Gaussian 09 GINC-KIMIK2073 CBGUSER 000206064 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.0612999999998 0 1 AuxInfo=1/0/N:13,12,18,15,9,11,17,8,6,7,19,14,10,16,2,1,5,3,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s14;s15;s2s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29588.inp" -scrdir="/scratch/" chk=000206064.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 000206064 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 17 17 18 18 14 19 16 32 16 6 8 10 7 12 9 11 9 13 20 14 15 16 21 22 23 24 25 26 27 28 17 18 29 19 30 19 31 1.7106 1.7205 1.3771 0.9935 1.2094 1.4164 1.4208 1.4335 1.3967 1.4743 1.435 1.4845 1.3866 1.4765 1.0707 1.4098 1.4066 1.5042 1.1147 1.1157 1.0986 1.1103 1.0993 1.1008 1.1015 1.0994 1.3971 1.3953 1.0926 1.3967 1.0927 1.3987 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 5 5 14 7 7 7 16 16 21 6 6 6 23 23 24 8 8 8 26 26 27 1 1 10 10 10 18 3 3 4 14 14 19 15 15 19 2 2 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 8 10 10 7 12 12 9 11 11 9 13 13 8 20 20 14 15 15 16 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 17 17 18 29 29 4 11 11 19 30 30 19 31 31 17 18 18 112.9103 109.1181 125.8525 125.0268 106.8496 123.2839 129.8655 108.4522 126.6302 124.9121 107.3154 122.314 130.3642 108.2607 125.1554 126.5827 120.8152 119.6388 119.5447 110.8722 110.4862 110.3318 108.758 110.1368 106.1372 113.3166 110.3772 111.6946 106.137 107.7428 107.2383 111.0512 111.6404 112.2875 106.9246 107.1436 107.5138 120.0839 119.0717 120.8444 120.1234 119.608 120.268 119.418 110.0792 130.4774 118.284 120.6917 121.0241 119.1154 120.442 120.4423 118.8667 119.046 122.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 8 8 10 10 6 6 10 10 6 6 8 8 5 5 12 12 5 5 5 7 7 7 6 6 11 11 6 6 6 9 9 9 5 5 13 13 5 5 5 9 9 9 5 5 15 15 5 5 14 14 7 7 21 21 22 22 1 1 10 10 10 10 29 29 14 14 30 30 15 15 31 31 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 11 7 12 7 12 9 13 9 13 14 15 14 15 9 11 9 11 23 24 25 23 24 25 8 20 8 20 16 21 22 16 21 22 7 20 7 20 26 27 28 26 27 28 1 17 1 17 18 29 18 29 3 4 3 4 3 4 19 30 19 30 19 31 19 31 2 18 2 18 2 17 2 17 2.6781 -178.9686 0.6297 -179.7137 -179.9384 -0.2819 -0.413 178.7518 -179.8507 -0.6858 -74.2065 106.2103 105.1379 -74.4453 -0.6004 178.5722 179.7737 -1.0537 26.0766 144.9551 -95.8355 -154.3517 -35.4732 83.7362 0.3566 -179.2752 -178.8337 1.5344 68.1287 -52.5252 -169.5809 -112.8284 126.5177 9.4621 0.0365 179.6617 -179.0371 0.588 179.459 -61.313 59.5182 -1.5875 117.6406 -121.5282 0.1595 -179.8009 179.7431 -0.2173 179.562 -0.7164 -0.0265 179.6951 112.0279 -69.8579 -126.2994 51.8148 -10.3761 167.7381 -179.6615 0.1755 0.2992 -179.8637 0.1776 179.9668 -179.5421 0.2471 179.8443 -0.1453 0.0078 -179.9818 179.9182 -0.0922 0.129 -179.8814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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= 11026 NPrTT= 55051 LenC2= 9544 LenP2D= 30510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.14D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00185 0.00370 0.00889 0.01073 0.01384 0.01484 0.01567 0.01604 0.01763 0.01945 0.01988 0.02044 0.02085 0.02107 0.02121 0.02130 0.02134 0.02136 0.02463 0.03413 0.04034 0.04395 0.05702 0.06638 0.07179 0.07212 0.07497 0.07568 0.09799 0.13106 0.14573 0.15838 0.15986 0.15998 0.16000 0.16007 0.16011 0.16028 0.16093 0.16127 0.16364 0.17993 0.20999 0.22531 0.24036 0.24478 0.24550 0.24695 0.24978 0.24995 0.25014 0.25061 0.25244 0.25574 0.25998 0.27123 0.29026 0.32021 0.32161 0.32430 0.32606 0.33547 0.33613 0.33758 0.33902 0.33983 0.34060 0.34517 0.34581 0.34728 0.34849 0.35180 0.35928 0.37467 0.37924 0.40529 0.40811 0.41541 0.41717 0.42750 0.44673 0.44884 0.45866 0.46083 0.47184 0.48020 0.49172 0.49613 1.00882 RFO step: Lambda=-5.98956214D-08. 1 2 3 0.00181397 0.00000187 0.00000000 0.00000159 0.00000010 0.00000010 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 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 3.42672 3.43576 2.65017 1.88245 2.36600 2.67542 2.67454 2.70490 2.65007 2.84032 2.72686 2.86941 2.63784 2.83748 2.05861 2.67953 2.67779 2.87682 2.08584 2.08231 2.09122 2.08214 2.09310 2.08316 2.09223 2.09226 2.66351 2.66521 2.06825 2.66073 2.06486 2.66201 2.06552 1.90520 1.92087 2.17498 2.18679 1.86288 2.13528 2.28443 1.88433 2.19822 2.20052 1.86192 2.13609 2.28511 1.89477 2.20211 2.18631 2.13454 2.09012 2.05851 1.93922 1.93825 1.91728 1.87063 1.90153 1.89563 1.94874 1.91272 1.96966 1.86490 1.87205 1.89185 1.90819 1.95758 1.96183 1.87784 1.87974 1.87517 2.09424 2.06135 2.12751 2.12177 2.06277 2.09862 2.12772 1.94789 2.20738 2.06170 2.10634 2.11512 2.06676 2.11046 2.10594 2.07112 2.08198 2.13008 0.04644 -3.07500 0.00347 -3.10484 -3.10412 0.07075 -0.00210 -3.13262 3.10521 -0.02531 -1.81025 1.32526 1.37048 -1.77720 -0.00343 -3.12984 3.10097 -0.02544 0.89982 2.96258 -1.21056 -2.19961 -0.13684 1.97320 0.00222 -3.13605 3.12861 -0.00966 1.37033 -0.71011 -2.80748 -1.75340 2.44935 0.35198 -0.00008 3.13823 3.12914 -0.01574 3.03986 -1.16189 0.95335 -0.08770 1.99374 -2.17420 0.01804 -3.13759 -3.11758 0.00998 -3.13801 0.01261 -0.00224 -3.13480 1.61286 -1.50746 -2.54985 0.61302 -0.50179 2.66108 3.11879 -0.01356 -0.00902 -3.14137 -0.00605 -3.14008 3.12633 -0.00769 -3.13970 0.00025 -0.00741 3.13254 -3.13613 0.00711 -0.00208 3.14116 0.00004 0.00004 0.00001 0.00000 -0.00010 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 0.00005 0.00007 0.00010 0.00000 -0.00006 0.00002 0.00002 -0.00003 -0.00004 0.00001 0.00005 -0.00009 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00006 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00009 -0.00008 0.00001 0.00003 -0.00004 -0.00001 0.00012 -0.00012 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00023 -0.00008 0.00009 -0.00012 0.00004 -0.00018 0.00005 -0.00004 -0.00003 -0.00009 0.00007 0.00004 0.00000 -0.00004 0.00006 0.00000 -0.00001 -0.00001 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0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00010 0.00009 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00004 0.00004 0.00001 0.00021 0.00004 -0.00001 -0.00002 -0.00012 -0.00011 0.00002 0.00007 -0.00002 -0.00005 0.00001 -0.00004 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00009 -0.00018 0.00004 -0.00023 -0.00043 -0.00071 0.00000 -0.00009 0.00048 0.00039 0.00092 0.00080 0.00038 0.00025 -0.00007 -0.00018 0.00024 0.00012 0.00223 0.00222 0.00222 0.00188 0.00188 0.00187 0.00007 -0.00014 0.00018 -0.00002 0.00005 -0.00009 0.00003 -0.00008 -0.00022 -0.00010 -0.00004 0.00016 0.00006 0.00026 0.00006 0.00002 0.00002 -0.00005 -0.00009 -0.00009 0.00013 -0.00009 0.00026 0.00003 0.00012 -0.00005 -0.00001 -0.00017 -0.00094 -0.00103 -0.00077 -0.00086 -0.00098 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0.00154 -0.00014 -0.00025 0.00001 -0.00009 0.00398 0.00387 0.00386 0.00381 0.00369 0.00369 0.00010 -0.00018 0.00020 -0.00007 0.00074 0.00064 0.00097 0.00062 0.00052 0.00085 -0.00001 0.00026 0.00056 0.00084 -0.00022 -0.00029 -0.00028 -0.00087 -0.00094 -0.00094 -0.00001 -0.00005 0.00005 0.00000 0.00002 -0.00007 -0.00004 -0.00012 0.00179 0.00165 0.00193 0.00179 0.00147 0.00133 -0.00002 0.00001 0.00003 0.00005 0.00004 -0.00004 0.00013 0.00004 0.00009 -0.00002 0.00007 -0.00005 -0.00012 -0.00001 -0.00004 0.00007 3.42677 3.43584 2.65033 1.88246 2.36590 2.67539 2.67455 2.70490 2.65007 2.84029 2.72692 2.86926 2.63781 2.83749 2.05861 2.67954 2.67778 2.87684 2.08593 2.08232 2.09123 2.08213 2.09308 2.08317 2.09224 2.09225 2.66352 2.66523 2.06825 2.66074 2.06486 2.66200 2.06552 1.90516 1.92086 2.17509 2.18671 1.86291 2.13521 2.28448 1.88430 2.19836 2.20042 1.86193 2.13607 2.28513 1.89477 2.20208 2.18633 2.13450 2.09017 2.05850 1.93967 1.93822 1.91736 1.87050 1.90145 1.89534 1.94881 1.91275 1.96961 1.86475 1.87213 1.89186 1.90821 1.95750 1.96191 1.87782 1.87974 1.87518 2.09418 2.06138 2.12754 2.12175 2.06279 2.09861 2.12768 1.94787 2.20744 2.06164 2.10636 2.11514 2.06675 2.11046 2.10594 2.07111 2.08195 2.13012 0.04617 -3.07541 0.00361 -3.10484 -3.10463 0.07010 -0.00218 -3.13321 3.10579 -0.02525 -1.80791 1.32755 1.37207 -1.77566 -0.00357 -3.13008 3.10098 -0.02553 0.90380 2.96645 -1.20670 -2.19580 -0.13315 1.97688 0.00232 -3.13623 3.12881 -0.00974 1.37107 -0.70948 -2.80651 -1.75278 2.44986 0.35283 -0.00009 3.13849 3.12970 -0.01490 3.03964 -1.16217 0.95307 -0.08857 1.99280 -2.17514 0.01803 -3.13764 -3.11753 0.00999 -3.13799 0.01254 -0.00227 -3.13493 1.61465 -1.50582 -2.54792 0.61480 -0.50032 2.66240 3.11877 -0.01355 -0.00900 -3.14132 -0.00601 -3.14012 3.12646 -0.00765 -3.13961 0.00023 -0.00734 3.13250 -3.13625 0.00711 -0.00212 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000013 0.006641 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.606230e-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 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 17 17 18 18 14 19 16 32 16 6 8 10 7 12 9 11 9 13 20 14 15 16 21 22 23 24 25 26 27 28 17 18 29 19 30 19 31 1.8133 1.8181 1.4024 0.9961 1.252 1.4158 1.4153 1.4314 1.4024 1.503 1.443 1.5184 1.3959 1.5015 1.0894 1.4179 1.417 1.5223 1.1038 1.1019 1.1066 1.1018 1.1076 1.1024 1.1072 1.1072 1.4095 1.4104 1.0945 1.408 1.0927 1.4087 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 5 5 14 7 7 7 16 16 21 6 6 6 23 23 24 8 8 8 26 26 27 1 1 10 10 10 18 3 3 4 14 14 19 15 15 19 2 2 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 8 10 10 7 12 12 9 11 11 9 13 13 8 20 20 14 15 15 16 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 17 17 18 29 29 4 11 11 19 30 30 19 31 31 17 18 18 109.1597 110.0577 124.6171 125.2939 106.7352 122.3426 130.8883 107.9644 125.9487 126.0806 106.6803 122.3889 130.927 108.5621 126.1713 125.2663 122.3002 119.7552 117.9437 111.1092 111.0537 109.8522 107.1795 108.9498 108.6118 111.6546 109.591 112.853 106.8508 107.2608 108.3952 109.3314 112.1613 112.4044 107.5925 107.7011 107.4396 119.9912 118.1069 121.8972 121.5682 118.1879 120.2418 121.9096 111.6056 126.4734 118.1265 120.6842 121.1872 118.4164 120.9207 120.6615 118.6665 119.2887 122.0447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 8 8 10 10 6 6 10 10 6 6 8 8 5 5 12 12 5 5 5 7 7 7 6 6 11 11 6 6 6 9 9 9 5 5 13 13 5 5 5 9 9 9 5 5 15 15 5 5 14 14 7 7 21 21 22 22 1 1 10 10 10 10 29 29 14 14 30 30 15 15 31 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 11 7 12 7 12 9 13 9 13 14 15 14 15 9 11 9 11 23 24 25 23 24 25 8 20 8 20 16 21 22 16 21 22 7 20 7 20 26 27 28 26 27 28 1 17 1 17 18 29 18 29 3 4 3 4 3 4 19 30 19 30 19 31 19 31 2 18 2 18 2 17 2 2.6611 -176.1844 0.1988 -177.8943 -177.8529 4.0539 -0.1203 -179.4859 177.9153 -1.4503 -103.7197 75.9318 78.5227 -101.8258 -0.1963 -179.3266 177.6725 -1.4577 51.5558 169.7436 -69.3599 -126.0284 -7.8406 113.0559 0.1272 -179.6825 179.256 -0.5537 78.5141 -40.6863 -160.8569 -100.4622 140.3374 20.1668 -0.0044 179.8074 179.2866 -0.9016 174.171 -66.5712 54.6231 -5.0247 114.2331 -124.5725 1.0335 -179.7706 -178.624 0.5719 -179.7948 0.7224 -0.1282 -179.611 92.4099 -86.3713 -146.0955 35.1233 -28.7503 152.4685 178.6934 -0.7767 -0.5171 -179.9872 -0.3466 -179.9132 179.1258 -0.4409 -179.8918 0.0143 -0.4245 179.4816 -179.6869 0.4076 -0.1191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0612999999998 AuxInfo=1/0/N:13,12,18,15,9,11,17,8,6,7,19,14,10,16,2,1,5,3,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s14;s15;s2s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.364550 0.000000 6.081795 10.903793 0.000000 4.973893 9.566735 2.235031 0.000000 3.011854 5.935773 5.341638 4.651067 0.000000 3.402081 6.867547 4.321107 3.383334 1.416443 0.000000 4.341498 8.118345 3.349902 3.135840 2.259169 1.396665 0.000000 3.860348 6.845284 5.216016 5.135631 1.420834 2.311570 2.286683 0.000000 4.569185 8.103191 4.068027 4.371973 2.261481 2.297515 1.434988 1.386634 0.000000 2.707589 4.502343 6.621711 5.655455 1.433478 2.537643 3.650085 2.532120 3.646112 0.000000 5.444551 9.441333 2.362485 2.467217 3.706431 2.574550 1.484452 3.716756 2.588640 5.046726 0.000000 3.555508 6.744286 4.794314 3.178753 2.544018 1.474330 2.600787 3.724405 3.745822 3.065945 3.228008 0.000000 4.435940 6.666466 6.461246 6.538683 2.538065 3.719938 3.739880 1.476521 2.599005 3.033815 5.123442 5.051956 0.000000 1.710559 3.979936 6.988134 5.842407 2.472397 3.307437 4.475830 3.518968 4.571508 1.409762 5.785097 3.499618 3.896244 0.000000 4.009617 3.987587 7.751289 6.795397 2.455123 3.514287 4.555992 3.279641 4.445326 1.406594 5.925255 3.937798 3.449495 2.433423 0.000000 5.275484 9.835132 1.377123 1.209438 4.396454 3.193970 2.461142 4.570714 3.566266 5.613810 1.504176 3.474048 5.959122 6.020130 6.701870 0.000000 2.683375 2.689102 8.351101 7.086307 3.753655 4.609037 5.832977 4.757111 5.902527 2.441127 7.133574 4.592906 4.881385 1.397134 2.819788 7.355704 0.000000 4.512643 2.693179 8.999109 7.891668 3.734272 4.755034 5.889919 4.573929 5.798445 2.428065 7.244409 4.933009 4.521512 2.802095 1.395346 7.922827 2.445937 0.000000 3.972206 1.720519 9.241914 7.997953 4.215274 5.178103 6.405125 5.159277 6.392617 2.781829 7.747220 5.186958 5.118102 2.398353 2.408841 8.185972 1.396714 1.398679 0.000000 5.461158 9.040537 4.065252 4.883363 3.301918 3.325499 2.230481 2.199757 1.070728 4.644906 2.921293 4.737743 2.992821 5.551272 5.371769 3.898333 6.868943 6.717751 7.345754 0.000000 6.005858 9.583125 3.139704 2.787545 4.117895 2.873192 2.145806 4.337764 3.347414 5.344375 1.114727 3.160938 5.764500 6.163425 6.053995 2.140922 7.435970 7.341889 7.929178 3.747472 0.000000 6.268730 10.253959 2.383139 3.312659 4.372658 3.460693 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0.76405 0.89577 0.79015 0.10726 0.09244 0.12917 1.17432 0.81401 0.74905 0.51084 0.89600 0.86289 0.88090 -0.02595 0.18673 0.14586 1.17434 0.81407 0.75184 0.51316 0.93160 0.83668 0.86693 0.07787 0.11738 0.12892 1.17438 0.81398 0.75516 0.62022 0.80710 0.88048 0.91166 -0.05613 0.14132 0.10956 0.52324 0.20646 0.50366 0.26539 0.50334 0.24876 0.51227 0.24681 0.49850 0.20041 0.51126 0.25881 0.50967 0.24480 0.51000 0.25092 0.51294 0.25216 0.51239 0.21441 0.50785 0.21222 0.51212 0.22634 0.47371 0.15573 -0.8914 -1.6698 -0.6127 1.9895 -120.4657 -124.2391 -119.2021 1.2866 3.4196 3.0048 0.8366 -2.9368 2.1002 1.2866 3.4196 3.0048 201.4132 -84.4662 -21.8870 28.8734 -15.3076 5.1525 48.3700 -14.6665 2.6147 -1.4936 -7132.5103 -1428.5887 -745.8353 280.6435 272.3144 23.2999 -64.1406 119.2951 -44.4419 -1447.1011 -1219.6255 -351.4595 101.2123 54.7340 68.4612 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 0 285.0612999999998 AuxInfo=1/0/N:13,12,18,15,9,11,17,8,6,7,19,14,10,16,2,1,5,3,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s14;s15;s2s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539797 0.000000 6.282773 10.936916 0.000000 5.974606 9.981186 2.321758 0.000000 3.110318 6.072029 5.172525 4.873502 0.000000 3.915259 6.971026 4.284259 3.642280 1.415771 0.000000 4.664407 8.240732 3.247660 3.279534 2.261504 1.402355 0.000000 3.557226 6.988481 4.943251 5.289642 1.415303 2.319897 2.305021 0.000000 4.476125 8.243388 3.788714 4.462583 2.255148 2.301540 1.442994 1.395883 0.000000 2.805230 4.640855 6.475734 5.911638 1.431369 2.521047 3.644734 2.528403 3.641481 0.000000 5.923544 9.572147 2.420030 2.480163 3.738977 2.602378 1.518429 3.773820 2.639814 5.065484 0.000000 4.422593 6.780991 4.931071 3.534348 2.557407 1.503031 2.642944 3.751351 3.782621 3.035633 3.279084 0.000000 3.741888 6.819120 6.155631 6.708148 2.556244 3.750553 3.784315 1.501532 2.636135 3.048407 5.209185 5.092277 0.000000 1.813340 4.089831 7.009295 6.430220 2.495687 3.523706 4.608561 3.355687 4.523083 1.417947 5.999246 3.868422 3.543902 0.000000 4.110361 4.099227 7.511422 6.789799 2.463744 3.288057 4.444426 3.485205 4.531260 1.417026 5.771152 3.497873 3.875909 2.429329 0.000000 5.903969 10.078943 1.402408 1.252032 4.461858 3.318973 2.507627 4.577391 3.533347 5.699633 1.522350 3.703039 5.972727 6.349716 6.604152 0.000000 2.771827 2.782817 8.381103 7.651402 3.789715 4.777292 5.949930 4.657560 5.883777 2.471687 7.322125 4.871156 4.623663 1.409470 2.827296 7.671938 0.000000 4.633239 2.792104 8.809154 7.955673 3.766583 4.600103 5.819941 4.753949 5.890431 2.467713 7.131195 4.571622 4.889716 2.820290 1.410366 7.883561 2.464051 0.000000 4.079447 1.818126 9.168232 8.315392 4.253911 5.187183 6.432051 5.204346 6.434154 2.822740 7.787048 5.140896 5.177687 2.416640 2.421652 8.329281 1.407996 1.408678 0.000000 5.257577 9.193575 3.735393 4.932970 3.309247 3.352866 2.263736 2.211600 1.089370 4.652382 3.000420 4.802241 3.018513 5.467378 5.518583 3.835780 6.821239 6.864153 7.400303 0.000000 6.510914 9.626452 3.269036 2.666588 4.134148 2.841522 2.174431 4.427150 3.451762 5.321322 1.103781 3.088016 5.894528 6.356083 5.803928 2.128030 7.587210 7.120796 7.893193 3.914014 0.000000 6.640348 10.365094 2.479329 3.293701 4.389631 3.458645 2.157830 4.096955 2.772372 5.782609 1.101909 4.309464 5.394739 6.757298 6.459978 2.149710 8.107108 7.855973 8.561682 2.728854 1.791338 0.000000 3.831415 6.258172 5.349615 3.833277 2.842755 2.170545 3.386702 4.128947 4.371002 2.958383 4.098226 1.106625 5.329451 3.392486 3.572958 4.208814 4.279949 4.418857 4.701787 5.410017 4.035182 5.156205 0.000000 5.203256 7.816193 4.435750 2.722710 3.445018 2.140956 2.794210 4.448531 4.153397 4.104783 2.878909 1.101823 5.882950 4.883186 4.578728 3.087112 5.906520 5.647379 6.213434 5.053487 2.498672 3.956172 1.773566 0.000000 5.073519 6.434261 5.883396 4.467658 2.975093 2.186101 3.338022 4.228740 4.389086 3.152829 3.966798 1.107623 5.466427 4.140551 3.134685 4.615869 4.932346 4.104066 4.890524 5.413305 3.557720 4.913953 1.782932 1.791951 0.000000 4.623573 7.858560 6.179920 7.087893 3.445616 4.448112 4.149980 2.136743 2.782441 4.119236 5.416348 5.885652 1.102362 4.624434 4.893491 6.204204 5.700845 5.928309 6.252900 2.743138 6.189880 5.381902 6.215233 6.566261 6.298014 0.000000 3.043222 6.522496 6.452243 6.961218 2.945017 4.198761 4.374573 2.175913 3.328775 3.154977 5.803605 5.424388 1.107160 3.176625 4.167409 6.336565 4.180210 4.988614 4.966813 3.726943 6.541277 6.081583 5.441354 6.244164 5.888949 1.782914 0.000000 4.251741 6.266707 7.067371 7.442563 2.872425 4.157977 4.389852 2.178922 3.382197 2.988679 5.841027 5.371492 1.107177 3.596455 3.429709 6.750232 4.437333 4.305673 4.718620 3.825516 6.379829 6.046170 5.633766 6.260122 5.529929 1.784163 1.785049 0.000000 4.965990 4.969340 7.427095 6.742732 2.659002 3.221701 4.226634 3.550866 4.383065 2.161249 5.440862 3.472070 4.086565 3.415903 1.094469 6.469912 3.921631 2.177583 3.420351 5.321926 5.351102 6.047004 3.859839 4.454082 2.918152 4.973165 4.632556 3.585843 0.000000 2.897538 2.921653 8.934431 8.220684 4.673425 5.632540 6.760960 5.446562 6.658648 3.460210 8.106214 5.693804 5.303980 2.179998 3.919965 8.305857 1.092678 3.454980 2.183979 7.551147 8.428443 8.902320 4.970997 6.671355 5.846788 6.333075 4.670449 5.201757 5.014294 0.000000 5.726156 2.927578 9.643565 8.726267 4.646047 5.373753 6.565942 5.596165 6.675053 3.459201 7.808722 5.246163 5.711393 3.913297 2.183600 8.658477 3.451624 1.093025 2.179331 7.625150 7.685452 8.503713 5.190487 6.272564 4.587900 6.693217 5.909187 5.001856 2.523272 4.355031 0.000000 6.477115 11.320288 0.996150 2.394701 5.791821 4.915947 4.047851 5.644024 4.603270 7.007255 3.284840 5.404122 6.812989 7.383438 8.111584 1.968773 8.718941 9.349700 9.594719 4.587434 4.033422 3.454076 5.660764 4.853696 6.415388 6.873278 6.978473 7.764834 8.119446 9.176200 10.223862 0.000000 0.6414723 0.1469317 0.1444539 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= 218 218 218 218 218 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 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= 11026 NPrTT= 55051 LenC2= 9507 LenP2D= 30270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.79D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1665.04849386835 -1665.09542919408 -0.046935325729 -1665.36790666987 -0.272477475789 -1665.20510110230 0.162805567572 -1665.45165535430 -0.246554252000 -1665.46148014327 -0.009824788975 -1665.46273543722 -0.001255293950 -1665.46299393046 -0.000258493238 -1665.46300680282 -0.000012872357 -1665.46303651794 -0.000029715121 -1665.46303639356 0.000000124375 -1665.46303678860 -0.000000395039 -1665.46303704234 -0.000000253739 -1665.46303708910 -0.000000046758 -1665.46303709253 -0.000000003432 -1665.46303709272 -0.000000000187 -1665.46303709278 -0.000000000061 -1665.46303709275 0.000000000025 -1665.46303709 18 1.660282631108e+03 -7.205519602413e+03 2.239159965740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.50687729e-01 -6.56942181e-01 -2.41062154e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030065605 0.019280451 0.033275427 -0.044983848 0.012065111 0.001973804 0.020575551 -0.019906347 0.013630310 -0.028083902 0.062976713 -0.003181128 0.006492790 -0.004487276 0.000522874 -0.001763322 -0.010967883 0.007829681 -0.012294402 -0.005741323 0.002699802 -0.000465524 0.006638145 -0.004484577 -0.004221514 0.009500368 -0.003663664 0.012689482 -0.005365543 -0.003430338 0.011800026 -0.005468774 -0.018275987 0.003705886 0.018264632 -0.003783672 -0.006534789 -0.008418571 0.006314272 -0.019538458 -0.014053932 -0.022288912 0.003875070 -0.002864201 -0.001648430 0.026380659 -0.041520995 -0.001960866 -0.002387163 0.003854830 0.003323627 -0.005096434 -0.005471476 -0.006952014 0.024339378 -0.006618684 -0.001200581 0.007213118 -0.010883690 0.003609770 0.000867618 0.001823448 0.004468776 -0.004610241 0.008693375 0.002248033 -0.003742148 -0.000236070 0.000265736 -0.003201532 -0.003718520 -0.001519724 -0.001966229 0.001138209 -0.006465498 0.002237191 0.000237828 -0.000640668 -0.003377591 0.000357930 0.003292522 -0.004688167 -0.002275057 -0.001804657 0.001762952 0.000063453 -0.000266819 -0.000121407 0.000119176 0.000209347 -0.001607419 -0.000151633 -0.000708234 -0.003321235 0.003136304 -0.001388211 0.062976713 0.013289349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1665.48207195730 -1665.48215199627 -0.000080038963 -1665.48215089704 0.000001099228 -1665.48214747950 0.000003417539 -1665.48214718545 0.000000294049 -1665.48214766401 -0.000000478560 -1665.48214800004 -0.000000336022 -1665.48214803275 -0.000000032720 -1665.48214803337 -0.000000000613 -1665.48214803357 -0.000000000205 -1665.48214803360 -0.000000000026 -1665.48214803359 0.000000000011 -1665.48214803 12 1.659299002574e+03 -7.146023723065e+03 2.209900442532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723550 -100.722301 -18.807436 -18.762819 -14.048956 -10.034519 -9.995722 -9.994447 -9.981469 -9.949716 -9.945604 -9.944985 -9.928417 -9.927994 -9.916656 -9.898265 -9.897334 -9.893529 -9.881569 -9.202407 -9.201279 -7.028437 -7.027193 -7.014540 -7.013694 -7.013271 -7.012832 -1.012291 -0.931859 -0.909631 -0.842346 -0.809077 -0.775505 -0.742490 -0.713510 -0.703883 -0.693117 -0.656136 -0.652685 -0.589565 -0.580782 -0.572386 -0.552965 -0.524344 -0.503193 -0.468575 -0.462788 -0.446677 -0.432254 -0.430418 -0.414601 -0.411321 -0.405701 -0.394171 -0.385572 -0.379340 -0.375448 -0.368454 -0.367087 -0.357620 -0.354206 -0.348805 -0.340370 -0.334367 -0.330318 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-0.92137 0.48057 -0.28643 -1.11425 0.05957 -0.26683 0.58549 0.00955 -0.69309 0.43428 0.29360 -0.17496 -0.41890 -0.11839 0.49934 -0.06053 -0.11830 -0.01788 -0.02371 -0.11111 -0.07940 -0.04003 -0.15742 -0.01993 -0.00012 0.04892 0.01782 0.02367 -0.05552 0.27416 -0.31450 -0.22024 -0.06584 0.05952 0.28023 0.32863 -0.00083 -0.00004 -0.00238 -0.00139 0.00176 0.00603 -0.00194 -0.00123 -0.00673 -0.00181 0.01533 -0.00027 -0.02942 0.00062 0.01074 0.02426 -0.02757 -0.03807 -0.02213 -0.01527 -0.00149 0.00790 0.00366 -0.00959 0.00484 -0.00044 -0.00028 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 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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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22400 0.97498 1.00956 1.09372 0.92504 1.79739 1.80174 1.78808 0.22747 0.22755 0.22842 0.85789 0.90841 0.73723 0.83833 0.94738 0.67414 0.74384 1.22401 0.97470 1.01023 1.09065 0.92701 1.78269 1.80130 1.80340 0.22882 0.22779 0.22717 0.66870 0.90092 0.93261 0.57422 0.94836 0.96551 1.13239 0.85936 0.95733 0.88320 1.17045 1.18461 1.08463 0.41520 0.41015 0.31063 1.13254 0.85917 0.97677 0.85038 1.11692 1.05652 1.20197 0.40833 0.21096 0.43104 1.15915 0.83101 0.81869 0.75720 0.96025 1.02656 1.11230 0.09513 0.20687 0.35112 1.17435 0.81407 0.75155 0.35645 0.83897 0.87848 0.84891 -0.00151 0.02330 0.15508 1.17430 0.81409 0.74296 0.40082 0.86926 0.88181 0.86116 -0.13428 -0.02179 0.12817 1.17437 0.81419 0.75893 0.28894 0.90457 0.80784 0.85098 -0.04386 -0.03061 0.13019 1.17430 0.81413 0.74069 0.56044 0.90422 0.89456 0.84614 0.13668 0.22958 0.23300 1.17432 0.81401 0.75895 0.32676 0.83431 0.84081 0.91351 -0.08187 0.12608 -0.24706 1.17419 0.81417 0.72301 0.71999 0.89662 0.90785 0.90500 0.14984 0.16782 0.17406 1.17415 0.81430 0.72046 0.72269 0.94747 0.88177 0.91556 0.24780 0.16733 0.20619 1.17417 0.81433 0.72150 0.71923 0.91961 0.90492 0.91658 0.21620 0.20545 0.20613 1.17450 0.81380 0.74370 0.74158 0.89204 0.83768 0.80498 0.06154 0.21733 0.01365 1.17441 0.81401 0.75772 0.53774 0.90803 0.78624 0.91454 0.04301 0.22861 0.16758 1.17474 0.81390 0.81404 0.24688 0.73759 0.88147 0.78409 0.13706 0.07959 0.11701 1.17435 0.81404 0.75153 0.52354 0.89017 0.81441 0.92321 0.00495 0.20918 0.09830 1.17437 0.81410 0.75340 0.52447 0.91420 0.79332 0.91295 0.05215 0.18406 0.09237 1.17451 0.81399 0.75138 0.65806 0.76266 0.83174 0.93826 -0.03245 0.20270 0.00850 0.51453 0.22397 0.50819 0.25890 0.50833 0.24854 0.50733 0.24845 0.50671 0.22264 0.50959 0.26253 0.50905 0.24797 0.50723 0.25047 0.50815 0.26149 0.51084 0.21810 0.50617 0.20988 0.50997 0.22585 0.47423 0.15188 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.005173 -0.031934 -0.407950 -0.244594 -0.318281 0.160357 0.283507 0.344447 -0.533733 0.540188 -0.632554 -0.797734 -0.798111 -0.300793 -0.331878 0.213625 -0.203676 -0.215396 -0.109349 0.261507 0.232909 0.243137 0.244219 0.270654 0.227878 0.242987 0.242298 0.230363 0.271059 0.283954 0.264175 0.373893 0.00000 -4.49562090e-01 -6.84526506e-01 -3.18119650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1427 -1.7399 -0.8086 2.2331 -125.1480 -128.2299 -116.9071 -1.7404 4.4515 2.1852 -1.7197 -4.8015 6.5212 -1.7404 4.4515 2.1852 208.6999 -60.7286 -38.7641 30.2361 -19.7468 7.6367 44.8076 -5.8052 3.0790 5.8630 -7494.6832 -1195.4650 -1083.2000 191.6400 276.2731 25.0821 38.3396 166.3486 65.8919 -1525.0596 -1285.0503 -377.4236 135.7265 69.1126 64.2214 0 -1665.482148 2.784E-9 2.908E-5 -1.2785206,-3.5698339,4.8483545,-1.2939481,3.3096112,1.6246399 C01 [X(C14H13Cl2N1O2)] -0.4495621 -0.6845265 -0.3181196 @ 0.000024803 0.000016813 0.000028120 -0.000035206 0.000006899 -0.000002285 0.000003971 0.000009083 0.000013274 0.000012446 -0.000098563 0.000012342 -0.000024249 -0.000009083 -0.000072004 -0.000005097 0.000024595 0.000056714 0.000048996 0.000009402 -0.000042646 0.000013112 -0.000015292 0.000003498 -0.000013034 -0.000000093 0.000024789 0.000027083 -0.000001406 0.000027931 -0.000074266 0.000009435 0.000101466 -0.000013141 -0.000037354 0.000007262 0.000001103 0.000010633 -0.000013330 -0.000043734 -0.000009407 -0.000068774 0.000008768 -0.000010647 -0.000002236 -0.000010038 0.000100368 -0.000051359 -0.000017484 0.000019804 0.000046430 -0.000033039 0.000006607 0.000007833 0.000075222 -0.000030917 -0.000020174 -0.000004655 0.000000290 -0.000012913 0.000014028 -0.000007940 -0.000027576 0.000012740 0.000001796 -0.000015137 0.000016042 0.000011478 -0.000000017 0.000000146 0.000009524 -0.000010001 -0.000001471 0.000003533 0.000001426 -0.000000952 -0.000000119 0.000007432 0.000005549 -0.000003287 0.000001079 0.000005500 -0.000005241 0.000003979 -0.000002826 -0.000001788 0.000002194 0.000002354 -0.000005250 -0.000008085 0.000003103 0.000000306 0.000002060 0.000004226 -0.000004179 -0.000001290 285.0612999999998 AuxInfo=1/0/N:13,12,18,15,9,11,17,8,6,7,19,14,10,16,2,1,5,3,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s14;s15;s2s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000206064 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0612999999998 0 1 AuxInfo=1/0/N:13,12,18,15,9,11,17,8,6,7,19,14,10,16,2,1,5,3,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s14;s15;s2s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30523.inp" -scrdir="/scratch/" chk=000206064-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 000206064 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000138 0.000048 0.075990 0.018882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.306496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.3421696128 232 532 232 77 77 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 0 285.0612999999998 AuxInfo=1/0/N:13,12,18,15,9,11,17,8,6,7,19,14,10,16,2,1,5,3,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s14;s15;s2s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539796 0.000000 6.282772 10.936915 0.000000 5.974606 9.981186 2.321757 0.000000 3.110317 6.072028 5.172524 4.873501 0.000000 3.915259 6.971026 4.284258 3.642280 1.415770 0.000000 4.664407 8.240731 3.247660 3.279535 2.261503 1.402354 0.000000 3.557226 6.988480 4.943251 5.289643 1.415303 2.319897 2.305021 0.000000 4.476125 8.243388 3.788714 4.462583 2.255148 2.301540 1.442994 1.395884 0.000000 2.805229 4.640855 6.475733 5.911637 1.431369 2.521047 3.644733 2.528402 3.641481 0.000000 5.923544 9.572147 2.420031 2.480164 3.738976 2.602378 1.518429 3.773820 2.639814 5.065483 0.000000 4.422593 6.780991 4.931071 3.534348 2.557407 1.503031 2.642944 3.751351 3.782621 3.035632 3.279085 0.000000 3.741888 6.819119 6.155631 6.708148 2.556244 3.750553 3.784315 1.501532 2.636135 3.048407 5.209185 5.092277 0.000000 1.813340 4.089831 7.009294 6.430219 2.495688 3.523706 4.608561 3.355686 4.523083 1.417948 5.999246 3.868421 3.543902 0.000000 4.110361 4.099226 7.511422 6.789799 2.463745 3.288057 4.444426 3.485204 4.531260 1.417026 5.771152 3.497873 3.875909 2.429329 0.000000 5.903968 10.078942 1.402408 1.252031 4.461858 3.318972 2.507627 4.577392 3.533347 5.699632 1.522351 3.703039 5.972727 6.349716 6.604152 0.000000 2.771828 2.782816 8.381103 7.651402 3.789715 4.777292 5.949930 4.657560 5.883777 2.471688 7.322125 4.871156 4.623664 1.409471 2.827295 7.671938 0.000000 4.633239 2.792103 8.809154 7.955673 3.766584 4.600103 5.819940 4.753949 5.890432 2.467714 7.131195 4.571622 4.889716 2.820291 1.410366 7.883561 2.464051 0.000000 4.079446 1.818126 9.168231 8.315391 4.253911 5.187184 6.432051 5.204345 6.434154 2.822740 7.787048 5.140896 5.177686 2.416639 2.421651 8.329281 1.407995 1.408678 0.000000 5.257576 9.193574 3.735393 4.932970 3.309248 3.352866 2.263736 2.211600 1.089370 4.652382 3.000420 4.802241 3.018513 5.467378 5.518584 3.835780 6.821240 6.864153 7.400303 0.000000 6.510914 9.626452 3.269036 2.666588 4.134148 2.841522 2.174431 4.427150 3.451762 5.321322 1.103780 3.088017 5.894528 6.356083 5.803929 2.128030 7.587210 7.120797 7.893193 3.914014 0.000000 6.640348 10.365094 2.479329 3.293702 4.389631 3.458645 2.157830 4.096955 2.772372 5.782609 1.101909 4.309464 5.394739 6.757298 6.459978 2.149710 8.107108 7.855974 8.561682 2.728854 1.791338 0.000000 3.831413 6.258172 5.349615 3.833278 2.842754 2.170545 3.386701 4.128946 4.371002 2.958382 4.098226 1.106625 5.329451 3.392485 3.572957 4.208814 4.279949 4.418857 4.701787 5.410017 4.035182 5.156205 0.000000 5.203255 7.816193 4.435749 2.722709 3.445018 2.140956 2.794210 4.448531 4.153397 4.104783 2.878909 1.101824 5.882950 4.883186 4.578728 3.087111 5.906520 5.647380 6.213434 5.053487 2.498673 3.956172 1.773567 0.000000 5.073518 6.434260 5.883396 4.467658 2.975093 2.186101 3.338022 4.228739 4.389087 3.152828 3.966798 1.107623 5.466427 4.140551 3.134685 4.615869 4.932346 4.104067 4.890524 5.413306 3.557721 4.913953 1.782931 1.791952 0.000000 4.623574 7.858559 6.179921 7.087893 3.445617 4.448113 4.149980 2.136744 2.782441 4.119236 5.416349 5.885653 1.102363 4.624434 4.893491 6.204204 5.700846 5.928310 6.252900 2.743138 6.189880 5.381902 6.215233 6.566262 6.298014 0.000000 3.043222 6.522495 6.452242 6.961218 2.945017 4.198761 4.374573 2.175913 3.328775 3.154977 5.803605 5.424388 1.107161 3.176624 4.167408 6.336565 4.180210 4.988614 4.966812 3.726943 6.541277 6.081582 5.441353 6.244164 5.888949 1.782914 0.000000 4.251741 6.266707 7.067371 7.442563 2.872426 4.157978 4.389852 2.178922 3.382197 2.988680 5.841027 5.371493 1.107176 3.596456 3.429709 6.750232 4.437334 4.305674 4.718620 3.825516 6.379830 6.046170 5.633766 6.260122 5.529930 1.784163 1.785049 0.000000 4.965990 4.969340 7.427094 6.742732 2.659002 3.221701 4.226633 3.550866 4.383065 2.161250 5.440862 3.472069 4.086565 3.415903 1.094470 6.469912 3.921632 2.177584 3.420352 5.321926 5.351101 6.047004 3.859839 4.454082 2.918152 4.973165 4.632555 3.585844 0.000000 2.897538 2.921653 8.934431 8.220684 4.673425 5.632540 6.760960 5.446563 6.658649 3.460210 8.106214 5.693804 5.303980 2.179999 3.919964 8.305857 1.092679 3.454981 2.183980 7.551148 8.428444 8.902321 4.970997 6.671355 5.846788 6.333075 4.670449 5.201757 5.014295 0.000000 5.726156 2.927578 9.643565 8.726267 4.646047 5.373753 6.565942 5.596165 6.675053 3.459202 7.808722 5.246163 5.711393 3.913297 2.183600 8.658477 3.451624 1.093025 2.179331 7.625151 7.685452 8.503713 5.190487 6.272564 4.587900 6.693218 5.909186 5.001856 2.523272 4.355032 0.000000 6.477115 11.320288 0.996149 2.394701 5.791821 4.915947 4.047852 5.644025 4.603270 7.007255 3.284841 5.404123 6.812990 7.383438 8.111584 1.968773 8.718942 9.349701 9.594719 4.587434 4.033422 3.454076 5.660764 4.853696 6.415389 6.873279 6.978474 7.764834 8.119447 9.176201 10.223863 0.000000 C14H13Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:13,12,18,15,9,11,17,8,6,7,19,14,10,16,2,1,5,3,4/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s14;s15;s2s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6414723 0.1469317 0.1444539 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= 11026 NPrTT= 55051 LenC2= 9507 LenP2D= 30270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.79D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 217 218 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1665.08998868356 -1665.08952372682 0.000464956736 -1665.35583580496 -0.266312078135 -1665.04225510457 0.313580700389 -1665.45169015244 -0.409435047865 -1665.47703856916 -0.025348416725 -1665.48163624744 -0.004597678276 -1665.48193355398 -0.000297306542 -1665.48195232199 -0.000018768011 -1665.48195465069 -0.000002328696 -1665.48210248002 -0.000147829337 -1665.48210285114 -0.000000371118 -1665.48210270096 0.000000150178 -1665.48210306241 -0.000000361449 -1665.48210307286 -0.000000010452 -1665.48210307506 -0.000000002196 -1665.48210307515 -0.000000000090 -1665.48210307519 -0.000000000044 -1665.48210307520 -0.000000000010 -1665.48210308 19 1.659299187822e+03 -7.146024182241e+03 2.209900721731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604103. 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= 27028 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= 1.21D-14 1.01D-09 XBig12= 4.13D+02 8.51D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 9.52D+01 2.71D+00. 96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 6.21D-01 8.93D-02. 96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 7.31D-04 3.33D-03. 77 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 1.69D-07 2.50D-05. 13 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 2.24D-11 5.58D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 4.01D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 477 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.937 -18.245 150.037 -0.812 6.839 143.983 416.613 -51.533 279.291 5.495 22.657 276.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2407.800S 2017-11-15T07:28:15.000+01:00 -100.72355 -100.72230 -18.80744 -18.76282 -14.04896 -10.03452 -9.99572 -9.99444 -9.98147 -9.94972 -9.94562 -9.94499 -9.92841 -9.92798 -9.91665 -9.89824 -9.89733 -9.89352 -9.88156 -9.20240 -9.20127 -7.02844 -7.02719 -7.01454 -7.01369 -7.01327 -7.01283 -1.01229 -0.93186 -0.90963 -0.84234 -0.80908 -0.77550 -0.74249 -0.71351 -0.70388 -0.69311 -0.65613 -0.65268 -0.58956 -0.58078 -0.57239 -0.55297 -0.52434 -0.50319 -0.46857 -0.46279 -0.44667 -0.43225 -0.43042 -0.41460 -0.41132 -0.40570 -0.39417 -0.38557 -0.37934 -0.37545 -0.36845 -0.36709 -0.35762 -0.35420 -0.34880 -0.34037 -0.33437 -0.33032 -0.32249 -0.31435 -0.30815 -0.29674 -0.28933 -0.28375 -0.27176 -0.25307 -0.24238 -0.23294 -0.20490 -0.17184 -0.07682 -0.07410 -0.05052 -0.04840 -0.01118 -0.00222 0.03844 0.04554 0.05721 0.08897 0.09126 0.09878 0.11048 0.11787 0.12035 0.13255 0.13534 0.13849 0.14280 0.14890 0.15234 0.15832 0.16453 0.17247 0.17814 0.18229 0.18883 0.19555 0.20338 0.21007 0.21653 0.22017 0.23234 0.23516 0.25322 0.25640 0.26220 0.27058 0.27825 0.29003 0.31385 0.31657 0.31874 0.32474 0.33279 0.33418 0.34574 0.35151 0.36062 0.36644 0.37031 0.38068 0.38720 0.39037 0.39454 0.39583 0.40242 0.40642 0.41870 0.42409 0.43426 0.44223 0.45336 0.47239 0.48131 0.49182 0.49587 0.50138 0.50355 0.52548 0.53194 0.54737 0.55949 0.56337 0.57370 0.59584 0.60240 0.60470 0.62342 0.64211 0.66052 0.67667 0.67897 0.69312 0.70188 0.71359 0.73015 0.74286 0.75130 0.75755 0.77049 0.77636 0.80672 0.82661 0.83765 0.86714 0.87627 0.88794 0.91428 0.92619 0.93320 0.94194 0.94988 0.98098 0.98763 1.01201 1.03034 1.04202 1.07132 1.08678 1.10054 1.11072 1.11961 1.12780 1.13226 1.14683 1.16781 1.19418 1.20604 1.28863 1.30608 1.32151 1.32702 1.35684 1.42005 1.52410 1.59602 1.67009 5.85595 5.87571 5.88477 5.89052 5.89552 5.91295 8.76822 8.86179 22.24691 22.37037 22.44578 22.49010 22.49983 22.54631 22.61281 22.62326 22.63788 22.64884 22.65313 22.69127 22.74481 22.78376 31.54849 41.45030 41.52205 217.66498 217.77621 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.005142 -0.031964 -0.407929 -0.244585 -0.318427 0.160511 0.283559 0.344524 -0.533815 0.540273 -0.632509 -0.797711 -0.798074 -0.300922 -0.331899 0.213535 -0.203653 -0.215434 -0.109264 0.261534 0.232896 0.243108 0.244179 0.270627 0.227856 0.242962 0.242303 0.230348 0.271094 0.283951 0.264185 0.373885 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 O O N C C C C C C C C C C C C C C -0.005142 -0.031964 -0.034045 -0.244585 -0.318427 0.160511 0.283559 0.344524 -0.272281 0.540273 -0.156505 -0.055049 -0.082461 -0.300922 -0.060806 0.213535 0.080298 0.048751 -0.109264 0.00000 4.22383698e-01 2.78486459e-01 -7.18086971e-01 2.53936721e+02 -1.82450543e+01 1.50036779e+02 -8.12351538e-01 6.83886447e+00 1.43983000e+02 -8.3512 -3.2868 -0.0018 0.0011 0.0023 5.5475 23.9662 24.9739 38.9770 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 23.9491 24.8621 38.9699 48.1789 52.7699 83.7345 104.5081 128.1271 139.2959 149.9168 164.7163 170.0650 201.5673 221.0829 227.4770 276.0117 306.0601 335.6841 340.4762 373.2467 395.5832 441.5257 476.6490 480.2159 508.1938 518.5913 559.8655 571.6370 606.8916 627.2867 642.3794 656.8020 666.2940 707.0714 742.8195 763.3904 802.7013 818.4128 842.6033 847.7121 866.0369 918.7245 959.4648 971.6068 987.1735 1033.3857 1039.8836 1045.5696 1050.1879 1054.7159 1080.5040 1128.2150 1136.0903 1153.9820 1200.4408 1238.0807 1258.9915 1280.5819 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