 0.266052 0.254638 0.254740 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 Cl O O N C C C C C C C C C C C C -0.065648 -0.245946 -0.249420 -0.075198 0.241519 0.049006 0.035317 0.087210 0.155591 -0.072265 0.368849 -0.114140 -0.108979 0.048353 0.045676 -0.099924 0.00000 -1.86079711e+00 -1.64345452e-01 -1.78093300e-01 2.14399247e+02 7.17196702e+00 1.31510942e+02 1.16578731e+01 -1.32967898e+01 1.03732471e+02 -6.5417 -4.1061 -0.0028 -0.0024 -0.0019 10.4905 28.6206 38.0836 61.7390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5747 37.8772 61.7314 95.4144 101.8565 180.0131 194.5928 208.7175 223.4554 238.2244 261.3771 295.2625 299.7158 311.8532 366.3880 387.3708 408.7213 415.6126 436.5249 468.0821 483.9565 507.9137 544.0543 616.9358 623.4085 659.6846 682.7195 713.4877 721.9200 780.4024 806.0651 835.9745 874.8425 897.0086 915.1845 922.6998 934.8799 959.1244 967.8509 977.8793 993.8557 1001.4466 1003.8166 1037.1750 1053.9337 1070.9376 1083.1754 1108.3731 1149.2482 1178.3595 1180.0307 1188.4522 1214.1403 1255.2017 1265.6752 1290.1184 1306.4433 1316.8354 1327.6437 1347.7658 1352.2684 1362.6763 1377.2162 1389.5349 1392.0105 1454.8395 1458.5754 1469.2231 1479.3630 1480.5164 1491.8664 1589.7033 1606.2371 1645.0894 2860.1943 2959.8860 2965.6844 2969.5006 2976.1586 3044.8893 3067.8836 3070.0442 3078.1179 3083.0629 3158.4972 3159.9394 3176.5610 3181.0404 3430.0282 3552.8649 3.7188 5.4364 2.3837 6.1277 3.7380 4.9030 2.4835 6.4455 1.3735 2.1489 2.1114 2.7276 2.3825 5.0538 2.7776 3.3973 2.9239 2.4407 4.1060 3.5158 3.6783 3.9101 4.5472 5.2292 7.1196 1.4246 4.1703 4.5478 2.9750 1.3347 1.6946 1.2485 2.4608 5.3284 4.1189 2.0313 2.3966 4.9752 1.4586 1.3679 1.5221 3.7119 1.9630 5.4996 2.2832 2.6482 1.7807 1.3251 2.0191 2.1056 1.2019 1.1024 1.8966 1.4157 1.3895 1.2429 1.5237 1.3060 1.2706 1.6444 1.7736 1.4524 5.3030 3.2817 1.2364 1.0778 1.0779 1.0918 2.5951 1.0515 1.0531 7.9806 6.3132 1.0945 1.0806 1.0641 1.0654 1.0633 1.0398 1.0941 1.1002 1.0973 1.0995 1.0981 1.0885 1.0889 1.0966 1.0974 1.0449 1.0963 0.0018 0.0046 0.0054 0.0329 0.0228 0.0936 0.0554 0.1654 0.0404 0.0719 0.0850 0.1401 0.1261 0.2896 0.2197 0.3004 0.2878 0.2484 0.4610 0.4539 0.5076 0.5943 0.7930 1.1726 1.6302 0.3653 1.1453 1.3640 0.9135 0.4789 0.6487 0.5141 1.1096 2.5261 2.0326 1.0189 1.2341 2.6966 0.8050 0.7707 0.8858 2.1933 1.1654 3.4857 1.4942 1.7895 1.2309 0.9591 1.5712 1.7226 0.9860 0.9174 1.6473 1.3141 1.3115 1.2188 1.5323 1.3344 1.3196 1.7599 1.9109 1.5890 5.9262 3.7333 1.4115 1.3440 1.3511 1.3886 3.3462 1.3580 1.3809 11.8827 9.5966 1.7452 5.2085 5.4928 5.5212 5.5240 5.4263 5.9763 6.1009 6.0933 6.1379 6.1499 6.3979 6.4059 6.5192 6.5427 7.2429 8.1536 0.0178 0.1480 0.0720 0.5099 0.4464 2.1864 4.8589 1.3788 28.2822 2.9596 4.2734 7.4875 7.7097 2.9495 12.7744 1.6896 0.0361 10.7846 10.7892 11.3290 0.6076 4.5123 21.0901 14.1094 1.1660 242.2715 9.6527 10.0972 2.0158 14.6149 80.8239 0.6265 12.6371 65.8286 16.0176 6.7251 1.3811 29.8101 0.8174 0.0796 11.9363 92.2473 6.1714 180.0435 19.6423 28.2996 1.5124 3.1999 38.2860 1.3103 5.3960 3.9361 5.3003 5.9557 10.2803 0.4374 13.3422 5.7834 2.1570 13.7916 88.7969 0.1951 1.3972 11.8470 14.2030 6.1003 8.1469 29.8476 54.1770 10.8576 7.7215 3.0353 18.8210 41.5407 66.0350 27.8843 60.1911 53.2787 34.1319 0.2525 23.6060 47.3407 58.7865 25.8721 1.2072 1.3047 5.5630 0.8435 2.7983 0.6277 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 0.02 0.01 0.02 0.05 -0.01 -0.05 -0.07 -0.01 -0.03 0.06 0.00 0.00 0.02 0.00 0.00 0.08 -0.01 -0.07 -0.04 0.03 0.08 -0.03 0.00 -0.03 0.00 0.04 0.09 -0.10 0.00 -0.02 -0.01 -0.05 0.08 0.18 0.05 -0.10 -0.19 -0.06 0.09 0.19 0.04 -0.10 -0.19 -0.01 0.00 0.00 0.01 0.05 0.12 -0.01 -0.05 0.12 -0.02 -0.13 0.00 -0.02 -0.08 -0.10 0.03 0.09 -0.05 0.03 0.13 0.02 0.00 -0.09 0.04 -0.01 -0.04 0.02 0.00 0.01 0.11 0.04 0.04 -0.16 0.04 0.08 -0.08 0.06 0.15 -0.13 -0.09 0.13 0.31 0.09 -0.18 -0.33 -0.10 0.16 0.33 0.08 -0.16 -0.33 -0.09 0.09 0.15 0.00 -0.08 -0.12 -0.01 -0.05 -0.09 -0.03 0.07 0.14 0.02 0.00 0.03 -0.02 -0.03 -0.04 -0.03 -0.02 -0.01 0.17 -0.01 0.04 -0.02 -0.06 -0.12 0.31 0.07 0.08 -0.02 -0.06 -0.11 -0.02 -0.06 -0.13 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