Gaussian 09 GINC-KIMIK2033 CBGUSER 000227867 EM64L-G09RevD.01 7-Jan-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 211.58019999999993 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30ClOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19546.inp" -scrdir="/scratch/" chk=000227867.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 000227867 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 14 14 14 15 15 15 13 14 13 5 6 7 16 8 9 17 18 19 20 21 22 11 23 12 24 11 12 13 25 26 15 27 28 29 30 1.7854 1.3857 1.4521 1.2119 1.5178 1.5331 1.5332 1.122 1.4053 1.4046 1.0958 1.0957 1.0965 1.0963 1.0957 1.0958 1.3939 1.0891 1.394 1.0891 1.405 1.4041 1.4756 1.0935 1.0941 1.5187 1.1071 1.1076 1.106 1.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 7 4 4 8 4 4 4 17 17 18 4 4 4 20 20 21 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 2 2 3 2 2 2 15 15 27 1 1 1 14 14 29 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 7 16 7 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 12 13 13 10 25 25 10 26 26 3 10 10 15 27 28 27 28 28 14 29 30 29 30 30 117.5069 110.3425 110.3495 108.9501 111.5546 107.7665 107.7731 119.5552 121.0094 119.4353 112.048 111.0914 111.2958 107.2767 107.2832 107.6153 111.3013 111.0736 112.032 107.6202 107.3189 107.2663 120.3978 120.0918 119.5103 120.4399 119.8392 119.7209 120.0319 118.4034 121.5626 119.8517 120.6132 119.535 119.8429 120.6494 119.5075 120.5626 110.4566 128.9787 109.8691 109.2384 101.1801 111.7386 113.2486 111.0214 108.877 108.29 107.8998 111.9628 111.3541 108.3304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 6 6 7 7 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 4 4 9 9 4 4 8 8 5 5 23 23 5 5 24 24 12 12 13 13 11 11 13 13 11 11 12 12 2 2 2 27 27 27 28 28 28 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 3 10 15 27 28 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 2 3 2 3 1 29 30 1 29 30 1 29 30 2.0192 -178.4595 75.3015 -47.6022 -164.7481 -118.0946 61.8303 118.1659 -61.9092 0.0296 179.9544 -64.5835 175.4408 55.542 58.4559 -61.5198 178.5814 176.5686 56.5928 -63.3059 -55.6659 -175.5625 64.4981 -178.7013 61.4021 -58.5372 63.1901 -56.7066 -176.6459 179.9256 0.045 -0.0004 -179.8811 -179.9895 -0.0948 -0.0646 179.8302 0.1698 -179.7118 -179.9489 0.1695 -0.0406 179.8032 -179.9355 -0.0917 -0.2751 179.6078 -179.7587 0.1243 0.2106 -179.635 179.6775 -0.1681 -170.5619 8.9079 9.9629 -170.5674 58.441 178.1443 -60.4047 179.8588 -60.4379 61.0131 -53.8703 65.833 -172.716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6829 LenP2D= 22284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.32D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00329 0.00488 0.00529 0.00867 0.01054 0.01412 0.01747 0.01870 0.02025 0.02058 0.02074 0.02097 0.02098 0.02117 0.02119 0.03829 0.04836 0.04958 0.05294 0.05468 0.05472 0.05556 0.05562 0.05678 0.05699 0.05825 0.06078 0.11639 0.14047 0.15359 0.15483 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16028 0.16045 0.16862 0.18180 0.20621 0.21792 0.22010 0.22600 0.23003 0.24096 0.24930 0.25004 0.25011 0.25416 0.28827 0.29137 0.29294 0.30549 0.31398 0.31977 0.32773 0.32922 0.32946 0.33063 0.34080 0.34104 0.34149 0.34159 0.34168 0.34272 0.34361 0.34428 0.34895 0.34915 0.35769 0.39579 0.41304 0.41640 0.44819 0.45203 0.45605 0.47794 0.49534 0.88019 RFO step: Lambda=-2.86235111D-06. 1 2 3 0.00261871 0.00000695 0.00000000 0.00000734 0.00000670 0.00000670 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 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 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 3.56374 2.66135 2.79585 2.37848 2.89015 2.93440 2.93450 2.09505 2.68250 2.68705 2.08943 2.08918 2.08736 2.08735 2.08922 2.08944 2.66118 2.07246 2.65838 2.07138 2.68012 2.68374 2.80511 2.06932 2.06642 2.87819 2.09272 2.07965 2.08144 2.07578 2.02047 1.94524 1.94537 1.87715 1.93444 1.87874 1.87948 2.10666 2.11362 2.06290 1.93899 1.92608 1.94202 1.88140 1.88226 1.89108 1.94219 1.92634 1.93800 1.89120 1.88261 1.88150 2.11478 2.08084 2.08756 2.11512 2.08904 2.07902 2.08525 2.06544 2.13247 2.09462 2.11666 2.07191 2.09369 2.11013 2.07936 2.13139 1.95497 2.19681 1.96537 1.90447 1.82369 1.89086 1.94957 1.92938 1.94501 1.84211 1.85481 1.92498 1.96033 1.93204 0.03182 -3.11469 1.41176 -0.68848 -2.75222 -2.04958 1.08987 2.06223 -1.08151 0.00584 -3.13789 -1.09990 3.09748 0.99756 1.07761 -1.00819 -3.10811 3.12883 1.04302 -1.05690 -0.99903 -3.09940 1.09832 3.10671 1.00634 -1.07913 1.05595 -1.04442 -3.12989 3.13960 -0.00088 0.00009 -3.14039 3.14112 -0.00312 -0.00256 3.13638 0.00340 -3.13778 -3.13931 0.00269 0.00153 3.13889 -3.13743 -0.00008 -0.00442 3.13677 -3.13859 0.00260 0.00198 -3.13544 3.13585 -0.00157 -3.07455 0.06191 0.07469 -3.07205 1.13926 -3.10390 -0.93976 -3.03587 -0.99585 1.16829 -0.90664 1.13338 -2.98567 0.00032 -0.00015 0.00000 -0.00087 0.00019 0.00002 -0.00001 -0.00006 0.00016 0.00009 0.00003 0.00005 0.00007 0.00006 0.00005 0.00003 0.00025 0.00000 0.00025 0.00000 0.00009 0.00015 0.00027 0.00004 -0.00004 0.00007 -0.00007 0.00002 -0.00009 -0.00001 0.00018 -0.00008 0.00004 0.00002 0.00006 0.00000 -0.00004 -0.00002 0.00005 -0.00002 0.00004 0.00008 0.00001 -0.00004 -0.00004 -0.00005 0.00000 0.00008 0.00007 -0.00005 -0.00004 -0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00010 -0.00003 0.00014 0.00007 -0.00004 -0.00003 0.00008 -0.00003 -0.00005 0.00012 -0.00013 0.00001 -0.00023 -0.00003 0.00017 0.00021 -0.00007 -0.00006 -0.00003 -0.00007 0.00010 0.00029 -0.00016 -0.00013 -0.00002 -0.00006 0.00010 0.00000 -0.00001 0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00001 -0.00006 0.00000 0.00007 0.00000 -0.00003 0.00004 -0.00004 -0.00001 0.00006 -0.00001 -0.00026 -0.00029 -0.00028 -0.00075 -0.00002 -0.00021 -0.00022 0.00024 -0.00018 -0.00025 -0.00024 -0.00020 -0.00016 -0.00017 -0.00020 -0.00025 -0.00013 -0.00016 -0.00010 -0.00015 -0.00021 -0.00017 -0.00013 -0.00003 -0.00004 -0.00005 -0.00005 0.00016 -0.00006 0.00016 0.00127 -0.00013 -0.00003 0.00025 0.00022 -0.00016 -0.00017 -0.00022 0.00011 0.00011 0.00022 0.00026 0.00001 -0.00010 -0.00020 -0.00021 0.00000 0.00026 0.00025 -0.00021 -0.00019 -0.00015 -0.00006 0.00007 -0.00001 -0.00013 0.00000 0.00013 -0.00008 0.00012 -0.00003 0.00005 -0.00006 0.00001 0.00011 -0.00009 -0.00002 -0.00008 -0.00018 0.00040 -0.00073 -0.00034 -0.00034 0.00129 -0.00003 0.00006 -0.00027 0.00010 -0.00006 0.00092 -0.00026 -0.00043 -0.00116 -0.00165 0.00133 0.00040 0.00067 0.00072 0.00057 0.00055 0.00040 0.00061 0.00046 0.00000 -0.00019 -0.00010 0.00003 -0.00016 -0.00007 -0.00014 -0.00033 -0.00024 0.00041 0.00049 0.00034 0.00043 0.00051 0.00037 0.00060 0.00068 0.00053 -0.00004 -0.00010 0.00011 0.00005 0.00022 0.00024 0.00007 0.00009 -0.00018 -0.00027 -0.00012 -0.00020 -0.00017 -0.00013 -0.00019 -0.00015 0.00008 0.00016 -0.00008 0.00000 0.00010 0.00006 0.00027 0.00023 -0.00044 -0.00096 -0.00060 -0.00112 -0.00027 0.00027 0.00017 -0.00027 0.00028 0.00017 0.00066 0.00121 0.00110 0.00157 -0.00034 0.00007 -0.00044 0.00052 0.00014 0.00002 -0.00033 0.00044 0.00033 0.00026 0.00026 0.00030 0.00029 0.00026 0.00024 0.00055 0.00010 0.00051 0.00011 0.00032 0.00041 0.00072 0.00013 -0.00006 -0.00001 -0.00015 -0.00007 -0.00023 -0.00015 -0.00066 -0.00033 0.00042 -0.00019 0.00028 -0.00008 -0.00013 0.00006 0.00007 -0.00012 0.00013 0.00032 -0.00009 0.00004 -0.00020 -0.00022 -0.00006 0.00024 0.00034 -0.00022 -0.00012 -0.00020 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00034 -0.00021 0.00055 0.00023 -0.00012 -0.00011 0.00023 -0.00005 -0.00018 0.00039 -0.00032 -0.00008 -0.00081 -0.00007 0.00120 0.00034 -0.00041 -0.00023 -0.00022 -0.00028 0.00044 0.00156 -0.00082 -0.00070 -0.00128 -0.00126 0.00346 0.00360 0.00327 0.00338 0.00291 0.00295 0.00248 0.00298 0.00251 -0.00042 -0.00077 -0.00065 0.00009 -0.00026 -0.00014 0.00004 -0.00030 -0.00019 0.00189 0.00206 0.00193 0.00181 0.00197 0.00185 0.00183 0.00199 0.00187 -0.00047 -0.00030 -0.00002 0.00015 0.00056 0.00077 0.00010 0.00032 -0.00006 -0.00037 -0.00023 -0.00054 -0.00010 -0.00035 -0.00032 -0.00057 0.00006 0.00036 -0.00035 -0.00006 0.00002 0.00026 0.00045 0.00069 -0.00327 -0.00324 -0.00369 -0.00366 0.00232 0.00282 0.00248 0.00195 0.00245 0.00211 0.00162 0.00212 0.00178 0.00131 -0.00063 -0.00021 -0.00120 0.00050 -0.00007 -0.00020 -0.00009 0.00025 0.00007 0.00002 0.00007 0.00014 0.00012 0.00005 0.00000 0.00041 -0.00006 0.00041 -0.00004 0.00012 0.00024 0.00059 0.00010 -0.00011 -0.00007 -0.00020 0.00009 -0.00028 0.00001 0.00062 -0.00046 0.00039 0.00007 0.00050 -0.00024 -0.00029 -0.00016 0.00017 -0.00001 0.00035 0.00058 -0.00008 -0.00005 -0.00040 -0.00043 -0.00006 0.00050 0.00059 -0.00043 -0.00030 -0.00035 -0.00007 0.00004 0.00004 -0.00011 -0.00003 0.00014 -0.00043 -0.00009 0.00052 0.00029 -0.00019 -0.00010 0.00034 -0.00014 -0.00020 0.00026 -0.00054 0.00027 -0.00154 -0.00040 0.00086 0.00163 -0.00044 -0.00017 -0.00049 -0.00017 0.00037 0.00247 -0.00109 -0.00115 -0.00244 -0.00291 0.00479 0.00400 0.00394 0.00410 0.00348 0.00350 0.00288 0.00359 0.00297 -0.00042 -0.00096 -0.00075 0.00012 -0.00042 -0.00021 -0.00010 -0.00063 -0.00043 0.00230 0.00255 0.00228 0.00224 0.00249 0.00221 0.00243 0.00267 0.00240 -0.00051 -0.00041 0.00009 0.00019 0.00078 0.00101 0.00017 0.00040 -0.00024 -0.00064 -0.00035 -0.00074 -0.00028 -0.00049 -0.00051 -0.00071 0.00014 0.00052 -0.00044 -0.00005 0.00012 0.00032 0.00071 0.00092 -0.00371 -0.00420 -0.00430 -0.00479 0.00205 0.00309 0.00265 0.00168 0.00272 0.00228 0.00229 0.00333 0.00288 3.56505 2.66072 2.79564 2.37729 2.89064 2.93433 2.93430 2.09496 2.68275 2.68712 2.08945 2.08925 2.08750 2.08748 2.08927 2.08944 2.66159 2.07240 2.65879 2.07134 2.68023 2.68399 2.80571 2.06942 2.06632 2.87813 2.09252 2.07974 2.08115 2.07580 2.02109 1.94478 1.94576 1.87721 1.93494 1.87850 1.87918 2.10649 2.11380 2.06289 1.93934 1.92666 1.94194 1.88135 1.88186 1.89065 1.94213 1.92684 1.93859 1.89077 1.88231 1.88115 2.11471 2.08087 2.08760 2.11501 2.08902 2.07915 2.08482 2.06535 2.13299 2.09490 2.11647 2.07181 2.09403 2.10999 2.07915 2.13166 1.95443 2.19708 1.96383 1.90406 1.82455 1.89249 1.94913 1.92921 1.94452 1.84194 1.85518 1.92745 1.95924 1.93089 0.02938 -3.11760 1.41655 -0.68448 -2.74828 -2.04547 1.09336 2.06573 -1.07863 0.00944 -3.13492 -1.10032 3.09652 0.99681 1.07774 -1.00860 -3.10832 3.12873 1.04239 -1.05733 -0.99673 -3.09685 1.10059 3.10895 1.00883 -1.07691 1.05837 -1.04175 -3.12749 3.13908 -0.00129 0.00017 -3.14020 -3.14129 -0.00211 -0.00239 3.13679 0.00316 -3.13841 -3.13966 0.00195 0.00126 3.13840 -3.13793 -0.00079 -0.00428 3.13729 -3.13902 0.00255 0.00210 -3.13512 3.13657 -0.00065 -3.07825 0.05771 0.07039 -3.07684 1.14132 -3.10081 -0.93711 -3.03419 -0.99313 1.17057 -0.90436 1.13670 -2.98279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000869 0.000107 0.009257 0.002618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.453269e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 14 14 14 15 15 15 13 14 13 5 6 7 16 8 9 17 18 19 20 21 22 11 23 12 24 11 12 13 25 26 15 27 28 29 30 1.8858 1.4083 1.4795 1.2586 1.5294 1.5528 1.5529 1.1087 1.4195 1.4219 1.1057 1.1055 1.1046 1.1046 1.1056 1.1057 1.4082 1.0967 1.4068 1.0961 1.4183 1.4202 1.4844 1.095 1.0935 1.5231 1.1074 1.1005 1.1014 1.0985 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 13 5 5 5 6 6 7 4 4 8 4 4 4 17 17 18 4 4 4 20 20 21 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 2 2 3 2 2 2 15 15 27 1 1 1 14 14 29 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 7 16 7 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 12 13 13 10 25 25 10 26 26 3 10 10 15 27 28 27 28 28 14 29 30 29 30 30 115.7644 111.454 111.4613 107.5527 110.8353 107.644 107.686 120.7025 121.1017 118.1956 111.0957 110.356 111.2694 107.7962 107.8457 108.351 111.2791 110.3713 111.0392 108.3579 107.8656 107.8021 121.1682 119.2231 119.6086 121.1877 119.6933 119.1189 119.4758 118.3411 122.1817 120.0127 121.2757 118.7117 119.9596 120.9017 119.1383 122.1199 112.0115 125.8679 112.6074 109.118 104.4897 108.3384 111.7022 110.5456 111.4406 105.5452 106.2727 110.2933 112.3184 110.6976 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 14 14 13 13 13 6 6 7 7 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 4 4 9 9 4 4 8 8 5 5 23 23 5 5 24 24 12 12 13 13 11 11 13 13 11 11 12 12 2 2 2 27 27 27 28 28 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 3 10 15 27 28 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 2 3 2 3 1 29 30 1 29 30 1 29 1.8234 -178.4585 80.8878 -39.447 -157.6905 -117.432 62.4452 118.1568 -61.966 0.3348 -179.788 -63.0196 177.4727 57.1558 61.7428 -57.765 -178.0818 179.2686 59.7609 -60.556 -57.2403 -177.5825 62.9288 178.0015 57.6593 -61.8294 60.5013 -59.8409 -179.3296 179.8856 -0.0504 0.0049 -179.9311 -180.0271 -0.1786 -0.1469 179.7016 0.1949 -179.7814 -179.8693 0.1544 0.0879 179.8449 -179.7614 -0.0044 -0.2532 179.7236 -179.8277 0.1491 0.1137 -179.6476 179.6712 -0.09 -176.1585 3.5469 4.2792 -176.0154 65.275 -177.8404 -53.8444 -173.9425 -57.0579 66.9381 -51.9469 64.9377 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 211.58019999999993 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30ClOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.001867 0.000000 4.240142 2.257603 0.000000 8.242382 6.442291 6.606739 0.000000 6.882467 4.958196 5.114657 1.517820 0.000000 8.328673 7.039602 7.346375 1.533117 2.504415 0.000000 8.966211 6.963752 7.401913 1.533177 2.504572 2.535389 0.000000 6.870487 4.767982 4.315523 2.526422 1.405279 3.570021 3.570709 0.000000 5.875285 4.096650 4.840353 2.544296 1.404625 3.095017 3.095871 2.426496 0.000000 4.654799 2.350903 2.428182 4.322127 2.804382 5.068167 5.068131 2.422171 2.421319 0.000000 5.869760 3.645035 2.925906 3.813040 2.429042 4.734022 4.735442 1.393937 2.800980 1.405032 0.000000 4.662766 2.705418 3.657967 3.825248 2.429081 4.386608 4.387395 2.801595 1.394048 1.404062 2.433138 0.000000 3.826631 1.385679 1.211946 5.797153 4.279602 6.499666 6.502508 3.758878 3.784351 1.475600 2.474655 2.513504 0.000000 2.692289 1.452086 2.684043 7.887901 6.395919 8.462731 8.403121 6.111883 5.542047 3.707510 4.886707 4.149820 2.426373 0.000000 1.785379 2.431852 3.078069 8.471586 6.992895 8.841861 9.187767 6.669281 6.173842 4.342872 5.437658 4.815768 3.076117 1.518669 0.000000 8.948299 7.060463 6.886462 1.121963 2.160699 2.158468 2.158609 2.580388 3.452622 4.797427 3.973289 4.589779 6.236247 8.478404 9.037150 0.000000 7.890042 6.796579 7.429055 2.193762 2.815589 1.095826 2.799705 4.077895 2.879603 5.091683 5.059426 4.152573 6.467273 8.198908 8.574842 3.093433 0.000000 9.399022 8.122497 8.394889 2.181748 3.463863 1.095705 2.809215 4.452922 4.128143 6.126638 5.704145 5.454266 7.570237 9.550547 9.936657 2.477045 1.764820 0.000000 8.011031 6.953302 7.060071 2.184891 2.733200 1.096477 3.494675 3.496907 3.365789 4.958771 4.554907 4.455694 6.315855 8.327041 8.534952 2.524728 1.765515 1.769177 0.000000 9.115638 6.823041 7.160128 2.184911 2.734373 3.494605 1.096342 3.498744 3.368706 4.960197 4.558448 4.458749 6.322425 8.224821 9.141077 2.524114 3.806461 3.819210 4.342686 0.000000 9.990339 8.054056 8.445805 2.181610 3.463954 2.808044 1.095748 4.453958 4.128341 6.126693 5.705787 5.454626 7.572897 9.495528 10.257878 2.477688 3.164413 2.637775 3.818846 1.769158 0.000000 8.580232 6.714114 7.484472 2.193601 2.814841 2.800096 1.095804 4.077555 2.879495 5.090401 5.059647 4.152241 6.468929 8.134047 8.941258 3.093419 2.618388 3.166819 3.806257 1.765794 1.764719 0.000000 7.830185 5.739805 4.987007 2.726356 2.166950 3.805153 3.806651 1.089097 3.415858 3.407202 2.150533 3.890686 4.624208 7.027961 7.546989 2.304993 4.544503 4.498767 3.676541 3.679220 4.500863 4.545022 0.000000 6.226881 4.731130 5.783508 2.751643 2.163704 2.969303 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2.447704 0.000000 6.304429 3.705020 2.904963 3.864028 2.463197 4.810032 4.815619 1.408234 2.820600 1.418256 0.000000 5.150134 2.772146 3.714987 3.867980 2.464247 4.462363 4.459302 2.821505 1.406755 1.420176 2.451636 0.000000 4.212098 1.408324 1.258638 5.865447 4.336176 6.598851 6.602021 3.791283 3.822758 1.484402 2.492733 2.542820 0.000000 2.824187 1.479502 2.733909 8.019818 6.513914 8.612041 8.595806 6.185530 5.656405 3.759756 4.933973 4.249752 2.446157 0.000000 1.885848 2.498230 3.242690 8.663780 7.174810 9.057058 9.433608 6.803084 6.359282 4.473736 5.549240 4.994718 3.191849 1.523075 0.000000 9.435655 7.147595 6.898835 1.108654 2.142636 2.164248 2.164847 2.593696 3.453195 4.830971 4.000552 4.606878 6.278306 8.573668 9.189557 0.000000 8.390321 6.887620 7.514849 2.206741 2.838816 1.105679 2.831688 4.113373 2.917720 5.151369 5.108368 4.200339 6.537508 8.327676 8.770579 3.096681 0.000000 9.943654 8.250312 8.501134 2.197227 3.504607 1.105546 2.788295 4.521204 4.183505 6.220383 5.789546 5.528053 7.675264 9.705883 10.162483 2.501201 1.786605 0.000000 8.565918 7.094417 7.195788 2.208112 2.794821 1.104584 3.525801 3.567378 3.457578 5.077752 4.650592 4.567126 6.446320 8.489660 8.766660 2.519642 1.786390 1.792004 0.000000 9.708993 7.039925 7.248415 2.208276 2.795806 3.525843 1.104580 3.577663 3.452533 5.079838 4.661289 4.563235 6.453016 8.462681 9.424266 2.520121 3.853229 3.800608 4.384649 0.000000 10.538532 8.222223 8.527088 2.197483 3.504901 2.787714 1.105567 4.526340 4.180161 6.221010 5.794731 5.525332 7.678152 9.691350 10.500034 2.502668 3.161599 2.561926 3.800599 1.792096 0.000000 9.111255 6.850986 7.542983 2.206072 2.837423 2.831556 1.105683 4.116963 2.911522 5.150101 5.112101 4.195127 6.538948 8.308365 9.172078 3.096644 2.657682 3.163238 3.852506 1.786616 1.786691 0.000000 8.291822 5.823428 4.974067 2.759133 2.176661 3.853772 3.862412 1.096697 3.432991 3.439786 2.170707 3.918201 4.662486 7.099378 7.672169 2.322752 4.576513 4.562413 3.724101 3.739574 4.570734 4.582824 0.000000 6.721428 4.809588 5.844932 2.778007 2.183460 3.029474 3.024452 3.435220 1.096127 3.436060 3.916687 2.163604 4.703326 6.258104 6.954297 3.833967 2.449328 3.953674 3.538354 3.532126 3.948987 2.441370 4.343973 0.000000 6.589561 4.051601 2.571573 4.749250 3.460698 5.713263 5.722242 2.187095 3.915492 2.168578 1.095039 3.436829 2.671502 5.045485 5.577079 4.692115 6.105628 6.645922 5.455670 5.472449 6.654389 6.112668 2.518641 5.011518 0.000000 4.485632 2.404662 4.016177 4.749764 3.458036 5.185147 5.181854 3.914949 2.180538 2.173705 3.438060 1.093505 2.759715 3.797138 4.565211 5.584109 4.721159 6.234096 5.324261 5.320091 6.230870 4.715650 5.011638 2.501819 4.331233 0.000000 3.796564 2.118613 2.432251 8.356652 6.834936 9.098143 8.917551 6.315977 6.144769 4.013706 4.982466 4.763866 2.584131 1.107420 2.146507 8.802958 8.921928 10.179384 8.977794 8.662738 10.018045 8.728455 7.131815 6.854711 4.888215 4.494487 0.000000 2.962292 2.052999 3.747437 8.490008 7.028764 9.065018 8.911863 6.869873 6.021595 4.433231 5.707452 4.646888 3.293503 1.100504 2.184144 9.135690 8.673102 10.143009 9.039874 8.776212 10.005830 8.504709 7.838080 6.471336 5.933110 3.983541 1.814638 0.000000 2.425484 3.445655 3.983971 9.740494 8.241694 10.156464 10.488620 7.818381 7.434821 5.493601 6.522094 6.056808 4.133537 2.167167 1.101449 10.246702 9.869928 11.261965 9.858566 10.439155 11.562926 10.222817 8.655226 8.023800 6.450391 5.599106 2.463633 2.561899 0.000000 2.433917 2.748685 2.769307 8.321933 6.843548 8.693112 9.237453 6.328416 6.203820 4.185846 5.060523 4.905910 2.952707 2.190216 1.098457 8.748732 8.514101 9.792117 8.295281 9.250369 10.279418 9.088581 7.109702 6.904705 4.969094 4.693582 2.557070 3.104857 1.809707 0.000000 1.1247422 0.1999353 0.1828980 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6763 LenP2D= 21997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.91D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1075.60492152641 -1075.62443512748 -0.019513601062 -1075.79741015025 -0.172975022770 -1075.18127801104 0.616132139208 -1075.83727998527 -0.656001974234 -1075.89745699792 -0.060177012652 -1075.89877293357 -0.001315935647 -1075.89884158640 -0.000068652826 -1075.89885382975 -0.000012243348 -1075.89894965276 -0.000095823014 -1075.89894948115 0.000000171613 -1075.89894989398 -0.000000412833 -1075.89894998529 -0.000000091307 -1075.89895003111 -0.000000045820 -1075.89895003172 -0.000000000609 -1075.89895003171 0.000000000005 -1075.89895003170 0.000000000012 -1075.89895003 17 1.072287514784e+03 -4.633262467759e+03 1.432960867143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.32175361e-01 -6.77723136e-02 4.82775285e-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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006896702 -0.033245633 -0.020092008 0.010288241 -0.016862766 0.008859004 -0.022660361 0.063953306 -0.017598938 0.003154282 0.007330318 -0.001195869 0.013344256 0.004989138 -0.001111915 0.003598119 -0.001453561 -0.005318033 0.004083655 0.000138310 0.005124634 0.001236397 0.003883559 -0.000665596 0.000709640 -0.005347257 0.000785098 -0.005689682 0.006516803 -0.001570239 -0.004213423 0.009885071 -0.001978023 -0.005868735 -0.011690463 0.002345426 0.021918328 -0.045816719 0.013725346 -0.004530372 -0.000654475 0.009498803 -0.013604913 0.031899459 0.004832962 -0.005474461 -0.006116680 0.001134074 -0.003174891 -0.005430614 0.001899522 0.006855958 -0.000704515 0.000335109 -0.001877141 0.002368637 -0.004846189 -0.001558947 0.003763154 0.004119788 0.006817072 -0.000853466 -0.000583624 -0.003275936 -0.005701634 0.000035975 0.004019182 0.002696415 -0.000481874 0.001041961 -0.004202011 0.000432339 -0.001931706 0.000713166 -0.000094494 -0.000132037 0.001250081 -0.000188185 -0.002903466 -0.000432070 -0.002064850 -0.006929552 0.004459706 -0.003588606 0.002413167 -0.000596272 0.002469353 -0.002551336 -0.004738985 0.005781008 0.063953306 0.011715378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.91120519925 -1075.91164007304 -0.000434873787 -1075.91160922566 0.000030847373 -1075.91164685104 -0.000037625377 -1075.91168353027 -0.000036679231 -1075.91168272769 0.000000802582 -1075.91168390594 -0.000001178245 -1075.91168383479 0.000000071144 -1075.91168394181 -0.000000107024 -1075.91168394271 -0.000000000895 -1075.91168394292 -0.000000000209 -1075.91168394295 -0.000000000034 -1075.91168394 12 1.071512300804e+03 -4.580850167588e+03 1.407213006498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.686273 -18.809757 -18.762419 -10.031915 -9.972071 -9.962997 -9.927497 -9.925588 -9.917114 -9.917066 -9.916757 -9.913082 -9.912402 -9.890428 -9.890144 -9.164957 -6.990873 -6.977047 -6.976790 -1.010445 -0.932697 -0.793338 -0.774318 -0.739161 -0.698469 -0.684242 -0.672844 -0.620015 -0.606299 -0.570628 -0.557973 -0.521280 -0.506515 -0.479321 -0.443633 -0.440232 -0.428768 -0.412372 -0.400229 -0.397589 -0.386652 -0.382861 -0.379273 -0.373588 -0.369136 -0.359533 -0.345009 -0.343552 -0.322118 -0.316236 -0.305066 -0.302400 -0.294798 -0.288267 -0.267308 -0.252045 -0.250418 -0.236113 -0.233297 -0.228823 -0.087767 -0.045903 -0.028511 0.001292 0.048880 0.082353 0.091600 0.097717 0.098996 0.099479 0.105667 0.106498 0.127377 0.140227 0.143226 0.151635 0.154859 0.159302 0.161886 0.167887 0.179870 0.182106 0.188443 0.195430 0.201512 0.207275 0.212852 0.215960 0.239418 0.242928 0.249421 0.257103 0.264214 0.273997 0.278961 0.280746 0.287722 0.299428 0.305484 0.313662 0.319969 0.325644 0.344180 0.351075 0.356136 0.360689 0.377606 0.385935 0.388693 0.397754 0.405257 0.409874 0.425916 0.432633 0.434968 0.442343 0.445952 0.471183 0.473967 0.502659 0.523342 0.527178 0.541832 0.574063 0.598479 0.611897 0.626873 0.635161 0.661803 0.681763 0.697376 0.713711 0.716732 0.745400 0.750088 0.776952 0.798834 0.833254 0.853245 0.877176 0.901509 0.904636 0.909498 0.925691 0.945418 0.950181 0.969933 0.997928 1.025363 1.049807 1.064678 1.080247 1.091070 1.102547 1.108433 1.120362 1.123954 1.128901 1.167710 1.201150 1.211497 1.225312 1.256909 1.281247 1.359884 1.387962 1.484742 1.680356 1.758762 5.903236 5.909634 5.924195 8.641190 22.291855 22.452239 22.478230 22.544756 22.572498 22.578427 22.609451 22.617291 22.664853 22.677168 22.732350 22.781544 41.514019 41.555241 217.511955 137.017159 29.115603 29.117120 15.956140 15.958688 15.957686 15.953461 15.955552 15.954259 15.958724 15.954180 15.954467 15.954189 15.957134 15.957179 21.398259 20.479501 20.497460 20.497844 2.469879 2.800917 1.497649 2.283399 1.496839 1.893266 1.628804 1.857616 1.349829 1.803948 1.587601 1.447094 1.571366 1.372306 1.467519 1.402173 1.167812 1.323515 1.322823 1.868020 1.412847 1.259543 1.378452 1.218807 1.174970 1.284957 1.566545 1.131035 1.623541 1.168612 1.421766 1.867856 1.296940 1.399649 1.331495 2.370160 2.298272 2.349095 1.186574 2.353858 1.454195 1.845742 1.387918 2.442981 1.916246 2.205484 1.127771 1.346163 1.147457 1.189423 1.679690 1.127419 0.973933 1.267937 1.257170 1.358775 1.395708 1.254121 1.269553 1.393027 1.148346 1.390274 1.019522 1.075360 1.328566 1.967052 1.337899 1.297005 1.410169 1.448129 1.317933 1.611535 1.237019 1.282750 1.454466 1.603151 1.661521 1.476315 1.499784 1.789327 1.400416 1.409608 1.166372 1.470675 1.407621 1.842484 2.005428 1.947192 2.081594 2.045322 2.293468 2.333407 2.004546 2.087045 2.131450 1.962384 1.803706 1.997202 1.598078 2.345782 2.615171 1.837308 2.008051 1.736209 2.208148 3.065381 2.641985 3.217782 2.472508 2.130713 1.899734 3.038678 2.841535 2.760302 2.946346 2.496129 2.378220 2.779472 2.831591 2.901550 2.856628 2.925138 2.904170 2.994906 2.905592 3.177378 2.904684 2.844739 3.038810 2.954949 2.827858 3.073652 2.639533 2.637141 2.576340 2.699279 2.904698 2.646771 2.821625 2.756415 2.618869 2.806353 2.531101 2.837190 2.998845 2.805556 2.897034 2.984321 5.056278 5.384978 16.521141 16.537225 16.551956 34.750459 57.409790 57.407526 57.411374 57.407905 57.406799 57.379882 57.400997 57.397229 57.390333 57.383058 57.400146 57.382343 105.848673 105.840010 561.685118 1.071512300804D+03 PT1084.900S Sun Jan 7 09:07:24 2018 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 Cl O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.000808 -0.267546 -0.230575 -0.234304 0.581057 -0.704000 -0.704749 -0.470358 -0.393416 0.231591 -0.364032 -0.357000 0.182881 -0.265876 -0.627568 0.208808 0.214801 0.219331 0.232587 0.231871 0.219547 0.214800 0.245429 0.241229 0.264532 0.275918 0.233561 0.248576 0.268704 0.305008 0.00000 -9.96300 -9.92750 -9.92559 -9.91711 -9.91707 -9.91676 -9.91308 -9.91240 -9.89043 -9.89014 -9.16496 -6.99087 -6.97705 -6.97679 -1.01044 -0.93270 -0.79334 -0.77432 -0.73916 -0.69847 -0.68424 -0.67284 -0.62002 -0.60630 -0.57063 -0.55797 -0.52128 -0.50651 -0.47932 -0.44363 -0.44023 -0.42877 -0.41237 -0.40023 -0.39759 -0.38665 -0.38286 -0.37927 -0.37359 -0.36914 -0.35953 -0.34501 -0.34355 -0.32212 -0.31624 -0.30507 -0.30240 -0.29480 -0.28827 -0.26731 -0.25205 -0.25042 -0.23611 -0.23330 -0.22882 -0.08777 -0.04590 -0.02851 0.00129 0.04888 0.08235 0.09160 0.09772 0.09900 0.09948 0.10567 0.10650 0.12738 0.14023 0.14323 0.15163 0.15486 0.15930 0.16189 0.16789 0.17987 0.18211 0.18844 0.19543 0.20151 0.20727 0.21285 0.21596 0.23942 0.24293 0.24942 0.25710 0.26421 0.27400 0.27896 0.28075 0.28772 0.29943 0.30548 0.31366 0.31997 0.32564 0.34418 0.35108 0.35614 0.36069 0.37761 0.38594 0.38869 0.39775 0.40526 0.40987 0.42592 0.43263 0.43497 0.44234 0.44595 0.47118 0.47397 0.50266 0.52334 0.52718 0.54183 0.57406 0.59848 0.61190 0.62687 0.63516 0.66180 0.68176 0.69738 0.71371 0.71673 0.74540 0.75009 0.77695 0.79883 0.83325 0.85325 0.87718 0.90151 0.90464 0.90950 0.92569 0.94542 0.95018 0.96993 0.99793 1.02536 1.04981 1.06468 1.08025 1.09107 1.10255 1.10843 1.12036 1.12395 1.12890 1.16771 1.20115 1.21150 1.22531 1.25691 1.28125 1.35988 1.38796 1.48474 1.68036 1.75876 5.90324 5.90963 5.92419 8.64119 22.29186 22.45224 22.47823 22.54476 22.57250 22.57843 22.60945 22.61729 22.66485 22.67717 22.73235 22.78154 41.51402 41.55524 217.51195 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68627 -18.80976 -18.76242 -10.03191 -9.97207 -9.96300 -9.92750 -9.92559 -9.91711 -9.91707 -9.91676 -9.91308 -9.91240 -9.89043 -9.89014 -9.16496 -6.99087 -6.97705 -6.97679 -1.01044 -0.93270 -0.79334 -0.77432 -0.73916 -0.69847 -0.68424 -0.67284 -0.62002 -0.60630 -0.57063 -0.55797 -0.52128 -0.50651 -0.47932 -0.44363 -0.44023 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0.02755 0.00367 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22404 0.97387 1.01263 1.08142 0.92738 1.80293 1.78522 1.79927 0.22779 0.22908 0.22808 0.92044 0.69613 0.87365 0.98039 0.62620 0.92421 1.13240 0.85926 0.95034 0.90476 0.99650 1.16310 1.25480 0.20197 0.34491 0.46408 1.13252 0.85917 0.97356 0.86045 1.26277 1.08239 1.03212 0.40411 0.27043 0.38566 1.17432 0.81409 0.72217 0.61308 0.85655 0.90632 0.85676 0.09681 0.15648 0.04195 1.17447 0.81393 0.76197 0.40080 0.91222 0.91400 0.73165 -0.15966 -0.29661 0.18547 1.17427 0.81433 0.72639 0.69184 0.91713 0.89394 0.88770 0.21470 0.18991 0.17820 1.17427 0.81433 0.72637 0.69194 0.91370 0.91172 0.87327 0.21047 0.22092 0.15226 1.17439 0.81402 0.75056 0.56473 0.92623 0.92031 0.76884 0.14434 0.13797 0.25267 1.17436 0.81400 0.74952 0.55331 0.91970 0.93169 0.76879 0.04970 0.17974 0.24657 1.17432 0.81392 0.75184 0.46806 0.88049 0.92708 0.81186 -0.06992 -0.21377 0.22531 1.17441 0.81398 0.75457 0.56334 0.92422 0.94299 0.73584 0.06310 0.15601 0.21910 1.17440 0.81395 0.75269 0.58440 0.94043 0.92848 0.73571 0.08169 0.11943 0.22184 1.17463 0.81380 0.80467 0.25154 0.90861 0.80443 0.73135 0.06607 0.09441 0.16830 1.17441 0.81419 0.74997 0.58409 0.68218 0.99402 0.91324 0.04188 0.20511 0.08891 1.17444 0.81414 0.73579 0.75890 0.96347 0.74703 0.88489 0.23239 0.12495 0.13337 0.51773 0.27074 0.51129 0.27607 0.51072 0.27399 0.51068 0.25990 0.51074 0.26042 0.51070 0.27381 0.51136 0.27626 0.51567 0.24567 0.51621 0.24908 0.51096 0.22192 0.51166 0.21602 0.50548 0.25653 0.51157 0.23625 0.50807 0.22730 0.50733 0.19318 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 Cl O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.056564 -0.272137 -0.263178 -0.238515 0.561751 -0.688411 -0.689255 -0.454066 -0.387375 0.230806 -0.347568 -0.353016 0.182196 -0.247996 -0.569366 0.211531 0.212641 0.215284 0.229426 0.228843 0.215495 0.212378 0.238655 0.234713 0.267119 0.272319 0.237992 0.252178 0.264630 0.299491 0.00000 6.88701398e-01 2.68687311e-02 4.89373606e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7505 0.0683 1.2439 2.1485 -78.8167 -100.2516 -100.1998 -3.5045 -6.1714 -3.9699 14.2727 -7.1622 -7.1105 -3.5045 -6.1714 -3.9699 44.2605 59.3127 77.9581 59.9565 47.8179 48.0123 27.2193 28.7373 31.1107 12.7589 -5770.1742 -902.1124 -602.4307 -235.9440 -469.5156 -66.4495 -124.5602 -382.1899 -123.3698 -1302.4094 -1200.4603 -260.5591 -112.5311 -147.6479 -52.8933 0 -1075.9116839 9.964E-9 1.742E-4 10.611383,-5.3249197,-5.2864633,-2.6055351,-4.5882819,-2.9515496 C01 [X(C12H15Cl1O2)] 0.6887014 0.0268687 0.4893736 @ 0.000014596 -0.000305896 -0.000112076 0.000113779 0.000213242 -0.000264416 0.000408132 -0.000745242 0.000192346 0.000173007 0.000003520 0.000070825 -0.000063432 -0.000068441 -0.000004986 -0.000041352 0.000075853 0.000138097 -0.000046916 0.000037365 -0.000203156 0.000197869 0.000148309 -0.000044802 0.000150190 -0.000139575 0.000012792 -0.000045514 -0.000092731 0.000036713 -0.000140914 -0.000015247 -0.000037262 -0.000070707 -0.000027650 0.000058482 -0.000751166 0.000799728 -0.000155609 0.000081800 0.000128514 0.000162727 -0.000130819 -0.000028785 0.000179939 0.000005437 -0.000062931 0.000025102 -0.000007705 -0.000037465 -0.000036562 0.000046888 -0.000022630 -0.000065617 -0.000010011 0.000001397 -0.000070541 -0.000007256 0.000020922 0.000065682 0.000046954 -0.000010441 0.000071254 0.000033128 -0.000032442 0.000053190 0.000000980 -0.000005899 -0.000007839 0.000011737 0.000005082 0.000025099 -0.000007947 0.000039702 0.000011417 0.000017191 0.000030265 -0.000030708 0.000077261 -0.000087818 0.000069408 -0.000102402 0.000007152 -0.000016336 0.000091815 0.000073949 -0.000209134 -0.000044622 0.000098192 0.000085969 211.58019999999993 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30ClOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000227867 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58019999999993 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30ClOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20028.inp" -scrdir="/scratch/" chk=000227867-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 000227867 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000809 0.000182 0.078643 0.025430 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.285594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.2131411026 188 432 188 60 60 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 30 30 30 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 0 211.58019999999993 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30ClOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267414 0.000000 4.663182 2.335053 0.000000 8.761924 6.555940 6.657356 0.000000 7.393560 5.061237 5.155790 1.529400 0.000000 8.862902 7.162439 7.447571 1.552820 2.547068 0.000000 9.524648 7.130278 7.476701 1.552870 2.547222 2.556949 0.000000 7.337888 4.845713 4.311723 2.563405 1.419518 3.628790 3.634369 0.000000 6.376844 4.178473 4.889783 2.570535 1.421924 3.156342 3.152391 2.438087 0.000000 5.097334 2.398719 2.444790 4.381737 2.852343 5.157439 5.158010 2.447974 2.447704 0.000000 6.304429 3.705020 2.904963 3.864029 2.463197 4.810032 4.815619 1.408235 2.820600 1.418256 0.000000 5.150134 2.772146 3.714988 3.867980 2.464247 4.462363 4.459302 2.821506 1.406756 1.420176 2.451636 0.000000 4.212098 1.408324 1.258639 5.865447 4.336176 6.598851 6.602021 3.791283 3.822759 1.484402 2.492733 2.542820 0.000000 2.824187 1.479502 2.733909 8.019819 6.513914 8.612041 8.595807 6.185531 5.656405 3.759756 4.933973 4.249752 2.446157 0.000000 1.885848 2.498230 3.242690 8.663781 7.174810 9.057058 9.433608 6.803084 6.359282 4.473736 5.549240 4.994717 3.191849 1.523074 0.000000 9.435655 7.147595 6.898836 1.108655 2.142637 2.164248 2.164848 2.593696 3.453196 4.830971 4.000552 4.606879 6.278307 8.573669 9.189557 0.000000 8.390321 6.887620 7.514849 2.206741 2.838816 1.105680 2.831689 4.113373 2.917720 5.151369 5.108368 4.200339 6.537508 8.327676 8.770579 3.096681 0.000000 9.943655 8.250312 8.501135 2.197227 3.504607 1.105546 2.788295 4.521205 4.183505 6.220383 5.789546 5.528053 7.675264 9.705883 10.162483 2.501201 1.786605 0.000000 8.565918 7.094417 7.195788 2.208112 2.794820 1.104584 3.525801 3.567378 3.457578 5.077752 4.650592 4.567126 6.446320 8.489660 8.766659 2.519641 1.786390 1.792004 0.000000 9.708994 7.039926 7.248415 2.208275 2.795807 3.525843 1.104580 3.577663 3.452533 5.079838 4.661290 4.563236 6.453016 8.462681 9.424266 2.520122 3.853229 3.800608 4.384648 0.000000 10.538532 8.222223 8.527088 2.197482 3.504901 2.787714 1.105567 4.526340 4.180161 6.221009 5.794731 5.525333 7.678152 9.691350 10.500034 2.502668 3.161599 2.561926 3.800598 1.792095 0.000000 9.111255 6.850986 7.542983 2.206072 2.837423 2.831555 1.105683 4.116964 2.911522 5.150101 5.112101 4.195128 6.538949 8.308365 9.172078 3.096645 2.657681 3.163237 3.852505 1.786617 1.786691 0.000000 8.291823 5.823429 4.974067 2.759133 2.176661 3.853772 3.862412 1.096697 3.432991 3.439787 2.170707 3.918202 4.662487 7.099379 7.672169 2.322752 4.576513 4.562413 3.724101 3.739574 4.570734 4.582825 0.000000 6.721428 4.809588 5.844932 2.778008 2.183460 3.029475 3.024453 3.435221 1.096126 3.436060 3.916687 2.163604 4.703326 6.258104 6.954297 3.833969 2.449328 3.953674 3.538354 3.532127 3.948987 2.441370 4.343974 0.000000 6.589561 4.051601 2.571574 4.749250 3.460698 5.713263 5.722242 2.187095 3.915493 2.168579 1.095039 3.436829 2.671502 5.045486 5.577079 4.692115 6.105628 6.645922 5.455670 5.472449 6.654388 6.112668 2.518641 5.011518 0.000000 4.485631 2.404662 4.016177 4.749764 3.458037 5.185148 5.181855 3.914950 2.180539 2.173705 3.438060 1.093505 2.759715 3.797138 4.565211 5.584111 4.721159 6.234097 5.324261 5.320092 6.230871 4.715651 5.011639 2.501819 4.331233 0.000000 3.796564 2.118613 2.432252 8.356652 6.834937 9.098143 8.917551 6.315978 6.144769 4.013706 4.982466 4.763866 2.584131 1.107420 2.146508 8.802959 8.921928 10.179384 8.977794 8.662738 10.018045 8.728455 7.131816 6.854711 4.888216 4.494487 0.000000 2.962292 2.052999 3.747437 8.490008 7.028763 9.065018 8.911863 6.869873 6.021595 4.433231 5.707451 4.646888 3.293502 1.100503 2.184144 9.135690 8.673101 10.143009 9.039874 8.776212 10.005830 8.504709 7.838080 6.471336 5.933110 3.983540 1.814638 0.000000 2.425483 3.445655 3.983970 9.740494 8.241694 10.156464 10.488621 7.818382 7.434822 5.493601 6.522093 6.056807 4.133537 2.167166 1.101450 10.246702 9.869928 11.261965 9.858566 10.439155 11.562926 10.222817 8.655227 8.023800 6.450391 5.599106 2.463634 2.561900 0.000000 2.433916 2.748685 2.769307 8.321933 6.843547 8.693111 9.237453 6.328416 6.203820 4.185846 5.060522 4.905910 2.952707 2.190216 1.098457 8.748732 8.514101 9.792117 8.295281 9.250369 10.279417 9.088581 7.109703 6.904704 4.969094 4.693581 2.557071 3.104857 1.809707 0.000000 C12H15ClO2 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 0 211.58019999999993 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30ClOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1247422 0.1999353 0.1828980 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= 7750 NPrTT= 38585 LenC2= 6763 LenP2D= 21997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.92D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1075.62524769780 -1075.59858070577 0.026666992034 -1075.77754974718 -0.178969041415 -1075.78874337686 -0.011193629681 -1075.89267228204 -0.103928905174 -1075.91009781933 -0.017425537293 -1075.91126082921 -0.001163009882 -1075.91154991040 -0.000289081186 -1075.91156422504 -0.000014314640 -1075.91167072091 -0.000106495877 -1075.91167016124 0.000000559673 -1075.91167102544 -0.000000864199 -1075.91167104868 -0.000000023247 -1075.91167111699 -0.000000068308 -1075.91167112147 -0.000000004477 -1075.91167112174 -0.000000000269 -1075.91167112175 -0.000000000013 -1075.91167112177 -0.000000000021 -1075.91167112 18 1.071512391055e+03 -4.580850243244e+03 1.407213039964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208727. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 3.48D+02 1.39D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 9.71D+01 1.93D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 2.98D-01 5.84D-02. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 1.35D-04 1.28D-03. 55 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 2.30D-08 2.13D-05. 6 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 1.57D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 6.85D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-15 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.354 -13.807 138.285 -7.485 -13.902 99.080 322.912 -31.205 280.773 -17.464 -58.024 169.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1442S Sun Jan 7 09:13:38 2018 -100.68626 -18.80975 -18.76242 -10.03192 -9.97207 -9.96299 -9.92750 -9.92559 -9.91712 -9.91706 -9.91676 -9.91308 -9.91241 -9.89042 -9.89014 -9.16495 -6.99086 -6.97704 -6.97678 -1.01044 -0.93270 -0.79334 -0.77431 -0.73916 -0.69847 -0.68425 -0.67284 -0.62002 -0.60630 -0.57063 -0.55798 -0.52128 -0.50652 -0.47932 -0.44363 -0.44023 -0.42876 -0.41237 -0.40023 -0.39759 -0.38665 -0.38286 -0.37927 -0.37359 -0.36914 -0.35953 -0.34501 -0.34355 -0.32212 -0.31624 -0.30506 -0.30240 -0.29480 -0.28827 -0.26731 -0.25204 -0.25042 -0.23612 -0.23330 -0.22883 -0.08777 -0.04591 -0.02851 0.00130 0.04888 0.08235 0.09161 0.09773 0.09901 0.09948 0.10566 0.10649 0.12738 0.14023 0.14323 0.15165 0.15486 0.15930 0.16189 0.16789 0.17988 0.18211 0.18844 0.19544 0.20152 0.20727 0.21285 0.21597 0.23944 0.24293 0.24941 0.25712 0.26422 0.27401 0.27896 0.28074 0.28774 0.29943 0.30549 0.31365 0.31998 0.32564 0.34418 0.35105 0.35613 0.36068 0.37762 0.38595 0.38868 0.39775 0.40526 0.40985 0.42590 0.43263 0.43494 0.44235 0.44595 0.47117 0.47396 0.50267 0.52334 0.52718 0.54182 0.57405 0.59849 0.61190 0.62687 0.63516 0.66177 0.68174 0.69740 0.71372 0.71672 0.74543 0.75010 0.77695 0.79885 0.83326 0.85325 0.87718 0.90151 0.90465 0.90950 0.92569 0.94542 0.95019 0.96994 0.99794 1.02537 1.04981 1.06470 1.08025 1.09107 1.10254 1.10844 1.12034 1.12394 1.12889 1.16770 1.20116 1.21151 1.22530 1.25694 1.28126 1.35989 1.38794 1.48473 1.68038 1.75879 5.90326 5.90966 5.92421 8.64120 22.29185 22.45224 22.47823 22.54476 22.57249 22.57843 22.60945 22.61730 22.66485 22.67717 22.73235 22.78154 41.51402 41.55524 217.51196 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 Cl O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.056549 -0.272164 -0.263203 -0.238264 0.561774 -0.688545 -0.689270 -0.454020 -0.387472 0.230783 -0.347654 -0.352944 0.182279 -0.248027 -0.569331 0.211497 0.212659 0.215287 0.229430 0.228832 0.215477 0.212358 0.238655 0.234712 0.267143 0.272299 0.237987 0.252191 0.264613 0.299465 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 Cl O O C C C C C C C C C C C C -0.056549 -0.272164 -0.263203 -0.026767 0.561774 -0.031169 -0.032603 -0.215365 -0.152761 0.230783 -0.080510 -0.080645 0.182279 0.242151 -0.005253 0.00000 7.42006750e-01 1.43252370e-01 3.79035760e-01 2.08354016e+02 -1.38070892e+01 1.38285134e+02 -7.48493051e+00 -1.39020216e+01 9.90801772e+01 -13.1216 -3.3496 -1.2594 -0.0015 -0.0007 0.0015 16.1621 29.6595 34.0413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4322 29.6408 34.0066 53.2141 86.1332 105.4775 131.9646 181.6520 200.6655 215.1414 232.4515 249.3940 257.8215 341.2420 353.0944 363.3729 405.9184 446.2678 470.6139 493.9295 539.0393 595.4146 612.3982 633.0756 687.9488 724.5649 766.5728 771.7077 832.7592 857.6558 865.3483 889.6827 919.2508 936.6751 954.5787 985.5866 988.0341 993.4646 1011.1663 1041.1802 1051.0884 1073.7604 1108.3086 1116.0799 1156.0949 1175.3466 1189.0464 1221.6738 1243.4837 1250.8633 1293.5812 1304.7123 1307.8055 1328.5427 1370.3041 1378.6986 1393.4589 1399.4222 1415.6863 1430.2949 1442.6509 1466.5275 1467.8076 1479.2844 1484.9997 1502.0623 1573.3280 1617.0554 1619.7641 2977.7712 2980.1375 2984.3060 3009.0232 3060.6523 3071.6473 3078.3299 3080.8716 3085.0814 3113.1486 3125.1189 3131.7693 3151.4013 3159.8061 3174.7097 3.8085 7.1491 3.9290 5.3368 5.2632 3.5344 4.2939 3.1736 2.3888 1.3117 2.0494 3.4443 1.7672 3.2413 3.6188 2.5930 2.8448 4.0862 3.8494 3.0962 2.9715 3.7602 4.3362 6.6529 3.9865 4.5532 4.1030 4.7896 2.7415 1.2918 1.6176 2.5837 1.1809 2.2134 1.4648 1.3854 2.2912 1.3824 2.8245 2.4536 1.5716 4.0070 2.5703 1.4867 1.7445 1.2886 1.1445 1.9374 1.1758 3.5884 1.5756 1.1743 1.3155 1.6323 1.2983 1.1937 2.8280 1.3714 2.8531 1.0992 1.0956 1.0444 1.0506 1.0500 1.1645 2.1153 7.2182 10.0176 6.2924 1.0349 1.0353 1.0844 1.0631 1.0591 1.1001 1.0993 1.1006 1.0999 1.1009 1.0891 1.0894 1.1083 1.0952 1.0950 0.0005 0.0037 0.0027 0.0089 0.0230 0.0232 0.0441 0.0617 0.0567 0.0358 0.0652 0.1262 0.0692 0.2224 0.2658 0.2017 0.2762 0.4795 0.5023 0.4451 0.5087 0.7854 0.9581 1.5710 1.1116 1.4084 1.4206 1.6805 1.1201 0.5598 0.7137 1.2049 0.5879 1.1442 0.7864 0.7929 1.3178 0.8039 1.7015 1.5671 1.0230 2.7219 1.8602 1.0911 1.3738 1.0488 0.9533 1.7037 1.0712 3.3080 1.5534 1.1777 1.3257 1.6975 1.4364 1.3369 3.2353 1.5824 3.3690 1.3249 1.3434 1.3234 1.3336 1.3537 1.5131 2.8118 10.5273 15.4335 9.7267 5.4065 5.4174 5.6904 5.6714 5.8453 6.1153 6.1374 6.1550 6.1676 6.2864 6.2671 6.2952 6.4848 6.4425 6.5026 0.7535 0.8407 0.7321 2.1255 0.7121 3.0603 3.0582 2.7643 0.6524 0.1803 1.3136 1.8105 0.5144 9.5709 6.4641 6.7155 0.0471 9.4557 3.7493 3.4642 10.3260 9.6943 15.0464 1.7224 37.3432 5.7930 4.6178 9.2144 5.9075 4.1891 35.4540 3.5764 4.3490 22.4233 0.0302 0.7855 15.6903 0.0984 65.7428 139.4410 36.6832 141.1183 0.8390 17.9091 1.3735 83.7624 37.2447 6.8313 11.4884 277.0526 5.5415 26.3423 0.5557 6.1662 6.2384 15.1129 1.5096 9.4563 16.6698 35.4035 20.6180 1.5540 5.0687 19.7572 12.5749 12.1408 24.6160 208.8603 83.0606 30.0210 34.8838 18.5539 25.6900 19.1332 0.0879 97.5956 23.8108 37.7207 4.7118 14.7018 16.0700 11.2556 6.2540 1.9901 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 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