Gaussian 09 GINC-KIMIK2026 CBGUSER 000254367 EM64L-G09RevD.01 14-Feb-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 247.61559999999986 0 1 AuxInfo=1/0/N:18,16,17,12,13,15,11,10,9,14,8,7,5,6,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s4s5;s3;s4s7;s5;s7;s8;s9;s9;s1s10;s11s14;s12;s13;s16s17;s5;s3;s10;s11;s12;s13;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10996.inp" -scrdir="/scratch/" chk=000254367.chk nprocshared=4 mem=7GB #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 000254367 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 16 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 14 5 26 6 7 20 6 8 6 9 19 8 10 11 12 13 14 21 15 22 16 23 17 24 15 25 18 27 18 28 29 1.7289 1.4411 0.9835 1.4207 1.4016 1.0066 1.344 1.4089 1.5096 1.5102 1.1236 1.4435 1.4066 1.4095 1.4035 1.4011 1.3834 1.0861 1.3835 1.0901 1.3969 1.0898 1.3983 1.0908 1.4182 1.0906 1.3991 1.089 1.398 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 6 2 2 2 6 6 9 3 3 4 3 3 8 4 4 7 5 5 12 7 7 14 8 8 15 9 9 16 9 9 17 1 1 10 11 11 14 12 12 18 13 13 18 16 16 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 7 20 20 8 6 9 19 9 19 19 4 5 5 8 10 10 7 11 11 12 13 13 14 21 21 15 22 22 16 23 23 17 24 24 10 15 15 14 25 25 18 27 27 18 28 28 17 29 29 110.736 106.5014 125.7792 127.7067 105.8693 107.4491 110.4981 102.5488 114.9024 108.5418 112.0886 112.292 120.237 127.4107 105.7441 132.4701 121.7857 109.5932 130.2729 120.1339 118.5178 121.6241 119.835 115.5903 121.9107 122.4989 118.0985 119.7756 122.1258 120.0056 120.2241 119.7703 119.9483 120.3684 119.6687 118.4455 117.5376 124.0169 120.3746 120.5138 119.1115 120.0955 119.8894 120.0148 120.1732 119.7671 120.0583 119.9423 120.004 120.0531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 26 26 26 7 7 20 20 6 6 20 20 8 8 6 6 2 2 9 9 19 19 2 2 6 6 19 19 3 3 10 10 3 3 8 8 4 4 7 7 5 5 13 13 5 5 12 12 7 7 21 21 8 8 22 22 9 9 23 23 9 9 24 24 1 1 10 10 12 12 27 27 13 13 28 28 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 6 6 6 6 7 7 7 7 6 6 8 8 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 6 9 19 4 5 4 5 8 10 8 10 3 5 7 11 3 4 3 4 3 4 12 13 12 13 12 13 4 11 4 11 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 1 15 1 15 14 25 14 25 18 27 18 27 18 28 18 28 11 25 11 25 17 29 17 29 16 29 16 29 -92.1108 33.9562 153.5928 -0.0662 -177.4471 178.7152 1.3343 0.0396 -179.8096 -178.7108 1.44 0.0627 177.2138 -0.0357 179.9518 -15.6139 167.4374 -139.0231 44.0282 94.6073 -82.3414 88.6287 -89.6176 -149.6023 32.1514 -25.0776 156.6762 -0.0037 -179.9926 179.8654 -0.1235 179.9001 -0.2147 0.0708 179.956 -179.8879 0.1524 0.0984 -179.8613 -178.164 1.7733 0.1145 -179.9482 178.1684 -3.2247 -0.0552 178.5517 179.9969 0.0006 0.1124 -179.8839 -0.0294 -179.9746 179.9293 -0.0159 -0.0555 -179.866 -179.9931 0.1965 -0.0633 179.4986 -178.6799 0.8819 179.982 -0.072 -0.0216 179.9244 -0.063 -179.8014 179.7473 0.0088 0.1225 179.8608 -179.4381 0.3002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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= 9045 NPrTT= 46163 LenC2= 7808 LenP2D= 25711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.05D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00387 0.00665 0.01315 0.01469 0.01558 0.01738 0.01786 0.01992 0.02046 0.02073 0.02088 0.02092 0.02105 0.02109 0.02111 0.02115 0.02117 0.02133 0.02151 0.02161 0.02209 0.03262 0.04538 0.05272 0.06067 0.09258 0.13754 0.15906 0.15991 0.15999 0.15999 0.16000 0.16003 0.16033 0.16119 0.16630 0.18851 0.19916 0.19979 0.21973 0.22002 0.22598 0.23463 0.23600 0.24673 0.24934 0.25006 0.25175 0.27490 0.27759 0.31223 0.31433 0.33278 0.34725 0.34771 0.34817 0.34865 0.34906 0.34917 0.34949 0.35017 0.35482 0.38362 0.40350 0.41598 0.41635 0.41743 0.41900 0.43039 0.44342 0.45271 0.45822 0.45858 0.46169 0.46575 0.47350 0.47756 0.50111 0.51970 0.55875 RFO step: Lambda=-5.64119381D-08. 1 2 3 0.00177687 0.00000191 0.00000000 0.00000143 0.00000017 0.00000017 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.45447 2.83511 1.87398 2.64392 2.64020 1.92844 2.54000 2.67389 2.86187 2.87790 2.09075 2.72302 2.66510 2.67026 2.68270 2.67790 2.65625 2.06532 2.66409 2.06663 2.66588 2.07297 2.67040 2.06755 2.68394 2.06625 2.67439 2.07012 2.67129 2.07029 2.07059 1.88168 1.87844 2.13588 2.26885 1.82788 1.87510 1.93478 1.80320 2.03384 1.89258 1.90978 1.96766 2.08000 2.23197 1.82598 2.31647 2.14072 1.92480 2.26650 2.09188 2.05815 2.14244 2.08101 2.01355 2.15084 2.11880 2.06675 2.10362 2.11282 2.10494 2.08305 2.09519 2.09701 2.08952 2.09611 2.06255 2.06013 2.16051 2.09296 2.10488 2.08535 2.09275 2.09386 2.09657 2.10044 2.08942 2.09326 2.09017 2.09630 2.09668 -1.79683 0.44353 2.48764 -0.00463 -3.06284 -3.13978 0.08519 0.00204 -3.13439 3.13653 0.00010 0.00503 3.05435 -0.00360 3.13618 -0.26196 2.97711 -2.44396 0.79511 1.67621 -1.36791 1.29696 -1.78343 -2.83479 0.36801 -0.68062 2.52218 0.00094 -3.13906 3.13802 -0.00197 3.13818 -0.00665 0.00253 3.14088 -3.13949 0.00341 0.00015 -3.14014 -3.07428 0.06372 0.00834 -3.13685 3.06977 -0.10715 -0.00986 3.09641 3.13916 -0.00143 0.00075 -3.13985 0.00091 -3.13988 3.14119 0.00040 -0.00114 -3.13808 -3.13911 0.00714 0.00425 3.13408 -3.10189 0.02794 -3.14085 -0.00006 -0.00026 3.14054 -0.00457 -3.13743 3.13236 -0.00050 0.00303 3.13589 -3.12678 0.00608 0.00001 0.00006 -0.00002 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 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-0.00009 -0.00008 -0.00012 0.00009 0.00025 -0.00003 0.00012 -0.00009 0.00006 -0.00002 0.00001 0.00023 0.00027 0.00020 0.00023 0.00007 0.00011 -0.00014 -0.00010 -0.00019 -0.00019 0.00009 0.00009 0.00011 0.00004 0.00006 -0.00001 0.00001 -0.00011 -0.00003 -0.00015 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 0.00000 0.00005 0.00007 0.00002 0.00001 0.00014 0.00013 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00007 0.00012 0.00000 0.00006 -0.00005 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 0.00002 0.00000 0.00005 -0.00001 0.00005 -0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00003 0.00003 -0.00008 -0.00010 0.00010 -0.00006 0.00009 -0.00003 0.00001 0.00003 0.00001 0.00005 -0.00006 -0.00001 -0.00004 0.00005 -0.00019 0.00019 0.00002 0.00001 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-0.00008 -0.00007 0.00008 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 -0.00017 -0.00006 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00011 0.00002 0.00008 -0.00009 0.00004 0.00025 -0.00012 -0.00031 0.00009 -0.00015 0.00019 -0.00004 0.00011 -0.00007 0.00000 0.00005 -0.00006 -0.00002 -0.00006 0.00008 -0.00013 0.00010 0.00004 -0.00017 0.00012 0.00004 0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00025 -0.00009 0.00034 -0.00021 0.00001 0.00020 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00405 0.00427 0.00426 0.00001 0.00007 -0.00108 -0.00102 0.00003 0.00015 0.00123 0.00135 -0.00004 -0.00010 0.00006 -0.00005 -0.00037 -0.00030 -0.00048 -0.00041 -0.00068 -0.00061 -0.00270 -0.00294 -0.00239 -0.00263 -0.00236 -0.00260 -0.00005 0.00005 -0.00016 -0.00006 0.00000 -0.00013 0.00014 0.00001 0.00004 0.00011 -0.00008 -0.00001 -0.00025 -0.00037 -0.00002 -0.00014 0.00025 0.00026 0.00002 0.00003 -0.00010 -0.00009 0.00003 0.00004 0.00013 0.00007 0.00006 0.00001 0.00000 -0.00001 0.00012 0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 3.45490 2.83497 1.87397 2.64399 2.64018 1.92840 2.54001 2.67389 2.86185 2.87787 2.09079 2.72307 2.66516 2.67019 2.68266 2.67786 2.65618 2.06525 2.66417 2.06663 2.66587 2.07293 2.67038 2.06753 2.68377 2.06619 2.67435 2.07010 2.67126 2.07027 2.07058 1.88179 1.87846 2.13596 2.26876 1.82793 1.87535 1.93466 1.80289 2.03393 1.89244 1.90997 1.96762 2.08011 2.23190 1.82599 2.31652 2.14066 1.92478 2.26645 2.09196 2.05802 2.14253 2.08105 2.01338 2.15096 2.11884 2.06677 2.10358 2.11283 2.10490 2.08308 2.09520 2.09698 2.08952 2.09614 2.06230 2.06004 2.16085 2.09275 2.10488 2.08555 2.09277 2.09384 2.09657 2.10045 2.08943 2.09325 2.09017 2.09631 2.09667 -1.79278 0.44780 2.49189 -0.00462 -3.06277 -3.14086 0.08418 0.00207 -3.13424 3.13776 0.00145 0.00499 3.05425 -0.00355 3.13613 -0.26233 2.97681 -2.44444 0.79470 1.67553 -1.36851 1.29426 -1.78637 -2.83718 0.36538 -0.68298 2.51957 0.00088 -3.13901 3.13787 -0.00203 3.13819 -0.00678 0.00267 3.14088 -3.13945 0.00351 0.00007 -3.14015 -3.07452 0.06335 0.00832 -3.13699 3.07002 -0.10689 -0.00984 3.09644 3.13906 -0.00152 0.00078 -3.13981 0.00104 -3.13980 3.14125 0.00041 -0.00114 -3.13809 -3.13899 0.00725 0.00425 3.13408 -3.10190 0.02794 -3.14089 -0.00003 -0.00030 3.14055 -0.00455 -3.13742 3.13239 -0.00048 0.00301 3.13588 -3.12680 0.00607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.008110 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.268396e-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 1 2 2 3 3 3 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 14 5 26 6 7 20 6 8 6 9 19 8 10 11 12 13 14 21 15 22 16 23 17 24 15 25 18 27 18 28 29 1.828 1.5003 0.9917 1.3991 1.3971 1.0205 1.3441 1.415 1.5144 1.5229 1.1064 1.441 1.4103 1.413 1.4196 1.4171 1.4056 1.0929 1.4098 1.0936 1.4107 1.097 1.4131 1.0941 1.4203 1.0934 1.4152 1.0955 1.4136 1.0955 1.0957 -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 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 5 6 6 7 6 2 2 2 6 6 9 3 3 4 3 3 8 4 4 7 5 5 12 7 7 14 8 8 15 9 9 16 9 9 17 1 1 10 11 11 14 12 12 18 13 13 18 16 16 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 7 20 20 8 6 9 19 9 19 19 4 5 5 8 10 10 7 11 11 12 13 13 14 21 21 15 22 22 16 23 23 17 24 24 10 15 15 14 25 25 18 27 27 18 28 28 17 29 29 107.8122 107.6264 122.3767 129.9956 104.7299 107.4353 110.8547 103.3156 116.5302 108.437 109.4223 112.7388 119.1754 127.8825 104.6212 132.7239 122.6543 110.2829 129.861 119.856 117.9232 122.7525 119.2329 115.3677 123.2339 121.3981 118.4161 120.5284 121.0555 120.604 119.35 120.0457 120.15 119.7208 120.0983 118.1752 118.0367 123.7881 119.9177 120.6005 119.4817 119.906 119.9691 120.1243 120.3465 119.7148 119.9352 119.7581 120.1093 120.1307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 26 26 26 7 7 20 20 6 6 20 20 8 8 6 6 2 2 9 9 19 19 2 2 6 6 19 19 3 3 10 10 3 3 8 8 4 4 7 7 5 5 13 13 5 5 12 12 7 7 21 21 8 8 22 22 9 9 23 23 9 9 24 24 1 1 10 10 12 12 27 27 13 13 28 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 6 6 6 6 7 7 7 7 6 6 8 8 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 6 9 19 4 5 4 5 8 10 8 10 3 5 7 11 3 4 3 4 3 4 12 13 12 13 12 13 4 11 4 11 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 1 15 1 15 14 25 14 25 18 27 18 27 18 28 18 28 11 25 11 25 17 29 17 29 16 29 16 -102.9509 25.4123 142.5311 -0.2654 -175.4879 -179.8962 4.8813 0.117 -179.5872 179.7101 0.0059 0.2881 175.0016 -0.2065 179.6901 -15.0092 170.5757 -140.0284 45.5566 96.0397 -78.3754 74.3103 -102.1831 -162.4213 21.0852 -38.9965 144.51 0.0536 -179.8549 179.7955 -0.113 179.8047 -0.3811 0.1447 179.9589 -179.8796 0.1952 0.0085 -179.9167 -176.143 3.6507 0.4777 -179.7286 175.8847 -6.1391 -0.5648 177.4114 179.8609 -0.0821 0.043 -179.9 0.0522 -179.9018 179.977 0.023 -0.0655 -179.7987 -179.8578 0.409 0.2434 179.5696 -177.7251 1.6011 -179.9577 -0.0032 -0.0147 179.9399 -0.2618 -179.7615 179.471 -0.0287 0.1734 179.6731 -179.1513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.61559999999986 AuxInfo=1/0/N:18,16,17,12,13,15,11,10,9,14,8,7,5,6,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s4s5;s3;s4s7;s5;s7;s8;s9;s9;s1s10;s11s14;s12;s13;s16s17;s5;s3;s10;s11;s12;s13;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.895323 0.000000 5.242434 2.684505 0.000000 5.882294 3.674565 2.296397 0.000000 7.657950 1.441109 2.541102 2.559348 0.000000 6.205158 2.379114 1.420723 1.344009 1.509552 0.000000 3.962149 4.063155 1.401647 2.330826 3.695981 2.261484 0.000000 4.492520 4.501211 2.268551 1.408911 3.677441 2.197037 1.443507 0.000000 8.633769 2.425233 3.755854 3.112317 1.510207 2.545456 4.739228 4.412191 0.000000 2.679813 5.217913 2.570127 3.663939 5.042062 3.653555 1.406601 2.490236 6.113128 0.000000 3.993025 5.906932 3.605976 2.557165 5.027635 3.582076 2.472489 1.409487 5.616086 2.892114 0.000000 9.944765 3.236033 4.994951 4.278959 2.504851 3.773255 6.024961 5.646014 1.403462 7.411892 6.804261 0.000000 8.465004 3.283867 4.073002 3.211196 2.542198 2.971417 4.812928 4.361048 1.401097 6.111615 5.403085 2.426798 0.000000 1.728903 6.405791 3.729787 4.153832 6.024376 4.541833 2.360784 2.764571 6.957524 1.383397 2.431013 8.255220 6.820282 0.000000 2.695876 6.718480 4.155821 3.755120 6.045606 4.542330 2.785922 2.395344 6.775640 2.473939 1.383515 8.020692 6.546151 1.418233 0.000000 10.963785 4.461219 6.179237 5.244041 3.795117 4.927551 7.123235 6.614933 2.425295 8.506099 7.656537 1.396946 2.799110 9.266414 8.921034 0.000000 9.645229 4.496803 5.463330 4.417966 3.820198 4.345928 6.135049 5.561208 2.423690 7.403781 6.446165 2.797371 1.398268 8.017900 7.625793 2.421647 0.000000 10.830620 4.978809 6.375778 5.302927 4.309832 5.159564 7.171557 6.580455 2.800373 8.504034 7.501523 2.422619 2.423733 9.163119 8.747669 1.399109 1.397981 0.000000 8.071863 2.010724 3.085430 3.028527 1.123639 2.149437 4.184635 4.133812 2.195339 5.494665 5.429768 2.655838 3.450173 6.454650 6.454204 4.040668 4.601073 4.837169 0.000000 5.620309 2.419637 1.006640 3.254200 2.812129 2.168893 2.168841 3.252737 4.111575 2.976943 4.547084 5.264667 4.537510 4.293916 4.946708 6.489234 5.916783 6.765659 3.297916 0.000000 2.855094 5.365224 2.929228 4.515191 5.468506 4.235197 2.184731 3.482993 6.633701 1.086053 3.978124 7.915360 6.697303 2.169739 3.463210 9.055461 8.015812 9.100954 5.906670 2.968393 0.000000 4.865346 6.477633 4.435720 2.864516 5.423328 4.107760 3.460483 2.168223 5.789071 3.982179 1.090148 6.868204 5.505345 3.434103 2.169479 7.586662 6.381593 7.372624 5.778620 5.420178 5.068213 0.000000 10.272058 3.307679 5.227634 4.702216 2.700922 4.086479 6.330381 6.044297 2.167312 7.700142 7.241358 1.089807 3.416235 8.600392 8.428719 2.156607 3.887170 3.408526 2.411279 5.400565 8.145288 7.346273 0.000000 7.546636 3.403750 3.531058 2.793941 2.766698 2.657720 4.082832 3.683238 2.167538 5.288969 4.675315 3.418394 1.090799 5.948790 5.716719 3.889715 2.157527 3.409305 3.802648 4.067480 5.889553 4.876062 4.322334 0.000000 2.808721 7.792980 5.245871 4.688032 7.071492 5.579037 3.875434 3.395707 7.728176 3.438178 2.153065 8.947539 7.430158 2.169266 1.090580 9.785645 8.423801 9.551863 7.458581 6.032596 4.334945 2.517025 9.376131 6.595995 0.000000 8.151651 0.983536 3.103550 4.043991 2.011921 2.836203 4.411891 4.845583 2.462225 5.518165 6.217369 3.330192 2.976301 6.692493 7.011874 4.342300 4.078717 4.651638 2.826880 2.831228 5.640327 6.776757 3.632423 3.054812 8.073511 0.000000 11.971396 5.262455 7.128689 6.197577 4.661195 5.875593 8.105408 7.589694 3.411908 9.497377 8.618975 2.157242 3.888143 10.266339 9.904079 1.089036 3.408755 2.160524 4.720163 7.397483 10.034335 8.506934 2.480761 4.978716 10.758501 5.195381 0.000000 9.742773 5.316819 5.998015 4.917510 4.696984 4.991106 6.508709 5.894288 3.409567 7.679186 6.623504 3.886579 2.157286 8.183117 7.740135 3.409400 1.089233 2.160137 5.557669 6.487156 8.312055 6.508945 4.976375 2.479018 8.459624 4.801799 4.309300 0.000000 11.753988 6.032103 7.430334 6.286197 5.398933 6.219906 8.181018 7.536340 3.889533 9.494267 8.373142 3.409162 3.410527 10.100250 9.625238 2.160514 2.160023 1.089163 5.904118 7.825776 10.107470 8.165446 4.306598 4.307237 10.378204 5.651796 2.488517 2.489017 0.000000 1.1936077 0.1539974 0.1439946 -9.97427 -9.96029 -9.95495 -9.93347 -9.92335 -9.92137 -9.91270 -9.91260 -9.91240 -9.91232 -9.91177 -9.91163 -9.91141 -9.18458 -7.00986 -6.99645 -6.99596 -0.96765 -0.93590 -0.82702 -0.81367 -0.79473 -0.76373 -0.71759 -0.69382 -0.68890 -0.67157 -0.63213 -0.58357 -0.56598 -0.56012 -0.54603 -0.53884 -0.50433 -0.49118 -0.46168 -0.45356 -0.43574 -0.43128 -0.41608 -0.40595 -0.40481 -0.40209 -0.38798 -0.38575 -0.37898 -0.35045 -0.34685 -0.33926 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0.18402 0.03967 -0.11974 0.20298 -0.26921 -0.35346 -0.17236 0.47418 -0.95789 -0.11105 -2.16867 -2.64427 0.25637 -0.22658 1.44672 -0.46017 0.02831 -0.54219 -0.81943 0.13051 0.34505 -0.00505 -0.27349 0.01363 -0.03613 -0.06251 -0.00429 -0.03540 -0.31209 -0.12400 0.15273 -0.51507 -0.65795 -0.11057 0.18433 0.57573 0.19651 -0.09642 -0.18524 -0.66852 0.05469 0.56268 0.35792 -0.59047 0.73792 0.81593 2.32928 -0.96235 -0.46919 0.81198 3.02833 -0.87161 0.65066 -0.01427 -0.20583 1.12071 -1.93160 -0.25764 -0.47762 -0.00052 -0.00277 0.00139 -0.00256 -0.06864 0.06005 -0.00210 -0.08044 0.09828 -0.00530 0.02037 -0.03718 0.01404 -0.06346 -0.04218 -0.01522 0.00112 -0.03339 -0.00186 -0.01400 0.01988 -0.00038 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97427 1.01003 1.08566 0.92737 1.78581 1.80167 1.80160 0.22820 0.22711 0.22762 0.71351 0.91310 0.90671 0.58965 0.91890 0.94614 1.13229 0.85950 0.94307 0.89539 1.30044 0.99406 1.16645 0.50619 0.26346 0.38071 1.15916 0.83107 0.82951 0.74099 0.98255 1.02203 1.11038 0.14086 0.21978 0.40356 1.15979 0.83025 0.88527 0.77794 0.96170 1.06313 0.88922 0.04477 0.20028 0.21654 1.17435 0.81390 0.73439 0.69628 0.89839 0.72503 0.96211 0.06582 0.02281 0.23678 1.17444 0.81396 0.77372 0.36138 0.87818 0.82204 0.83326 -0.10300 0.17390 0.17746 1.17432 0.81399 0.76027 0.28914 0.87781 0.89444 0.82708 -0.09673 -0.01369 0.16732 1.17432 0.81396 0.76073 0.39461 0.85717 0.89894 0.84909 -0.02043 0.10387 0.17785 1.17434 0.81398 0.75693 0.36360 0.88753 0.80592 0.91945 -0.10293 0.19097 -0.26794 1.17426 0.81409 0.74201 0.53031 0.89161 0.93491 0.83434 0.04877 0.18909 0.19989 1.17435 0.81404 0.75259 0.54673 0.90550 0.93643 0.79014 0.01174 0.19268 0.20304 1.17436 0.81402 0.75392 0.54793 0.90719 0.77660 0.94454 0.07165 0.20962 0.20640 1.17436 0.81399 0.75420 0.54049 0.93013 0.77451 0.92429 0.13965 0.23267 0.06569 1.17437 0.81397 0.75369 0.60436 0.80027 0.93595 0.85915 -0.04268 0.01935 0.20268 1.17434 0.81410 0.75081 0.50315 0.92474 0.89018 0.82014 0.10668 0.00006 0.22729 1.17438 0.81411 0.75510 0.51961 0.91999 0.77723 0.92608 0.13859 0.22350 -0.00910 1.17438 0.81411 0.75588 0.51767 0.90131 0.77512 0.94646 -0.00748 0.21001 0.15509 1.17440 0.81413 0.75696 0.52394 0.91818 0.77541 0.92421 0.11449 0.22483 0.01308 0.50579 0.24007 0.48768 0.18353 0.51393 0.22130 0.51355 0.22791 0.51846 0.23926 0.51617 0.22840 0.51349 0.23250 0.48562 0.16171 0.51898 0.24747 0.51860 0.24780 0.51864 0.24548 2.7981 -1.7645 0.2256 3.3157 -110.2328 -106.4978 -108.2819 1.0756 2.7037 1.4727 -1.8953 1.8397 0.0556 1.0756 2.7037 1.4727 245.0289 -3.3570 -11.5894 12.0208 42.0805 -10.6306 57.6340 19.5430 6.9398 -17.8136 -8069.0835 -667.6268 -717.2644 -188.9719 481.9841 -289.7273 -98.0310 473.3125 -126.0006 -1413.6585 -1416.5024 -268.8424 15.9114 161.1930 -64.9065 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 0 247.61559999999986 AuxInfo=1/0/N:18,16,17,12,13,15,11,10,9,14,8,7,5,6,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s4s5;s3;s4s7;s5;s7;s8;s9;s9;s1s10;s11s14;s12;s13;s16s17;s5;s3;s10;s11;s12;s13;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.975103 0.000000 5.348021 2.676682 0.000000 6.014782 3.735019 2.284274 0.000000 7.757054 1.500275 2.513328 2.569048 0.000000 6.313100 2.430204 1.399104 1.344112 1.514435 0.000000 4.072045 4.063066 1.397132 2.343518 3.686158 2.256833 0.000000 4.618176 4.528522 2.246047 1.414960 3.673880 2.185382 1.440961 0.000000 8.806465 2.489355 3.765051 3.174626 1.522921 2.583248 4.786165 4.475207 0.000000 2.782802 5.195022 2.571895 3.684082 5.028768 3.650979 1.410312 2.501675 6.160737 0.000000 4.115316 5.939875 3.588636 2.561587 5.030466 3.574137 2.469881 1.413039 5.693124 2.905613 0.000000 10.151367 3.161654 4.992819 4.455382 2.521797 3.853984 6.097407 5.799838 1.419621 7.470620 7.002709 0.000000 8.687545 3.473372 4.146568 3.203248 2.581190 3.006695 4.901212 4.400917 1.417085 6.221150 5.435693 2.447111 0.000000 1.828029 6.418935 3.746718 4.187628 6.037059 4.557566 2.379785 2.790600 7.039742 1.405629 2.449890 8.385666 6.934573 0.000000 2.792778 6.755759 4.164642 3.788847 6.067842 4.559082 2.801270 2.424890 6.874277 2.492681 1.409778 8.215103 6.632677 1.420280 0.000000 11.233649 4.420553 6.208352 5.454621 3.830601 5.031010 7.238881 6.818531 2.458581 8.613748 7.919194 1.410725 2.829980 9.455573 9.182445 0.000000 9.931496 4.646740 5.550140 4.489851 3.868157 4.414747 6.264605 5.676547 2.452877 7.556073 6.574851 2.820208 1.413116 8.196769 7.799533 2.446830 0.000000 11.136738 5.036487 6.443102 5.471303 4.359296 5.259127 7.312185 6.768721 2.839062 8.653017 7.735634 2.446186 2.452258 9.374323 9.001308 1.415226 1.413584 0.000000 8.149981 2.059000 3.057420 3.002124 1.106378 2.139486 4.158625 4.099576 2.159614 5.467601 5.397014 2.675611 3.405335 6.444612 6.444952 4.062780 4.575289 4.840879 0.000000 5.765006 2.303319 1.020486 3.239284 2.724551 2.127904 2.196843 3.252088 4.045568 3.020598 4.558362 5.133615 4.581093 4.354632 4.992613 6.385226 5.949453 6.732392 3.235248 0.000000 2.918143 5.338805 2.959338 4.550545 5.467675 4.251535 2.207479 3.505981 6.685497 1.092920 3.998318 7.942412 6.839493 2.184255 3.480005 9.125997 8.184455 9.234362 5.899827 3.043259 0.000000 4.977693 6.539260 4.427388 2.879056 5.447113 4.114505 3.466660 2.182341 5.889213 3.999227 1.093615 7.130359 5.519135 3.448841 2.184982 7.921049 6.509107 7.650844 5.761617 5.434143 5.091921 0.000000 10.439300 3.123851 5.186186 4.898284 2.699673 4.160984 6.373331 6.199932 2.178358 7.716451 7.452633 1.096969 3.439075 8.704288 8.620251 2.177877 3.917171 3.441181 2.465234 5.204845 8.111232 7.641099 0.000000 7.754765 3.686215 3.643719 2.629878 2.805486 2.650596 4.163969 3.616456 2.177732 5.412472 4.566568 3.438989 1.094102 6.029795 5.705802 3.923580 2.178220 3.442771 3.735811 4.212010 6.086783 4.694682 4.342746 0.000000 2.894289 7.835032 5.257064 4.720211 7.096313 5.596589 3.893998 3.425320 7.832342 3.464498 2.179997 9.164149 7.510157 2.177452 1.093411 10.076791 8.601027 9.827206 7.449267 6.082925 4.357542 2.530542 9.596858 6.561583 0.000000 8.399261 0.991666 3.223844 4.167420 2.035790 2.947245 4.552340 4.982891 2.447890 5.655199 6.365602 3.074999 3.186628 6.862508 7.188218 4.121101 4.202315 4.593528 2.810911 2.854409 5.781361 6.934914 3.246758 3.460691 8.254816 0.000000 12.251171 5.170640 7.147771 6.446962 4.696589 5.990544 8.225608 7.826540 3.449444 9.602612 8.933309 2.175804 3.925417 10.472116 10.206791 1.095458 3.440935 2.181522 4.761948 7.260954 10.084494 8.915297 2.507195 5.018916 11.102172 4.892985 0.000000 10.057979 5.514730 6.113051 4.951895 4.752655 5.055724 6.656749 5.992705 3.443314 7.865081 6.722155 3.915709 2.175292 8.379298 7.903459 3.439977 1.095548 2.178087 5.527467 6.573542 8.531531 6.578222 5.012666 2.504981 8.619219 5.017803 4.347103 0.000000 12.093304 6.089950 7.508148 6.472456 5.454791 6.329446 8.340369 7.749751 3.934766 9.665480 8.643256 3.439717 3.444679 10.341889 9.916382 2.181568 2.180320 1.095709 5.915210 7.798524 10.258577 8.486137 4.347479 4.347306 10.697705 5.590853 2.514677 2.510311 0.000000 1.2234137 0.1480550 0.1381627 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= 195 195 195 195 195 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 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 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= 9045 NPrTT= 46163 LenC2= 7766 LenP2D= 25513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.67D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1183.56518128256 -1183.59554719454 -0.030365911980 -1183.76015161626 -0.164604421725 -1183.77695402616 -0.016802409899 -1183.83660079247 -0.059646766312 -1183.83924985839 -0.002649065916 -1183.83936319682 -0.000113338438 -1183.83943265897 -0.000069462149 -1183.83943779993 -0.000005140955 -1183.83944622131 -0.000008421386 -1183.83944646776 -0.000000246443 -1183.83944639798 0.000000069780 -1183.83944660442 -0.000000206445 -1183.83944662337 -0.000000018948 -1183.83944662362 -0.000000000253 -1183.83944662374 -0.000000000114 -1183.83944662372 0.000000000017 -1183.83944662 17 1.179672185238e+03 -5.337686140510e+03 1.694671096498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10086602e+00 -6.94211109e-01 8.87570682e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 7 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 -0.042592579 -0.013804273 0.010200446 -0.000754625 -0.030987420 -0.011008657 -0.000304884 0.024969479 0.007472841 0.004285144 -0.000104921 -0.002010806 -0.007818738 0.013810120 -0.007908733 -0.012290464 -0.000536500 0.004033251 0.003434830 0.002677681 -0.000737342 0.004873852 -0.010274305 -0.005252113 -0.007435405 0.004782303 -0.010480891 0.015863753 -0.007790668 -0.007898678 0.017139070 0.006373239 -0.003705259 0.001491650 -0.000121825 -0.005132032 -0.006190182 -0.002630201 0.006502637 0.017353488 0.017171312 -0.000393045 -0.012358991 -0.001491420 0.003765006 0.008694659 0.001913979 -0.006132726 -0.000825849 -0.000918316 0.010078857 0.008940896 0.003676359 0.005125925 0.002566156 0.001624053 0.011053061 0.004729774 -0.009632655 -0.004804052 -0.003418972 -0.004298001 -0.000232278 -0.000034354 0.002382202 0.000795024 -0.001251601 -0.000517259 -0.004414458 -0.003052609 0.000282045 0.000807543 -0.001961284 0.000818868 0.000896812 0.003505363 -0.000833450 0.005122395 0.003725704 0.001264933 -0.002169608 0.000144108 0.000422016 0.004279183 0.003542089 0.001772623 0.002147696 0.042592579 0.009049024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1183.84972774567 -1183.84974312514 -0.000015379468 -1183.84974303401 0.000000091129 -1183.84974324662 -0.000000212608 -1183.84974325451 -0.000000007890 -1183.84974325835 -0.000000003848 -1183.84974325848 -0.000000000125 -1183.84974325847 0.000000000010 -1183.84974325850 -0.000000000036 -1183.84974326 9 1.179012991646e+03 -5.306626711949e+03 1.679500477555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 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 -100.700203 -18.784952 -14.059237 -13.997100 -9.985240 -9.978142 -9.968436 -9.958912 -9.937387 -9.931279 -9.927519 -9.919733 -9.919313 -9.918774 -9.918043 -9.917720 -9.917395 -9.916764 -9.179240 -7.004994 -6.991232 -6.990986 -0.957683 -0.938259 -0.815099 -0.806478 -0.790416 -0.756500 -0.718165 -0.692626 -0.687061 -0.673382 -0.634464 -0.585040 -0.564945 -0.559072 -0.546569 -0.536114 -0.500614 -0.487298 -0.462268 -0.449558 -0.435932 -0.430465 -0.415392 -0.406988 -0.404816 -0.400834 -0.387542 -0.385109 -0.379621 -0.346830 -0.344721 -0.334340 -0.333705 -0.328050 -0.311860 -0.301718 -0.286912 -0.268275 -0.267207 -0.255603 -0.239958 -0.235716 -0.225136 -0.217988 -0.205523 -0.064050 -0.059924 -0.049214 -0.028611 -0.014870 -0.004327 0.032821 0.067725 0.075561 0.088561 0.096844 0.101903 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5.912897 8.814733 22.273092 22.349771 22.493418 22.516292 22.536107 22.543925 22.566118 22.617154 22.627931 22.664542 22.673702 22.680570 22.762452 22.765724 31.484769 31.577589 41.488187 217.717676 137.016893 29.118505 22.043975 22.046403 15.958117 15.953941 15.956992 15.953826 15.953080 15.955078 15.954460 15.954655 15.955854 15.955976 15.954681 15.955566 15.955650 15.954604 21.398067 20.479071 20.497553 20.497463 2.143784 2.155681 2.077080 1.949321 1.537478 2.263061 1.733768 1.663811 1.613442 1.896851 1.865753 1.531883 1.570518 1.490747 1.678375 1.652909 1.432929 1.246150 1.524950 1.469703 1.527068 1.389233 1.451642 1.253650 1.275059 1.653151 1.292469 1.294443 1.534565 1.681448 1.484372 1.475319 1.357441 1.295508 1.388270 1.828362 1.457189 1.844072 2.392134 2.100438 1.259756 1.381058 1.877813 1.404042 1.639389 1.572321 1.517149 1.398492 1.667680 2.662258 1.858185 1.622285 1.683424 1.483773 1.207830 1.584714 1.878040 1.580814 1.520442 1.180609 1.204700 1.304279 1.263953 1.410837 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57.405067 57.406301 57.406654 57.398853 57.395237 57.390318 57.395627 57.391290 57.381836 57.382161 80.071945 80.068939 105.847750 561.926456 1.179012991646D+03 PT2571S 2018-02-14T09:54:07.000+01:00 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 O N 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 -0.025204 -0.441570 -0.439894 -0.028881 -0.329870 0.094631 0.306073 -0.010096 0.458153 -0.359284 -0.327247 -0.406223 -0.349984 -0.121118 -0.211484 -0.239491 -0.242554 -0.239621 0.254140 0.328797 0.264766 0.258545 0.242280 0.255430 0.254009 0.352670 0.233551 0.233591 0.235886 0.00000 -9.97814 -9.96844 -9.95891 -9.93739 -9.93128 -9.92752 -9.91973 -9.91931 -9.91877 -9.91804 -9.91772 -9.91739 -9.91676 -9.17924 -7.00499 -6.99123 -6.99099 -0.95768 -0.93826 -0.81510 -0.80648 -0.79042 -0.75650 -0.71817 -0.69263 -0.68706 -0.67338 -0.63446 -0.58504 -0.56494 -0.55907 -0.54657 -0.53611 -0.50061 -0.48730 -0.46227 -0.44956 -0.43593 -0.43046 -0.41539 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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 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 -100.70020 -18.78495 -14.05924 -13.99710 -9.98524 -9.97814 -9.96844 -9.95891 -9.93739 -9.93128 -9.92752 -9.91973 -9.91931 -9.91877 -9.91804 -9.91772 -9.91739 -9.91676 -9.17924 -7.00499 -6.99123 -6.99099 -0.95768 -0.93826 -0.81510 -0.80648 -0.79042 -0.75650 -0.71817 -0.69263 -0.68706 -0.67338 -0.63446 -0.58504 -0.56494 -0.55907 -0.54657 -0.53611 -0.50061 -0.48730 -0.46227 -0.44956 -0.43593 -0.43046 -0.41539 -0.40699 -0.40482 -0.40083 -0.38754 -0.38511 -0.37962 -0.34683 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0.81401 0.75443 0.39914 0.88517 0.79921 0.90835 -0.11415 0.21742 -0.21829 1.17429 0.81412 0.74241 0.54661 0.88372 0.92985 0.83051 0.04193 0.19473 0.20293 1.17437 0.81406 0.75197 0.56121 0.89529 0.92958 0.79058 0.01454 0.19284 0.20902 1.17439 0.81405 0.75284 0.55461 0.91087 0.76606 0.93396 0.03006 0.22623 0.20279 1.17440 0.81400 0.75473 0.56444 0.94342 0.75506 0.91007 0.12699 0.21742 0.08626 1.17450 0.81399 0.75009 0.64083 0.76106 0.91477 0.85167 -0.02753 -0.00413 0.19706 1.17437 0.81413 0.75120 0.52009 0.91824 0.88415 0.81693 0.11015 0.00308 0.22652 1.17441 0.81414 0.75457 0.53237 0.92716 0.76449 0.91388 0.12786 0.22471 0.00574 1.17441 0.81413 0.75554 0.53028 0.90548 0.76380 0.93537 -0.02775 0.23611 0.15139 1.17443 0.81415 0.75705 0.53674 0.92675 0.76030 0.91109 0.10308 0.23370 0.01563 0.51128 0.23103 0.47862 0.17983 0.50993 0.22540 0.51187 0.23240 0.51523 0.24065 0.51263 0.22203 0.51135 0.23420 0.48218 0.16170 0.51567 0.25293 0.51538 0.25366 0.51546 0.25167 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 O N 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 -0.070915 -0.465420 -0.432410 -0.041444 -0.295021 0.105451 0.307910 -0.013994 0.380322 -0.361107 -0.333478 -0.365860 -0.346795 -0.072304 -0.218836 -0.239324 -0.238763 -0.232920 0.257694 0.341558 0.264666 0.255723 0.244118 0.265342 0.254453 0.356127 0.231396 0.230962 0.232869 0.00000 1.43641558e+00 -6.19008482e-01 -1.57083726e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6510 -1.5734 -0.0040 3.9756 -111.1474 -107.8286 -108.7199 -1.5330 2.2704 3.1788 -1.9155 1.4034 0.5121 -1.5330 2.2704 3.1788 290.7071 -0.1820 -9.9199 15.7032 41.2709 -13.3531 60.4961 22.2726 5.4497 -14.2633 -8480.7417 -660.0645 -721.9058 -316.9181 481.3065 -343.6173 -101.3164 476.9308 -131.0944 -1496.9970 -1479.0112 -260.4937 46.2133 160.7723 -86.9343 0 -1183.8497433 3.932E-9 2.756E-5 -1.4241059,1.0433745,0.3807314,-1.139767,1.6880181,2.3633713 C01 [X(C14H11Cl1N2O1)] 1.4364156 -0.6190085 -0.0015708 @ -0.000004625 -0.000005551 -0.000001316 0.000061019 -0.000052209 -0.000026573 -0.000052430 -0.000016448 -0.000021552 -0.000012235 -0.000020543 0.000000107 0.000028535 0.000118235 0.000071444 0.000054953 0.000038572 0.000003351 0.000080760 -0.000033596 -0.000016295 -0.000010742 0.000016260 0.000003003 -0.000025592 -0.000030169 0.000009891 -0.000078170 -0.000014318 0.000023077 0.000003156 -0.000007782 0.000001121 -0.000002267 -0.000005136 -0.000018376 -0.000008014 0.000016058 -0.000009273 0.000067997 0.000013258 -0.000017227 -0.000050356 -0.000004168 0.000007205 -0.000001311 0.000001855 0.000004707 0.000004174 0.000002297 -0.000003701 -0.000002578 0.000000303 -0.000001163 -0.000033989 -0.000021453 -0.000019750 -0.000015026 0.000005327 0.000012463 0.000008251 0.000010612 0.000000224 0.000014469 -0.000001244 -0.000010232 0.000003163 -0.000004040 0.000010931 0.000005186 -0.000005288 -0.000002568 0.000010097 -0.000002801 -0.000007153 -0.000039002 -0.000005098 0.000008792 -0.000001878 -0.000000088 0.000002803 0.000000453 0.000003947 -0.000003638 -0.000003999 0.000003206 -0.000000301 247.61559999999986 AuxInfo=1/0/N:18,16,17,12,13,15,11,10,9,14,8,7,5,6,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s4s5;s3;s4s7;s5;s7;s8;s9;s9;s1s10;s11s14;s12;s13;s16s17;s5;s3;s10;s11;s12;s13;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000254367 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61559999999986 0 1 AuxInfo=1/0/N:18,16,17,12,13,15,11,10,9,14,8,7,5,6,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s4s5;s3;s4s7;s5;s7;s8;s9;s9;s1s10;s11s14;s12;s13;s16s17;s5;s3;s10;s11;s12;s13;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11691.inp" -scrdir="/scratch/" chk=000254367-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254367 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 16 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000171 0.000047 0.109902 0.032016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102354e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.2635162976 210 488 210 67 67 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 0 247.61559999999986 AuxInfo=1/0/N:18,16,17,12,13,15,11,10,9,14,8,7,5,6,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s4s5;s3;s4s7;s5;s7;s8;s9;s9;s1s10;s11s14;s12;s13;s16s17;s5;s3;s10;s11;s12;s13;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.975102 0.000000 5.348021 2.676681 0.000000 6.014782 3.735019 2.284274 0.000000 7.757054 1.500275 2.513328 2.569049 0.000000 6.313100 2.430205 1.399103 1.344111 1.514436 0.000000 4.072045 4.063065 1.397132 2.343518 3.686158 2.256832 0.000000 4.618176 4.528522 2.246047 1.414960 3.673880 2.185382 1.440961 0.000000 8.806465 2.489355 3.765050 3.174626 1.522922 2.583248 4.786164 4.475207 0.000000 2.782802 5.195022 2.571895 3.684082 5.028768 3.650979 1.410312 2.501674 6.160736 0.000000 4.115316 5.939875 3.588636 2.561587 5.030467 3.574137 2.469881 1.413040 5.693124 2.905613 0.000000 10.151366 3.161654 4.992818 4.455382 2.521797 3.853984 6.097406 5.799838 1.419621 7.470620 7.002709 0.000000 8.687546 3.473372 4.146568 3.203249 2.581191 3.006696 4.901212 4.400917 1.417085 6.221150 5.435694 2.447110 0.000000 1.828029 6.418934 3.746718 4.187628 6.037059 4.557566 2.379785 2.790599 7.039741 1.405630 2.449890 8.385666 6.934573 0.000000 2.792778 6.755760 4.164642 3.788848 6.067843 4.559082 2.801271 2.424891 6.874277 2.492682 1.409778 8.215103 6.632678 1.420280 0.000000 11.233649 4.420553 6.208352 5.454621 3.830601 5.031011 7.238881 6.818531 2.458581 8.613748 7.919195 1.410725 2.829980 9.455573 9.182445 0.000000 9.931496 4.646740 5.550139 4.489851 3.868157 4.414747 6.264605 5.676546 2.452877 7.556073 6.574851 2.820208 1.413116 8.196769 7.799533 2.446831 0.000000 11.136738 5.036487 6.443102 5.471303 4.359296 5.259127 7.312184 6.768720 2.839061 8.653016 7.735634 2.446186 2.452257 9.374322 9.001308 1.415226 1.413585 0.000000 8.149981 2.058999 3.057420 3.002124 1.106377 2.139486 4.158625 4.099576 2.159613 5.467600 5.397015 2.675611 3.405335 6.444612 6.444953 4.062779 4.575289 4.840878 0.000000 5.765007 2.303318 1.020486 3.239284 2.724550 2.127903 2.196843 3.252088 4.045567 3.020598 4.558362 5.133615 4.581093 4.354632 4.992613 6.385225 5.949452 6.732391 3.235247 0.000000 2.918143 5.338805 2.959338 4.550545 5.467676 4.251535 2.207479 3.505982 6.685498 1.092920 3.998318 7.942412 6.839494 2.184255 3.480006 9.125998 8.184455 9.234363 5.899827 3.043260 0.000000 4.977693 6.539259 4.427388 2.879056 5.447113 4.114504 3.466660 2.182341 5.889213 3.999227 1.093614 7.130359 5.519135 3.448840 2.184982 7.921049 6.509107 7.650843 5.761617 5.434143 5.091921 0.000000 10.439300 3.123852 5.186186 4.898284 2.699673 4.160984 6.373331 6.199932 2.178359 7.716451 7.452633 1.096969 3.439075 8.704288 8.620251 2.177877 3.917172 3.441181 2.465234 5.204845 8.111233 7.641099 0.000000 7.754765 3.686214 3.643718 2.629878 2.805486 2.650596 4.163969 3.616456 2.177732 5.412472 4.566569 3.438988 1.094102 6.029795 5.705802 3.923580 2.178219 3.442771 3.735810 4.212010 6.086783 4.694682 4.342746 0.000000 2.894288 7.835032 5.257064 4.720211 7.096313 5.596589 3.893999 3.425321 7.832342 3.464498 2.179997 9.164149 7.510158 2.177452 1.093410 10.076792 8.601028 9.827206 7.449268 6.082925 4.357542 2.530542 9.596858 6.561584 0.000000 8.399261 0.991667 3.223844 4.167421 2.035790 2.947246 4.552339 4.982891 2.447890 5.655199 6.365602 3.074999 3.186628 6.862508 7.188219 4.121101 4.202315 4.593528 2.810911 2.854409 5.781362 6.934914 3.246758 3.460690 8.254817 0.000000 12.251171 5.170640 7.147771 6.446962 4.696589 5.990544 8.225608 7.826540 3.449445 9.602612 8.933310 2.175804 3.925417 10.472116 10.206791 1.095458 3.440936 2.181522 4.761947 7.260953 10.084495 8.915297 2.507195 5.018916 11.102173 4.892985 0.000000 10.057979 5.514730 6.113050 4.951895 4.752655 5.055724 6.656749 5.992705 3.443314 7.865081 6.722156 3.915708 2.175292 8.379299 7.903459 3.439978 1.095548 2.178087 5.527466 6.573541 8.531531 6.578222 5.012666 2.504982 8.619219 5.017803 4.347103 0.000000 12.093304 6.089951 7.508148 6.472457 5.454791 6.329446 8.340369 7.749752 3.934766 9.665480 8.643256 3.439717 3.444678 10.341889 9.916383 2.181569 2.180320 1.095710 5.915209 7.798524 10.258578 8.486137 4.347479 4.347306 10.697706 5.590853 2.514677 2.510311 0.000000 C14H11ClN2O 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 0 247.61559999999986 AuxInfo=1/0/N:18,16,17,12,13,15,11,10,9,14,8,7,5,6,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2/rA:29ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s4s5;s3;s4s7;s5;s7;s8;s9;s9;s1s10;s11s14;s12;s13;s16s17;s5;s3;s10;s11;s12;s13;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2234137 0.1480550 0.1381627 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= 9045 NPrTT= 46163 LenC2= 7766 LenP2D= 25513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.67D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1183.59733066539 -1183.61976641272 -0.022435747330 -1183.77846956407 -0.158703151354 -1183.80159414829 -0.023124584215 -1183.84664374430 -0.045049596017 -1183.84951690967 -0.002873165364 -1183.84963443716 -0.000117527488 -1183.84968234363 -0.000047906476 -1183.84968914618 -0.000006802548 -1183.84972461107 -0.000035464886 -1183.84972488442 -0.000000273356 -1183.84972486847 0.000000015955 -1183.84972505917 -0.000000190705 -1183.84972507488 -0.000000015710 -1183.84972507513 -0.000000000248 -1183.84972507523 -0.000000000095 -1183.84972507521 0.000000000015 -1183.84972508 17 1.179012951330e+03 -5.306626619306e+03 1.679500426604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138755. 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= 22155 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= 1.06D-14 1.11D-09 XBig12= 5.27D+02 9.23D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 1.03D+02 1.36D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 6.47D-01 1.63D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 6.17D-04 3.99D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 1.37D-07 3.80D-05. 13 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 1.19D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 2.65D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.447 -1.889 153.708 12.694 -1.081 97.709 469.207 -10.465 333.680 37.851 1.838 178.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1813.400S 2018-02-14T10:01:48.000+01:00 -100.70021 -18.78495 -14.05923 -13.99710 -9.98524 -9.97813 -9.96843 -9.95890 -9.93738 -9.93129 -9.92751 -9.91974 -9.91932 -9.91878 -9.91804 -9.91771 -9.91741 -9.91678 -9.17924 -7.00500 -6.99124 -6.99099 -0.95768 -0.93826 -0.81510 -0.80648 -0.79042 -0.75650 -0.71817 -0.69262 -0.68707 -0.67338 -0.63446 -0.58503 -0.56495 -0.55908 -0.54657 -0.53611 -0.50061 -0.48730 -0.46227 -0.44956 -0.43593 -0.43047 -0.41539 -0.40699 -0.40481 -0.40083 -0.38754 -0.38511 -0.37962 -0.34683 -0.34473 -0.33434 -0.33370 -0.32806 -0.31187 -0.30172 -0.28691 -0.26827 -0.26720 -0.25560 -0.23996 -0.23572 -0.22513 -0.21798 -0.20552 -0.06404 -0.05993 -0.04922 -0.02860 -0.01486 -0.00431 0.03282 0.06772 0.07556 0.08855 0.09685 0.10191 0.11634 0.12041 0.12307 0.12828 0.13087 0.13606 0.14836 0.15472 0.15713 0.17429 0.18556 0.19598 0.20324 0.21022 0.21785 0.23217 0.23878 0.25252 0.25701 0.26322 0.27329 0.27653 0.28686 0.29937 0.30527 0.32060 0.32228 0.32435 0.33248 0.33765 0.34451 0.35172 0.35361 0.35884 0.36478 0.36675 0.37322 0.37609 0.38516 0.38954 0.39550 0.39909 0.40143 0.40645 0.41207 0.42268 0.42571 0.43776 0.44299 0.46061 0.46884 0.47853 0.48790 0.49989 0.50479 0.52427 0.53325 0.55075 0.57522 0.58558 0.59501 0.60446 0.61447 0.61886 0.63575 0.63955 0.64237 0.65317 0.66870 0.67942 0.69446 0.71824 0.71909 0.74086 0.75888 0.78968 0.79252 0.82633 0.85794 0.87237 0.89068 0.90170 0.91773 0.93112 0.93615 0.94124 0.95519 0.95968 0.97308 0.99487 1.00956 1.03976 1.05078 1.06419 1.10066 1.11966 1.12886 1.13173 1.18161 1.19398 1.25476 1.28839 1.33329 1.37786 1.41854 1.45649 1.47594 1.51866 1.70456 5.87735 5.91187 5.91290 8.81472 22.27309 22.34977 22.49343 22.51629 22.53611 22.54392 22.56612 22.61715 22.62793 22.66454 22.67370 22.68057 22.76245 22.76572 31.48478 31.57759 41.48819 217.71767 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 O N 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 -0.070934 -0.465465 -0.432544 -0.041398 -0.295073 0.105864 0.307817 -0.014126 0.380177 -0.361009 -0.333420 -0.365909 -0.346675 -0.072330 -0.218804 -0.239277 -0.238799 -0.232919 0.257686 0.341552 0.264615 0.255682 0.244146 0.265302 0.254439 0.356130 0.231396 0.230995 0.232879 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 Cl O N N C C C C C C C C C C C C C C -0.070934 -0.109335 -0.090992 -0.041398 -0.037386 0.105864 0.307817 -0.014126 0.380177 -0.096394 -0.077738 -0.121763 -0.081373 -0.072330 0.035635 -0.007881 -0.007804 -0.000040 0.00000 -1.37783442e+00 4.19584894e-01 6.10640162e-01 2.80446894e+02 -1.88868091e+00 1.53708035e+02 1.26938841e+01 -1.08136269e+00 9.77092880e+01 -6.6511 -1.3767 -0.0006 0.0006 0.0010 4.9186 14.4390 19.3575 53.5648 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 14.2322 19.2691 53.5534 86.5751 128.6619 142.9460 190.5575 233.9122 248.0220 260.8930 286.0153 302.2217 343.1707 353.6944 400.8969 407.2591 428.4979 481.6754 539.2021 591.3970 594.0068 597.2280 615.5402 654.4962 680.8448 700.4375 727.3897 757.4005 761.2006 776.1862 806.0347 819.9213 846.2034 853.3977 854.5425 891.2629 919.6120 930.7699 951.3010 978.6418 986.6517 993.5551 1000.2865 1028.6967 1046.8588 1085.9440 1117.1321 1167.8483 1175.4827 1184.6278 1193.5156 1207.0618 1211.3368 1255.8282 1260.5645 1298.7921 1315.8374 1339.0857 1366.3858 1383.8351 1386.0774 1439.1448 1443.4039 1459.4815 1484.6410 1513.4895 1584.7659 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