Gaussian 09 GINC-KIMIK2069 CBGUSER 000264773 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.0718999999998 0 1 AuxInfo=1/0/N:13,14,10,11,12,17,19,16,8,7,15,18,9,1,2,6,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:29ClClNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s3;;s3s5;s7;s7;s8;s8s10;s8s11;s4s9;s3s4;s1s12;s2s6s15;s5s6;s10;s11;s12;s12;s13;s14;s16;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22473.inp" -scrdir="/scratch/" chk=000264773.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264773 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 14 15 16 17 17 19 17 18 7 9 16 15 16 9 19 18 19 10 11 12 13 14 15 13 20 14 21 17 22 23 24 25 18 26 27 28 29 1.794 1.7022 1.4371 1.4029 1.4388 1.4024 1.3354 1.3711 1.3529 1.3478 1.3842 1.405 1.4064 1.5037 1.4035 1.4037 1.452 1.3947 1.0941 1.3947 1.0891 1.5248 1.1124 1.1121 1.0911 1.0907 1.4134 1.084 1.1062 1.1064 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 15 9 18 3 3 10 12 12 13 3 3 5 7 7 13 7 7 14 8 8 8 17 17 22 8 8 10 8 8 11 4 4 9 3 3 4 1 1 1 12 12 27 2 2 6 5 5 6 3 3 3 4 5 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 17 17 17 18 18 18 19 19 19 9 16 16 16 19 19 10 11 11 13 14 14 5 15 15 13 20 20 14 21 21 17 22 23 22 23 23 10 24 24 11 25 25 9 18 18 4 26 26 12 27 28 27 28 28 6 15 15 6 29 29 127.8065 126.4045 105.7855 106.0061 114.2752 118.7309 120.1768 119.0551 120.7672 120.2528 120.2473 119.4975 130.7588 105.6859 123.5553 119.2123 120.7169 120.0665 119.2276 121.052 119.7153 110.3631 110.7518 110.8644 110.1498 110.1664 104.4029 120.6731 120.0242 119.3027 120.6174 119.9803 119.4017 109.9046 133.7307 116.3647 112.6158 121.4685 125.9105 108.5981 107.5821 107.5914 112.1925 112.177 108.4977 118.7873 120.7358 120.4769 126.5957 117.6573 115.7469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 16 7 7 16 16 7 7 9 9 16 16 15 15 19 19 9 9 19 19 18 18 3 3 11 11 3 3 10 10 13 13 13 14 14 14 12 12 14 14 12 12 13 13 3 3 5 5 7 7 20 20 7 7 21 21 8 8 8 22 22 22 23 23 23 4 4 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 7 7 7 7 9 9 9 9 16 16 16 16 15 15 16 16 9 9 19 19 18 18 19 19 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 10 11 10 11 5 15 5 15 4 26 4 26 9 18 3 26 3 15 6 29 2 15 5 29 13 20 13 20 14 21 14 21 17 22 23 17 22 23 10 24 10 24 11 25 11 25 4 18 4 18 8 24 8 24 8 25 8 25 1 27 28 1 27 28 1 27 28 2 6 2 6 31.1427 -149.1818 -149.629 30.0464 -0.9792 178.9152 179.6663 -0.4393 -179.0587 1.727 0.3076 -178.9067 -0.2631 179.7568 -0.0255 179.1471 179.4471 -0.4308 0.2468 -179.8361 179.8504 -0.1471 0.0371 -179.8814 179.1964 -1.5568 -0.4734 178.7734 -178.9211 1.8987 0.7524 -178.4278 -88.4662 33.7805 149.1897 90.9627 -146.7906 -31.3814 179.955 -0.0914 0.5218 -179.5246 -179.6698 0.0595 -0.2365 179.4927 0.4501 -179.566 -179.646 0.338 -0.1688 179.8773 -179.4206 0.6255 -0.3925 179.8768 178.7988 -0.9319 -179.756 -60.9734 61.4593 57.6439 176.4264 -61.1408 -57.0027 61.7799 -175.7873 -0.0453 179.9521 179.9756 -0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 174 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 29 29 29 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= 10153 NPrTT= 51148 LenC2= 8371 LenP2D= 26975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.58D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00691 0.01016 0.01344 0.01501 0.01578 0.01668 0.01728 0.01779 0.01871 0.02024 0.02032 0.02050 0.02064 0.02077 0.02094 0.02099 0.02105 0.02117 0.02150 0.02187 0.04279 0.04437 0.04841 0.05313 0.05699 0.08813 0.12570 0.13547 0.15919 0.15998 0.15999 0.16000 0.16008 0.16014 0.16133 0.18151 0.21460 0.22006 0.22545 0.22917 0.23151 0.23866 0.24271 0.24839 0.24977 0.25000 0.25035 0.25285 0.25955 0.27897 0.30512 0.31065 0.32331 0.32370 0.32784 0.32997 0.33134 0.33461 0.34085 0.34356 0.34691 0.34751 0.34941 0.35631 0.38459 0.40138 0.41213 0.41625 0.41755 0.42294 0.44815 0.45082 0.45580 0.46278 0.47041 0.48603 0.50923 0.52043 0.54218 0.56924 RFO step: Lambda=-1.30163495D-06. 1 2 0.00103357 0.00000077 0.00000073 0.00000054 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 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 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 3.57745 3.41854 2.71868 2.65561 2.67058 2.65281 2.53373 2.56601 2.57593 2.53754 2.59610 2.67512 2.67600 2.87904 2.68011 2.67960 2.72253 2.66235 2.06404 2.66252 2.06908 2.90879 2.08745 2.08732 2.07195 2.07176 2.66784 2.05485 2.07920 2.07912 2.06447 2.23819 2.20237 1.84256 1.81744 1.97405 2.06758 2.10159 2.08599 2.09557 2.11058 2.11000 2.06188 2.25321 1.83783 2.19212 2.08371 2.09271 2.10663 2.08939 2.10501 2.08858 1.92114 1.93311 1.93339 1.90058 1.90090 1.87365 2.12077 2.08612 2.07621 2.11485 2.08767 2.08065 1.93482 2.34474 2.00362 1.99202 2.12319 2.16741 1.92285 1.84110 1.84092 1.96256 1.96278 1.92576 2.06302 2.10169 2.11848 2.21051 2.04292 2.02975 0.50608 -2.64451 -2.64934 0.48326 -0.01734 3.11716 3.13584 -0.01285 -3.11993 0.05609 0.01038 -3.09678 -0.00581 3.13925 -0.00285 3.10331 3.12845 -0.00473 0.00410 -3.13901 3.13947 -0.00145 -0.00120 -3.14129 3.12331 -0.03610 -0.00923 3.11454 -3.11232 0.05118 0.02031 -3.09938 -1.52114 0.58162 2.65870 1.57872 -2.60170 -0.52462 3.11385 -0.04098 0.01286 3.14122 -3.10251 0.03209 -0.00152 3.13309 0.01203 -3.13229 -3.13633 0.00254 -0.00755 -3.13598 -3.13118 0.02357 -0.01491 3.13364 3.10498 -0.02966 -3.14058 -1.09229 1.09440 1.02035 3.06865 -1.02785 -1.01777 1.03052 -3.06598 -0.00205 3.13885 -3.14008 0.00083 -0.00008 -0.00019 0.00012 -0.00030 0.00006 -0.00029 -0.00013 -0.00007 -0.00022 0.00005 0.00007 0.00005 0.00008 0.00002 0.00007 0.00006 0.00001 0.00010 -0.00001 0.00009 0.00002 -0.00010 0.00002 0.00001 0.00002 0.00003 0.00006 -0.00005 0.00003 0.00003 -0.00004 0.00008 0.00011 -0.00019 -0.00020 -0.00005 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 -0.00008 0.00004 0.00004 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00009 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00013 -0.00017 0.00004 0.00022 -0.00014 -0.00009 0.00006 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00009 0.00004 -0.00014 0.00009 -0.00003 -0.00006 -0.00001 0.00001 -0.00005 -0.00003 0.00001 0.00004 0.00004 0.00007 -0.00008 0.00003 -0.00011 0.00000 -0.00005 -0.00003 0.00010 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00083 -0.00038 -0.00006 -0.00016 0.00007 0.00022 -0.00005 0.00005 0.00007 0.00049 -0.00002 0.00006 0.00004 -0.00004 0.00011 0.00011 -0.00032 0.00006 0.00000 0.00005 0.00006 0.00029 -0.00004 -0.00004 0.00005 0.00005 -0.00007 0.00002 0.00004 0.00003 -0.00002 0.00014 -0.00007 -0.00008 -0.00021 -0.00022 -0.00017 0.00004 -0.00002 -0.00002 0.00005 0.00004 -0.00011 -0.00014 0.00009 0.00005 -0.00001 -0.00004 0.00005 0.00002 -0.00013 0.00010 -0.00005 0.00001 0.00001 -0.00018 -0.00019 0.00042 0.00007 -0.00005 -0.00002 0.00004 -0.00003 -0.00001 0.00009 -0.00040 0.00030 0.00011 -0.00040 0.00023 0.00035 0.00035 0.00036 -0.00038 -0.00038 -0.00021 -0.00016 0.00040 -0.00025 0.00029 -0.00010 -0.00019 0.00157 0.00162 0.00085 0.00091 0.00021 0.00080 0.00082 0.00140 -0.00138 0.00036 -0.00197 -0.00022 -0.00060 -0.00058 0.00159 -0.00022 0.00056 -0.00013 0.00019 -0.00013 0.00016 -0.00005 -0.00011 0.00021 -0.00001 -0.00005 -0.00007 -0.00010 0.00004 0.00027 0.00010 0.00033 -0.00034 -0.00060 -0.00007 -0.00058 -0.00084 -0.00031 -0.00016 -0.00025 0.00007 -0.00002 0.00019 0.00022 -0.00004 -0.00001 -0.00054 -0.00056 0.00002 0.00000 -0.00002 0.00008 0.00002 0.00011 -0.00004 -0.00007 -0.00028 -0.00031 -0.00010 0.00033 -0.00055 0.00004 0.00047 -0.00041 -0.00025 0.00018 -0.00070 -0.00014 0.00008 -0.00012 0.00010 0.00013 -0.00061 0.00029 -0.00039 0.00017 -0.00079 -0.00020 -0.00010 -0.00048 -0.00040 0.00016 -0.00001 0.00008 -0.00001 -0.00004 -0.00006 0.00035 0.00008 -0.00001 0.00006 -0.00004 -0.00060 0.00015 0.00014 -0.00002 -0.00001 0.00027 -0.00013 0.00007 0.00008 -0.00004 0.00001 0.00043 -0.00043 -0.00027 0.00010 0.00025 -0.00007 0.00015 -0.00008 -0.00005 -0.00003 0.00008 0.00002 0.00006 -0.00008 0.00005 0.00001 -0.00006 0.00005 0.00021 -0.00026 0.00049 -0.00015 -0.00014 0.00019 0.00020 -0.00060 -0.00005 0.00005 0.00001 -0.00005 0.00000 0.00005 0.00020 -0.00015 -0.00005 0.00045 -0.00007 -0.00042 -0.00012 -0.00017 -0.00024 0.00028 0.00030 -0.00011 0.00051 -0.00032 -0.00019 -0.00004 0.00015 -0.00011 -0.00282 -0.00226 -0.00267 -0.00210 0.00024 0.00018 0.00011 0.00004 -0.00066 0.00041 -0.00054 0.00053 -0.00074 -0.00022 0.00079 -0.00031 -0.00010 -0.00002 0.00030 -0.00072 -0.00031 0.00042 -0.00050 0.00051 0.00012 0.00031 -0.00044 -0.00025 -0.00032 -0.00023 0.00024 0.00033 0.00120 0.00166 0.00073 0.00131 0.00177 0.00084 0.00021 0.00038 0.00010 0.00027 -0.00041 -0.00057 -0.00031 -0.00047 0.00044 0.00003 0.00038 -0.00003 0.00027 0.00010 0.00008 -0.00009 0.00014 0.00030 0.00006 0.00022 0.00001 -0.00010 0.00020 -0.00023 -0.00035 -0.00004 0.00027 0.00015 0.00046 0.00004 -0.00071 0.00057 -0.00017 -0.00070 -0.00099 0.00023 -0.00055 0.00024 -0.00057 -0.00024 -0.00006 -0.00042 0.00009 0.00015 0.00005 0.00012 -0.00005 0.00007 0.00006 0.00004 0.00014 -0.00002 0.00011 0.00002 -0.00031 0.00011 0.00010 0.00003 0.00004 0.00020 -0.00011 0.00011 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0.00034 -0.00024 -0.00010 -0.00063 0.00045 -0.00008 3.57675 3.41755 2.71891 2.65506 2.67083 2.65224 2.53349 2.56595 2.57551 2.53763 2.59624 2.67517 2.67612 2.87899 2.68018 2.67966 2.72257 2.66249 2.06402 2.66264 2.06910 2.90848 2.08756 2.08742 2.07198 2.07180 2.66804 2.05474 2.07931 2.07923 2.06441 2.23833 2.20273 1.84206 1.81696 1.97393 2.06766 2.10156 2.08612 2.09547 2.11059 2.11001 2.06185 2.25309 1.83798 2.19209 2.08375 2.09268 2.10662 2.08946 2.10509 2.08842 1.92157 1.93296 1.93326 1.90059 1.90090 1.87347 2.12079 2.08612 2.07620 2.11484 2.08763 2.08069 1.93511 2.34419 2.00388 1.99259 2.12272 2.16723 1.92309 1.84128 1.84104 1.96246 1.96271 1.92544 2.06338 2.10177 2.11804 2.21076 2.04297 2.02946 0.50482 -2.64515 -2.65116 0.48206 -0.01688 3.11814 3.13676 -0.01140 -3.12198 0.05686 0.00788 -3.09646 -0.00715 3.13845 -0.00048 3.10278 3.12891 -0.00489 0.00459 -3.13985 3.13932 -0.00108 -0.00182 -3.14057 3.12343 -0.03583 -0.00974 3.11419 -3.11260 0.05122 0.02065 -3.09872 -1.52027 0.58269 2.65937 1.57946 -2.60076 -0.52409 3.11389 -0.04086 0.01304 3.14147 -3.10273 0.03174 -0.00186 3.13261 0.01193 -3.13282 -3.13593 0.00251 -0.00730 -3.13581 -3.13109 0.02359 -0.01482 3.13386 3.10476 -0.02974 -3.14067 -1.09206 1.09405 1.02017 3.06877 -1.02830 -1.01775 1.03085 -3.06622 -0.00215 3.13822 -3.13963 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000068 0.005904 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.492404e-06 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 14 15 16 17 17 19 17 18 7 9 16 15 16 9 19 18 19 10 11 12 13 14 15 13 20 14 21 17 22 23 24 25 18 26 27 28 29 1.8931 1.809 1.4387 1.4053 1.4132 1.4038 1.3408 1.3579 1.3631 1.3428 1.3738 1.4156 1.4161 1.5235 1.4183 1.418 1.4407 1.4089 1.0922 1.4089 1.0949 1.5393 1.1046 1.1046 1.0964 1.0963 1.4118 1.0874 1.1003 1.1002 1.0925 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 7 9 15 9 18 3 3 10 12 12 13 3 3 5 7 7 13 7 7 14 8 8 8 17 17 22 8 8 10 8 8 11 4 4 9 3 3 4 1 1 1 12 12 27 2 2 6 5 5 6 3 3 3 4 5 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 17 17 17 18 18 18 19 19 19 9 16 16 16 19 19 10 11 11 13 14 14 5 15 15 13 20 20 14 21 21 17 22 23 22 23 23 10 24 24 11 25 25 9 18 18 4 26 26 12 27 28 27 28 28 6 15 15 6 29 29 128.2386 126.1867 105.5711 104.1317 113.1048 118.4636 120.4125 119.5184 120.0671 120.9272 120.8939 118.1372 129.0996 105.3 125.5991 119.3876 119.9036 120.7008 119.7133 120.6081 119.6668 110.073 110.7588 110.7752 108.8952 108.9135 107.3524 121.5113 119.5261 118.9583 121.1721 119.6145 119.2122 110.857 134.3437 114.7991 114.1345 121.65 124.1836 110.1714 105.4873 105.4769 112.4463 112.4593 110.338 118.2023 120.4178 121.3799 126.6531 117.0505 116.2963 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 9 16 16 7 7 16 16 7 7 9 9 16 16 15 15 19 19 9 9 19 19 18 18 3 3 11 11 3 3 10 10 13 13 13 14 14 14 12 12 14 14 12 12 13 13 3 3 5 5 7 7 20 20 7 7 21 21 8 8 8 22 22 22 23 23 23 4 4 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 7 7 7 7 9 9 9 9 16 16 16 16 15 15 16 16 9 9 19 19 18 18 19 19 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 10 11 10 11 5 15 5 15 4 26 4 26 9 18 3 26 3 15 6 29 2 15 5 29 13 20 13 20 14 21 14 21 17 22 23 17 22 23 10 24 10 24 11 25 11 25 4 18 4 18 8 24 8 24 8 25 8 25 1 27 28 1 27 28 1 27 28 2 6 2 28.9962 -151.5192 -151.796 27.6885 -0.9935 178.6002 179.6703 -0.736 -178.7591 3.2138 0.595 -177.4322 -0.3327 179.8657 -0.1634 177.8063 179.2468 -0.2712 0.2352 -179.8517 179.8786 -0.083 -0.069 -179.9826 178.9526 -2.0682 -0.5291 178.4501 -178.3229 2.9325 1.1634 -177.5811 -87.1547 33.3246 152.3326 90.4542 -149.0665 -30.0585 178.4103 -2.348 0.737 179.9787 -177.761 1.8387 -0.0869 179.5128 0.6894 -179.4669 -179.6984 0.1453 -0.4327 -179.6786 -179.4036 1.3505 -0.8545 179.5443 177.902 -1.6992 -179.942 -62.5836 62.7044 58.462 175.8204 -58.8915 -58.3141 59.0443 -175.6677 -0.1176 179.8431 -179.9134 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.0718999999998 AuxInfo=1/0/N:13,14,10,11,12,17,19,16,8,7,15,18,9,1,2,6,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:29ClClNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s3;;s3s5;s7;s7;s8;s8s10;s8s11;s4s9;s3s4;s1s12;s2s6s15;s5s6;s10;s11;s12;s12;s13;s14;s16;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.007899 0.000000 8.178961 4.981782 0.000000 10.389727 3.283674 2.308979 0.000000 8.928797 4.541808 2.521863 3.644058 0.000000 11.349875 2.631219 4.122093 3.759347 2.445216 0.000000 6.763767 6.396924 1.437094 3.684862 3.180545 5.262488 0.000000 4.066631 9.174734 4.233409 6.433538 5.428938 7.784560 2.796448 0.000000 9.020239 4.026623 1.402918 2.336973 1.371107 2.745272 2.550525 5.221743 0.000000 6.201874 7.062376 2.463565 4.733401 3.135289 5.487581 1.404997 2.431471 3.069089 0.000000 6.209327 7.315118 2.450788 4.317965 4.478969 6.454478 1.406408 2.431022 3.736531 2.444105 0.000000 2.699629 10.672277 5.737125 7.925638 6.807241 9.205876 4.300170 1.503724 6.700173 3.807122 3.806842 0.000000 4.883456 8.451048 3.732950 6.018349 4.413380 6.820760 2.414948 1.403461 4.443807 1.394715 2.805166 2.521391 0.000000 4.894777 8.662247 3.724979 5.699798 5.444827 7.615690 2.416380 1.403689 4.925807 2.806224 1.394744 2.521517 2.424885 0.000000 10.340352 2.711840 2.275502 1.402384 2.487775 2.397139 3.685164 6.466566 1.451986 4.423114 4.656884 7.966417 5.797529 5.976923 0.000000 9.174669 4.562313 1.438838 1.335418 3.620078 4.523621 2.567068 5.207889 2.266426 3.771867 3.038530 6.680878 4.940385 4.410016 2.186965 0.000000 1.793960 11.226634 6.431129 8.648701 7.196053 9.600382 5.036233 2.486318 7.253397 4.533078 4.547730 1.524771 3.306895 3.329746 8.568130 7.464358 0.000000 11.424685 1.702171 3.590969 2.589318 2.840208 1.347750 4.933436 7.653325 2.434857 5.466924 5.987522 9.134679 6.851258 7.271044 1.413362 3.586385 9.649122 0.000000 10.169847 3.917292 3.654452 4.107949 1.352866 1.384205 4.501960 6.770195 2.288093 4.462536 5.775612 8.126308 5.715822 6.784600 2.729983 4.478061 8.452889 2.350744 0.000000 6.951254 6.660336 2.703284 4.772967 2.519807 4.846973 2.177466 3.421797 2.810764 1.094070 3.437715 4.681704 2.161295 3.900227 4.189037 4.061638 5.333586 5.020158 3.737621 0.000000 6.954478 7.134743 2.685851 4.019059 4.954462 6.638000 2.178105 3.414426 3.999786 3.434992 1.089059 4.673897 3.894042 2.153422 4.622615 2.767188 5.347013 5.988256 6.155376 4.343935 0.000000 2.869137 11.081391 6.219611 8.431712 7.096273 9.510018 4.808619 2.164260 7.096156 4.057194 4.550389 1.112408 2.690955 3.383639 8.398084 7.220738 2.175076 9.515113 8.381915 4.762195 5.491323 0.000000 2.863463 11.199090 6.217917 8.273499 7.593314 9.933972 4.810722 2.165467 7.322029 4.557475 4.052777 1.112130 3.392596 2.682286 8.489282 6.972402 2.175078 9.737111 8.935599 5.507351 4.747438 1.757764 0.000000 4.730558 9.088859 4.611067 6.877495 4.844993 7.254438 3.402679 2.166275 5.121531 2.150679 3.896283 2.730102 1.091130 3.415570 6.517819 5.878707 3.374808 7.448161 6.051195 2.476899 4.985121 2.504097 3.723852 0.000000 4.750315 9.436729 4.599716 6.376160 6.448744 8.548175 3.404427 2.165661 5.854573 3.896925 2.151420 2.729280 3.414841 1.090706 6.800590 5.072370 3.413459 8.126446 7.772754 4.990911 2.470092 3.709427 2.485076 4.319185 0.000000 9.037686 5.438163 2.207675 2.157913 4.616622 5.602349 2.867198 5.136572 3.296692 4.165520 2.864235 6.528933 5.131877 4.153317 3.242624 1.084027 7.403208 4.619465 5.544742 4.659547 2.342931 7.118697 6.648132 6.135739 4.633160 0.000000 2.375040 11.065806 6.338006 8.449954 7.244121 9.568109 5.010056 2.777702 7.202480 4.783959 4.323851 2.196074 3.761672 3.165302 8.441729 7.272908 1.106181 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74381 1.22406 0.97369 1.01210 1.08127 0.92100 1.78300 1.80291 1.80273 0.22877 0.22755 0.22754 0.67409 0.92294 0.92083 0.53389 0.96813 0.96954 0.74384 1.22401 0.97482 1.00909 1.10082 0.89481 1.78658 1.80080 1.80109 0.22788 0.22658 0.22731 0.72607 0.90858 0.90374 0.57006 0.85418 0.92231 1.15922 0.83097 0.82830 0.74430 0.98553 0.97629 1.11761 0.11544 0.08971 0.42881 1.15982 0.83024 0.89229 0.76545 1.02191 1.01700 0.86550 0.05483 0.13267 0.27873 1.15974 0.83032 0.88751 0.73370 1.11012 0.95963 0.86324 0.17512 0.00066 0.29393 1.15975 0.83034 0.88842 0.72911 1.07948 0.99079 0.85815 0.13628 -0.01103 0.28907 1.17434 0.81410 0.76291 0.32066 0.79166 0.93891 0.86235 -0.09585 -0.11987 0.08982 1.17437 0.81397 0.75752 0.38489 0.91271 0.88615 0.79853 -0.16467 -0.16216 0.09873 1.17430 0.81411 0.76635 0.28671 0.86966 0.87854 0.83148 0.08311 -0.02017 0.20576 1.17433 0.81400 0.75323 0.54994 0.94535 0.89546 0.79441 0.07788 0.13887 0.20505 1.17432 0.81403 0.75007 0.54852 0.93186 0.89634 0.81354 0.06082 0.17773 0.21287 1.17424 0.81417 0.72156 0.68184 0.87643 0.92424 0.88885 0.11631 0.19720 0.13194 1.17436 0.81398 0.75171 0.55926 0.92668 0.90002 0.80249 0.07278 0.18458 0.22028 1.17436 0.81400 0.75104 0.55692 0.92993 0.89639 0.80377 0.11921 0.14647 0.21937 1.17427 0.81399 0.75858 0.35267 0.91533 0.85577 0.84626 -0.10036 0.05921 0.22476 1.17446 0.81414 0.78356 0.45118 0.86456 0.87757 0.80928 0.11509 0.11580 0.20852 1.17439 0.81414 0.73392 0.75946 0.73056 0.95951 0.93534 0.06332 0.26886 0.18121 1.17433 0.81403 0.75837 0.62277 0.86781 0.90897 0.80993 0.05671 0.07807 0.22888 1.17448 0.81421 0.78379 0.48333 0.82852 0.96531 0.75609 0.19874 0.14640 0.20344 0.50862 0.20575 0.51731 0.23487 0.50796 0.25189 0.50839 0.25304 0.51683 0.23360 0.51733 0.23409 0.51154 0.21094 0.50957 0.21607 0.50946 0.21414 0.50838 0.23944 -3.4031 -1.1987 -0.4245 3.6329 -161.6753 -119.2725 -122.9239 5.7616 0.5106 -3.8090 -27.0514 15.3514 11.7000 5.7616 0.5106 -3.8090 124.4553 -12.5202 -17.5603 -8.6763 -39.0248 -28.9937 17.1438 -1.6597 -5.7441 8.0411 -14036.2801 -1050.0223 -291.7184 286.5008 184.2641 220.4014 -14.5015 49.5117 -7.9929 -2292.9656 -2036.9864 -240.0823 -49.5344 11.3022 46.1218 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 0 283.0718999999998 AuxInfo=1/0/N:13,14,10,11,12,17,19,16,8,7,15,18,9,1,2,6,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:29ClClNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s3;;s3s5;s7;s7;s8;s8s10;s8s11;s4s9;s3s4;s1s12;s2s6s15;s5s6;s10;s11;s12;s12;s13;s14;s16;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.238664 0.000000 8.339104 5.058949 0.000000 10.544273 3.355273 2.311797 0.000000 9.055318 4.637178 2.495107 3.646188 0.000000 11.473138 2.715076 4.101846 3.766373 2.445658 0.000000 6.926023 6.477300 1.438665 3.686077 3.153081 5.243102 0.000000 4.202627 9.305382 4.283362 6.479718 5.450919 7.812798 2.844911 0.000000 9.183999 4.101337 1.405289 2.342318 1.357875 2.720053 2.558760 5.280261 0.000000 6.351447 7.156293 2.477024 4.755073 3.101617 5.466246 1.415612 2.466781 3.082618 0.000000 6.361422 7.406608 2.466284 4.322589 4.476113 6.458743 1.416077 2.462528 3.763619 2.453143 0.000000 2.821849 10.821330 5.806642 7.992714 6.844766 9.248676 4.368069 1.523523 6.775850 3.862456 3.859311 0.000000 5.025321 8.559435 3.759051 6.049215 4.402959 6.817221 2.438482 1.418252 4.474364 1.408856 2.816458 2.559996 0.000000 5.043873 8.769993 3.754760 5.719191 5.455893 7.633420 2.443004 1.417984 4.967711 2.823788 1.408947 2.559345 2.432876 0.000000 10.485437 2.802084 2.262507 1.403809 2.489378 2.402174 3.675322 6.506503 1.440703 4.427545 4.660558 8.024982 5.815557 5.995708 0.000000 9.312348 4.633971 1.413212 1.340793 3.578789 4.499704 2.543173 5.232632 2.244596 3.766136 3.025838 6.729093 4.945134 4.412894 2.165063 0.000000 1.893103 11.352267 6.478060 8.688872 7.226773 9.628904 5.083403 2.510023 7.311911 4.569791 4.585017 1.539263 3.335899 3.365488 8.605194 7.483333 0.000000 11.550671 1.809014 3.568126 2.595035 2.828854 1.342807 4.911817 7.680425 2.403102 5.450776 5.986041 9.178561 6.850794 7.283173 1.411760 3.566869 9.672532 0.000000 10.297915 3.998465 3.635787 4.112588 1.363123 1.373795 4.485163 6.801248 2.270375 4.439008 5.783816 8.171368 5.712972 6.806906 2.732676 4.446687 8.489994 2.334277 0.000000 7.096866 6.744539 2.704721 4.791784 2.460777 4.806966 2.176839 3.456444 2.806112 1.092241 3.441673 4.738121 2.179257 3.915940 4.185746 4.050402 5.369398 4.990728 3.690021 0.000000 7.102618 7.219294 2.700774 4.015904 4.957963 6.648043 2.187004 3.448547 4.027399 3.448675 1.094908 4.728257 3.910911 2.170497 4.624720 2.755640 5.382887 5.990472 6.169649 4.350915 0.000000 2.967918 11.233065 6.292456 8.510649 7.120181 9.541724 4.878345 2.175849 7.167492 4.113140 4.604277 1.104633 2.727176 3.419023 8.459300 7.281132 2.165827 9.555984 8.410854 4.822624 5.550468 0.000000 2.966802 11.348018 6.289727 8.343561 7.626337 9.975737 4.879121 2.176003 7.396896 4.614261 4.103951 1.104564 3.429893 2.712808 8.548244 7.029521 2.166011 9.782308 8.977119 5.566807 4.801453 1.779910 0.000000 4.869046 9.197327 4.637769 6.912516 4.832409 7.246106 3.427576 2.178596 5.150070 2.163989 3.912860 2.764603 1.096429 3.429614 6.537473 5.886482 3.409272 7.445752 6.042939 2.497548 5.007299 2.532580 3.759936 0.000000 4.902157 9.543040 4.630580 6.390888 6.468848 8.573915 3.432595 2.179227 5.900432 3.920085 2.166749 2.765020 3.430138 1.096326 6.820209 5.075464 3.458622 8.143293 7.804922 5.012213 2.486102 3.744406 2.508921 4.341375 0.000000 9.177324 5.500926 2.189122 2.149047 4.578171 5.581106 2.843569 5.154613 3.281370 4.161833 2.840197 6.573833 5.135420 4.145706 3.220910 1.087378 7.420426 4.601877 5.516871 4.653627 2.313959 7.181347 6.704374 6.144341 4.622654 0.000000 2.430393 11.205337 6.396822 8.496825 7.300717 9.622047 5.067525 2.811290 7.279515 4.830606 4.371547 2.207534 3.798299 3.211416 8.493193 7.298416 1.100266 9.587550 8.557544 5.709535 4.999465 3.100829 2.530446 4.117613 3.096462 7.186147 0.000000 2.430215 11.089381 6.401582 8.665370 6.764375 9.166760 5.068714 2.812432 7.044975 4.348931 4.852670 2.207663 3.169666 3.836398 8.404494 7.546495 1.100225 9.355288 7.954627 4.977138 5.734292 2.529411 3.100946 3.020817 4.175661 7.641189 1.806252 0.000000 10.465466 4.814324 4.563168 5.204428 2.099065 2.100138 5.219572 7.249007 3.265335 4.927119 6.534529 8.518750 6.067470 7.427049 3.824562 5.487821 8.727653 3.302117 1.092471 4.065760 7.018118 8.677235 9.406957 6.222040 8.450134 6.543477 8.861636 8.073015 0.000000 1.1379707 0.0977242 0.0919498 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 51148 LenC2= 8347 LenP2D= 26858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.97D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1639.13854976776 -1639.11313932465 0.025410443101 -1639.31326810966 -0.200128785010 -1639.29933205393 0.013936055733 -1639.36981270624 -0.070480652306 -1639.37718697276 -0.007374266525 -1639.37763115068 -0.000444177918 -1639.37772849472 -0.000097344042 -1639.37773448581 -0.000005991090 -1639.37774971010 -0.000015224289 -1639.37774986745 -0.000000157346 -1639.37774983990 0.000000027546 -1639.37775016680 -0.000000326896 -1639.37775017403 -0.000000007230 -1639.37775017542 -0.000000001392 -1639.37775017557 -0.000000000152 -1639.37775017557 -0.000000000002 -1639.37775017559 -0.000000000015 -1639.37775018 18 1.633875611665e+03 -6.806589605810e+03 2.059277650521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33889838e+00 -4.71587363e-01 -1.67002721e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.036578847 0.005712953 0.000715954 0.043148654 -0.019557195 0.002758707 0.005808436 -0.005457480 0.000036146 0.005913526 -0.006289248 0.000249705 -0.012362448 -0.009535483 -0.001279900 -0.005459921 0.008325704 -0.000303194 0.011509225 -0.002688703 0.001135535 -0.008811216 -0.001156801 -0.004015472 0.015344815 0.005177492 0.000346282 0.008733397 0.008152050 -0.003876119 0.004413052 -0.003526427 0.002019400 -0.004104785 -0.005997256 -0.011736954 -0.000959388 0.004529711 -0.000981907 -0.002550872 -0.004473966 0.002265292 -0.017705332 -0.000596909 -0.001281367 -0.002626252 0.021653729 0.001704534 0.023998646 0.001256577 0.007890666 -0.040092094 0.016237961 -0.002605037 0.011208968 0.000402906 0.001084745 0.000908609 -0.001753923 0.001117081 0.002434016 -0.002434062 0.002150019 0.001261196 0.001637212 0.005086955 0.001522863 0.003083226 0.004232755 -0.001687292 0.002080617 -0.001953568 -0.002652853 -0.002363763 0.000803814 -0.000372198 -0.002066620 -0.000966841 0.000410824 0.000471556 -0.003214912 -0.000172131 -0.003204150 -0.001134934 -0.000480598 -0.007619706 -0.000247384 0.043148654 0.009984565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1639.38872060625 -1639.38877378315 -0.000053176896 -1639.38877187728 0.000001905867 -1639.38877447440 -0.000002597121 -1639.38877452714 -0.000000052743 -1639.38877456630 -0.000000039159 -1639.38877456746 -0.000000001161 -1639.38877456762 -0.000000000155 -1639.38877456762 0.000000000003 -1639.38877457 9 1.633455600959e+03 -6.779414605874e+03 2.045879076233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74383 1.22404 0.97397 1.01230 1.08154 0.92814 1.78215 1.80261 1.80268 0.22934 0.22786 0.22785 0.65668 0.91573 0.91660 0.57256 0.98127 0.98862 0.74386 1.22398 0.97513 1.00949 1.09955 0.90551 1.78517 1.80048 1.80129 0.22860 0.22711 0.22768 0.70022 0.89847 0.90158 0.61131 0.88473 0.94638 1.15920 0.83097 0.82937 0.73266 0.98733 0.98307 1.11907 0.11652 0.07868 0.42568 1.15987 0.83018 0.89657 0.77695 1.01200 1.01046 0.86891 0.05135 0.13030 0.27828 1.15976 0.83029 0.88961 0.74012 1.10581 0.96108 0.86253 0.18073 -0.00454 0.29259 1.15973 0.83035 0.88846 0.72365 1.07767 0.99910 0.86005 0.12723 -0.01926 0.28762 1.17435 0.81412 0.76207 0.33294 0.78818 0.93725 0.85720 -0.09532 -0.12392 0.10086 1.17442 0.81400 0.75622 0.40924 0.90120 0.88207 0.79186 -0.15433 -0.16686 0.11099 1.17428 0.81407 0.76884 0.27043 0.87007 0.88305 0.83728 0.09109 -0.02620 0.20643 1.17436 0.81402 0.75326 0.55921 0.93976 0.89574 0.78809 0.07410 0.13837 0.20673 1.17434 0.81405 0.74934 0.55939 0.92391 0.89343 0.81049 0.05772 0.17196 0.21578 1.17425 0.81419 0.72335 0.67913 0.86633 0.92920 0.88778 0.10661 0.20254 0.12888 1.17439 0.81400 0.75129 0.57330 0.91896 0.89717 0.79602 0.06775 0.17756 0.22535 1.17439 0.81402 0.75075 0.57101 0.92265 0.89495 0.79529 0.11535 0.14341 0.22094 1.17427 0.81398 0.76005 0.34403 0.91414 0.86369 0.84497 -0.12327 0.05578 0.22317 1.17443 0.81413 0.78307 0.44735 0.87131 0.88585 0.80505 0.11427 0.11946 0.20493 1.17450 0.81411 0.73667 0.76640 0.68369 0.95809 0.92998 0.09122 0.25128 0.17362 1.17444 0.81404 0.75018 0.68445 0.83451 0.89938 0.79581 0.05187 0.08092 0.22178 1.17446 0.81420 0.78477 0.47725 0.82696 0.97087 0.75850 0.19441 0.15160 0.20254 0.50861 0.20272 0.51469 0.24164 0.51024 0.24996 0.51065 0.25148 0.51443 0.24134 0.51469 0.24132 0.51087 0.21189 0.51123 0.21570 0.51124 0.21357 0.51314 0.22845 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 Cl Cl N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.067750 0.029474 -0.262544 -0.014880 -0.017978 0.065403 0.452273 0.481208 0.110666 -0.343635 -0.370406 -0.512258 -0.395793 -0.402754 0.129201 -0.219855 -0.579557 -0.307381 -0.355566 0.288668 0.243663 0.239807 0.237876 0.244232 0.243987 0.277242 0.273063 0.275188 0.258408 0.00000 -1.37156643e+00 -3.98249986e-01 -2.15279590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4862 -1.0123 -0.5472 3.6712 -168.9280 -119.0102 -123.4418 7.6692 0.8689 -3.8516 -31.8013 18.1165 13.6849 7.6692 0.8689 -3.8516 128.3379 -12.0129 -20.8951 -7.5448 -40.3893 -37.5449 17.7756 -1.7716 -7.3904 9.9330 -14743.7226 -1059.4033 -300.7998 378.2254 227.1260 250.4742 -14.1247 59.2143 -5.7944 -2344.7540 -2099.8405 -243.6813 -53.9191 14.1603 55.0796 0 -1639.3887746 8.613E-9 1.157E-4 -23.6435115,13.4691421,10.1743694,5.7018276,0.6459942,-2.8635671 C01 [X(C13H10Cl2N4)] -1.3715664 -0.39825 -0.2152796 @ 0.000076039 -0.000002987 0.000020460 -0.000175573 0.000069637 -0.000014276 -0.000003255 0.000236232 -0.000188347 0.000139943 0.000054685 -0.000197370 0.000105892 0.000092508 0.000013251 -0.000007538 0.000064585 -0.000031636 0.000014395 -0.000001696 -0.000086927 -0.000094315 -0.000020389 -0.000053670 -0.000051126 -0.000209176 0.000069452 0.000047920 0.000063283 0.000022232 0.000022612 -0.000022801 -0.000024724 0.000027281 0.000066103 0.000134018 -0.000026161 0.000016116 0.000008573 -0.000014782 -0.000035441 0.000012260 -0.000368947 -0.000199034 -0.000008369 0.000324262 0.000220782 0.000360286 -0.000196018 -0.000060914 -0.000159257 0.000401708 -0.000189088 0.000041302 -0.000280037 -0.000141538 0.000041388 0.000002794 -0.000008705 0.000012926 -0.000008645 -0.000008967 0.000030386 0.000000450 0.000016462 -0.000007752 -0.000001783 -0.000020423 0.000027504 -0.000011692 0.000015582 -0.000011390 -0.000020731 -0.000013336 0.000012763 0.000008467 0.000056383 -0.000023923 0.000035911 -0.000014364 0.000018673 0.000033473 0.000010574 0.000010522 0.000019457 -0.000034076 -0.000028357 283.0718999999998 AuxInfo=1/0/N:13,14,10,11,12,17,19,16,8,7,15,18,9,1,2,6,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:29ClClNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s3;;s3s5;s7;s7;s8;s8s10;s8s11;s4s9;s3s4;s1s12;s2s6s15;s5s6;s10;s11;s12;s12;s13;s14;s16;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000264773 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H10Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.0718999999998 0 1 AuxInfo=1/0/N:13,14,10,11,12,17,19,16,8,7,15,18,9,1,2,6,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:29ClClNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s3;;s3s5;s7;s7;s8;s8s10;s8s11;s4s9;s3s4;s1s12;s2s6s15;s5s6;s10;s11;s12;s12;s13;s14;s16;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24313.inp" -scrdir="/scratch/" chk=000264773-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264773 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000374 0.000115 0.053747 0.016843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.753624e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.6911550396 226 520 226 75 75 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 29 29 29 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 0 283.0718999999998 AuxInfo=1/0/N:13,14,10,11,12,17,19,16,8,7,15,18,9,1,2,6,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:29ClClNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s3;;s3s5;s7;s7;s8;s8s10;s8s11;s4s9;s3s4;s1s12;s2s6s15;s5s6;s10;s11;s12;s12;s13;s14;s16;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.238664 0.000000 8.339105 5.058949 0.000000 10.544273 3.355273 2.311797 0.000000 9.055317 4.637178 2.495107 3.646188 0.000000 11.473139 2.715076 4.101846 3.766373 2.445659 0.000000 6.926023 6.477300 1.438665 3.686077 3.153081 5.243101 0.000000 4.202627 9.305383 4.283362 6.479718 5.450920 7.812799 2.844912 0.000000 9.183999 4.101336 1.405289 2.342318 1.357875 2.720053 2.558761 5.280262 0.000000 6.351447 7.156293 2.477023 4.755073 3.101616 5.466246 1.415612 2.466782 3.082618 0.000000 6.361422 7.406608 2.466285 4.322589 4.476113 6.458743 1.416078 2.462528 3.763620 2.453144 0.000000 2.821849 10.821330 5.806642 7.992714 6.844766 9.248676 4.368069 1.523522 6.775850 3.862456 3.859311 0.000000 5.025321 8.559434 3.759051 6.049215 4.402958 6.817221 2.438482 1.418252 4.474364 1.408856 2.816458 2.559996 0.000000 5.043873 8.769992 3.754760 5.719191 5.455892 7.633419 2.443004 1.417984 4.967711 2.823787 1.408947 2.559345 2.432875 0.000000 10.485437 2.802084 2.262507 1.403809 2.489379 2.402174 3.675322 6.506504 1.440703 4.427545 4.660558 8.024982 5.815557 5.995707 0.000000 9.312348 4.633970 1.413212 1.340793 3.578789 4.499704 2.543173 5.232632 2.244596 3.766136 3.025839 6.729093 4.945134 4.412894 2.165063 0.000000 1.893103 11.352267 6.478061 8.688873 7.226773 9.628904 5.083404 2.510023 7.311912 4.569792 4.585017 1.539263 3.335899 3.365488 8.605194 7.483333 0.000000 11.550671 1.809014 3.568125 2.595034 2.828854 1.342808 4.911817 7.680425 2.403102 5.450776 5.986041 9.178560 6.850794 7.283173 1.411760 3.566868 9.672532 0.000000 10.297915 3.998465 3.635787 4.112588 1.363123 1.373795 4.485163 6.801249 2.270375 4.439008 5.783816 8.171367 5.712972 6.806906 2.732677 4.446687 8.489994 2.334278 0.000000 7.096866 6.744539 2.704721 4.791784 2.460777 4.806967 2.176839 3.456444 2.806113 1.092240 3.441673 4.738121 2.179256 3.915939 4.185747 4.050402 5.369398 4.990728 3.690021 0.000000 7.102618 7.219294 2.700775 4.015904 4.957963 6.648044 2.187004 3.448547 4.027399 3.448675 1.094908 4.728257 3.910910 2.170497 4.624720 2.755640 5.382887 5.990472 6.169649 4.350915 0.000000 2.967918 11.233065 6.292456 8.510649 7.120180 9.541724 4.878345 2.175848 7.167493 4.113140 4.604276 1.104633 2.727176 3.419023 8.459300 7.281132 2.165826 9.555983 8.410854 4.822624 5.550468 0.000000 2.966802 11.348018 6.289727 8.343561 7.626337 9.975737 4.879121 2.176003 7.396897 4.614261 4.103951 1.104564 3.429893 2.712809 8.548244 7.029521 2.166012 9.782308 8.977119 5.566806 4.801453 1.779909 0.000000 4.869046 9.197327 4.637769 6.912516 4.832409 7.246107 3.427576 2.178596 5.150071 2.163989 3.912860 2.764602 1.096429 3.429613 6.537473 5.886483 3.409271 7.445752 6.042940 2.497548 5.007299 2.532579 3.759936 0.000000 4.902157 9.543040 4.630581 6.390889 6.468848 8.573916 3.432595 2.179227 5.900433 3.920086 2.166749 2.765020 3.430139 1.096327 6.820210 5.075464 3.458623 8.143294 7.804922 5.012214 2.486102 3.744406 2.508921 4.341375 0.000000 9.177324 5.500926 2.189122 2.149048 4.578171 5.581106 2.843568 5.154612 3.281370 4.161833 2.840197 6.573832 5.135420 4.145705 3.220910 1.087378 7.420426 4.601877 5.516871 4.653627 2.313958 7.181346 6.704373 6.144340 4.622654 0.000000 2.430392 11.205337 6.396822 8.496826 7.300717 9.622048 5.067526 2.811290 7.279515 4.830606 4.371547 2.207534 3.798299 3.211416 8.493193 7.298417 1.100266 9.587550 8.557545 5.709535 4.999465 3.100829 2.530447 4.117612 3.096462 7.186147 0.000000 2.430215 11.089382 6.401582 8.665370 6.764375 9.166760 5.068714 2.812432 7.044976 4.348931 4.852670 2.207663 3.169666 3.836398 8.404495 7.546496 1.100225 9.355288 7.954627 4.977138 5.734292 2.529410 3.100945 3.020816 4.175661 7.641188 1.806252 0.000000 10.465465 4.814325 4.563167 5.204427 2.099065 2.100138 5.219571 7.249007 3.265334 4.927118 6.534528 8.518749 6.067469 7.427048 3.824562 5.487820 8.727653 3.302117 1.092470 4.065760 7.018118 8.677234 9.406956 6.222040 8.450134 6.543476 8.861635 8.073014 0.000000 C13H10Cl2N4 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 0 283.0718999999998 AuxInfo=1/0/N:13,14,10,11,12,17,19,16,8,7,15,18,9,1,2,6,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:29ClClNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s3;;s3s5;s7;s7;s8;s8s10;s8s11;s4s9;s3s4;s1s12;s2s6s15;s5s6;s10;s11;s12;s12;s13;s14;s16;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1379707 0.0977242 0.0919498 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= 10153 NPrTT= 51148 LenC2= 8347 LenP2D= 26858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.97D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1639.16362795730 -1639.12417793288 0.039450024420 -1639.32772612728 -0.203548194403 -1639.32443741401 0.003288713267 -1639.38400038540 -0.059562971384 -1639.38828641860 -0.004286033200 -1639.38866318885 -0.000376770256 -1639.38873922681 -0.000076037960 -1639.38874594711 -0.000006720293 -1639.38878727553 -0.000041328422 -1639.38878720825 0.000000067283 -1639.38878744964 -0.000000241391 -1639.38878771514 -0.000000265506 -1639.38878773704 -0.000000021896 -1639.38878773814 -0.000000001103 -1639.38878773851 -0.000000000367 -1639.38878773855 -0.000000000045 -1639.38878773854 0.000000000016 -1639.38878774 18 1.633455456205e+03 -6.779414308323e+03 2.045878909340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 402653184 MDV= 73478543 LenX= 73478543 LenY= 73427026 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857033. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.26D-14 1.11D-09 XBig12= 6.62D+02 1.21D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.26D-14 1.11D-09 XBig12= 2.19D+02 3.03D+00. 87 vectors produced by pass 2 Test12= 1.26D-14 1.11D-09 XBig12= 1.30D+00 2.23D-01. 87 vectors produced by pass 3 Test12= 1.26D-14 1.11D-09 XBig12= 2.21D-03 5.63D-03. 76 vectors produced by pass 4 Test12= 1.26D-14 1.11D-09 XBig12= 5.36D-07 6.30D-05. 17 vectors produced by pass 5 Test12= 1.26D-14 1.11D-09 XBig12= 5.18D-11 6.32D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.11D-09 XBig12= 1.42D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.861 -3.392 173.454 10.050 10.579 88.886 552.614 -0.513 387.861 26.770 37.563 146.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1865.400S Mon Mar 5 23:53:06 2018 -100.71588 -100.69193 -14.10596 -14.04223 -14.03538 -14.03313 -10.02490 -10.01272 -10.00122 -9.99431 -9.98807 -9.97712 -9.96878 -9.94654 -9.94315 -9.93803 -9.93601 -9.93553 -9.93084 -9.19466 -9.17061 -7.02062 -7.00728 -7.00562 -6.99631 -6.98279 -6.98260 -0.99069 -0.93670 -0.87812 -0.85297 -0.80953 -0.78549 -0.77985 -0.73806 -0.72626 -0.71030 -0.67788 -0.63650 -0.62680 -0.61175 -0.58124 -0.56982 -0.54898 -0.53542 -0.50710 -0.48878 -0.46343 -0.45951 -0.44834 -0.43953 -0.43196 -0.42037 -0.41431 -0.40605 -0.39790 -0.39575 -0.39137 -0.37563 -0.35393 -0.34936 -0.34414 -0.33299 -0.32781 -0.29791 -0.28854 -0.28124 -0.27793 -0.26053 -0.26037 -0.25804 -0.25659 -0.25058 -0.23504 -0.23074 -0.10676 -0.08904 -0.07094 -0.06284 -0.03622 -0.02465 -0.01970 0.05604 0.05920 0.06800 0.07177 0.07830 0.08729 0.10192 0.11263 0.11521 0.12567 0.13293 0.13560 0.13845 0.14383 0.15692 0.16532 0.17310 0.17745 0.18588 0.19481 0.20113 0.20580 0.21881 0.22778 0.22861 0.24301 0.24618 0.25722 0.25971 0.26351 0.26860 0.27576 0.28498 0.28866 0.29162 0.30090 0.31576 0.31867 0.32119 0.33559 0.34133 0.34323 0.35596 0.35662 0.36472 0.37018 0.37930 0.38274 0.39218 0.39822 0.40629 0.40949 0.41926 0.42158 0.43670 0.44426 0.46046 0.46780 0.48131 0.48495 0.49621 0.52891 0.53718 0.54716 0.55390 0.56589 0.58226 0.59025 0.59752 0.61039 0.61417 0.63555 0.64042 0.64731 0.66124 0.67497 0.69862 0.70417 0.70734 0.71826 0.72120 0.72493 0.73967 0.75769 0.78395 0.81367 0.82635 0.84727 0.85882 0.87523 0.87788 0.90987 0.91406 0.93076 0.94776 0.96641 0.98556 1.00336 1.02383 1.03609 1.05591 1.06253 1.08312 1.09326 1.11448 1.14126 1.15797 1.17920 1.19469 1.22465 1.32865 1.34822 1.37530 1.39198 1.41945 1.46201 1.48242 5.86638 5.89031 5.90002 5.90085 5.90137 5.91793 8.66440 8.82803 22.27490 22.33766 22.43273 22.46411 22.48549 22.52517 22.54142 22.54560 22.60368 22.63516 22.66426 22.69136 22.75464 31.45382 31.48086 31.49470 31.52532 217.54060 217.73250 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 Cl Cl N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.067746 0.029469 -0.262600 -0.014889 -0.017977 0.065373 0.452297 0.481190 0.110665 -0.343663 -0.370397 -0.512320 -0.395769 -0.402769 0.129172 -0.219823 -0.579545 -0.307331 -0.355547 0.288682 0.243674 0.239826 0.237888 0.244244 0.243989 0.277244 0.273060 0.275192 0.258412 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 Cl Cl N N N N C C C C C C C C C C C C C -0.067746 0.029469 -0.262600 -0.014889 -0.017977 0.065373 0.452297 0.481190 0.110665 -0.054981 -0.126724 -0.034607 -0.151525 -0.158780 0.129172 0.057421 -0.031292 -0.307331 -0.097135 0.00000 1.35360608e+00 -4.45911198e-01 2.33962660e-01 3.27860687e+02 -3.39187781e+00 1.73453663e+02 1.00499018e+01 1.05786480e+01 8.88861923e+01 -3.6212 -0.0014 -0.0007 -0.0006 2.0735 6.1978 24.7745 25.8239 39.3920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7254 25.7934 39.3632 59.2830 78.4754 97.0244 133.3926 169.5444 190.3478 214.2200 240.4604 262.6108 304.9882 341.3462 376.2264 384.1819 405.5025 411.7684 522.7090 545.8620 553.9045 572.4913 623.4979 630.3391 640.5744 650.4086 665.8796 681.3168 743.6817 782.3617 787.9754 797.8616 813.1102 837.0831 840.3721 848.7273 888.2072 916.2973 958.0113 973.4455 981.6505 984.0416 1016.0171 1040.2249 1099.9183 1109.0321 1134.0662 1153.4398 1168.8633 1199.9645 1217.0734 1233.9399 1253.6058 1266.4804 1269.4520 1301.4394 1308.5853 1321.4228 1326.4900 1367.2221 1385.2228 1398.2606 1422.4661 1444.2675 1456.7934 1481.3420 1497.1675 1512.5702 1557.3536 1589.3577 1623.9399 3015.1266 3056.8600 3074.0965 3129.6807 3134.1179 3141.8505 3156.8571 3185.1952 3186.3223 3241.8241 6.8190 10.7728 4.4987 6.7879 2.5757 6.7579 8.5682 13.7154 8.2618 7.6344 5.4566 5.4994 5.2412 5.0638 4.5308 11.3678 2.9486 4.9435 3.2647 4.5839 6.3245 7.5841 7.3480 6.7642 5.6550 6.0484 7.6748 4.6182 4.2124 1.1354 6.4465 7.4470 4.0641 1.2922 1.5857 1.7679 8.7327 1.4357 1.3776 1.4015 3.0941 2.0259 2.7641 4.4719 1.3301 5.7111 1.6032 2.0934 4.6035 1.1414 2.4723 2.6737 1.2288 1.2675 2.5802 3.8566 4.9596 1.3513 1.3322 5.2212 7.0632 1.7861 3.0094 4.4348 1.0878 1.1030 8.3781 2.8419 10.7987 7.3338 6.3304 1.0599 1.0563 1.1036 1.0890 1.0909 1.1117 1.0960 1.0950 1.0930 1.0985 0.0025 0.0042 0.0041 0.0141 0.0093 0.0375 0.0898 0.2323 0.1764 0.2064 0.1859 0.2235 0.2872 0.3476 0.3779 0.9886 0.2857 0.4938 0.5255 0.8047 1.1433 1.4645 1.6830 1.5835 1.3672 1.5075 2.0050 1.2631 1.3726 0.4094 2.3583 2.7931 1.5831 0.5335 0.6598 0.7503 4.0591 0.7102 0.7449 0.7825 1.7567 1.1558 1.6811 2.8510 0.9481 4.1387 1.2148 1.6409 3.7056 0.9684 2.1577 2.3986 1.1378 1.1978 2.4498 3.8486 5.0038 1.3902 1.3811 5.7505 7.9853 2.0574 3.5877 5.4503 1.3601 1.4260 11.0646 3.8308 15.4310 10.9150 9.8361 5.6773 5.8157 6.1446 6.2848 6.3134 6.4653 6.4355 6.5454 6.5380 6.8016 0.5195 0.8415 0.8537 0.2186 2.6445 0.5187 0.0601 0.5435 0.2464 3.2876 4.5648 1.9194 1.9200 6.6562 3.9029 4.0580 0.3260 0.4113 17.8329 8.5541 23.6217 4.9931 5.3366 6.6633 14.1999 12.7094 4.9243 47.4612 27.8062 2.9821 5.0769 31.8818 19.2248 2.1296 21.6288 36.6348 113.7698 12.6925 0.2950 1.4834 5.6383 4.9220 14.3339 20.7143 0.9055 22.7714 6.7638 19.6112 106.1274 2.7156 1.5721 126.0086 9.2179 0.9505 0.0675 24.3032 149.1697 20.8741 4.4716 19.7530 15.0768 68.1399 12.7131 124.2335 2.5521 17.1399 191.9218 121.7639 121.8827 5.3573 6.4467 13.9413 19.1406 5.6597 10.4359 13.9483 14.3697 6.8596 0.8135 7.4140 0.6731 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 0.17 0.12 -0.01 0.08 0.15 -0.01 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