Gaussian 09 GINC-KIMIK2065 CBGUSER 000075243 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:17,15,16,13,11,12,9,14,8,6,5,10,7,4,1,2,3/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s5;s5;s4s8;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13938.inp" -scrdir="/scratch/" chk=000075243.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075243 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 7 4 4 10 7 8 9 7 11 12 10 18 13 19 14 15 20 16 21 14 22 23 17 24 17 25 26 1.2401 1.2548 1.2548 1.4201 1.4942 1.3754 1.3754 1.4542 1.3949 1.3949 1.3949 1.0866 1.3947 1.0856 1.395 1.3948 1.0857 1.3949 1.0868 1.3949 1.0861 1.087 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 7 8 7 7 11 1 1 5 5 5 10 5 5 13 4 4 8 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 4 4 4 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 3 10 10 8 9 9 11 12 12 5 6 6 10 18 18 13 19 19 8 14 14 15 20 20 16 21 21 14 22 22 13 23 23 17 24 24 17 25 25 16 26 26 122.0354 118.9846 118.9801 118.5655 118.5533 122.8811 119.9996 120.005 119.9954 117.307 120.2751 122.4179 118.5566 119.6793 121.7641 118.5643 121.66 119.7757 120.0524 119.95 119.9976 120.0108 122.4462 117.543 119.9947 121.4599 118.5454 120.001 119.9732 120.0258 119.9994 122.044 117.9565 119.995 120.04 119.965 120.0007 120.0152 119.9841 120.0033 120.0047 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 7 7 12 12 7 7 11 11 5 5 18 18 5 5 19 19 4 4 8 8 6 6 20 20 6 6 21 21 9 9 22 22 11 11 24 24 12 12 25 25 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 8 14 8 14 1 6 1 6 10 18 10 18 13 19 13 19 1 5 1 5 15 20 15 20 16 21 16 21 4 14 4 14 14 22 14 22 13 23 13 23 17 24 17 24 17 25 17 25 10 23 10 23 16 26 16 26 15 26 15 26 179.9544 -0.0031 -0.0683 179.9742 90.0999 -89.9286 -89.9794 89.9921 179.9304 -0.0868 0.0133 179.9961 -179.9271 0.0764 -0.01 179.9935 -179.9755 0.0538 -0.0051 -179.9758 179.9872 -0.0148 0.0169 -179.9852 -179.9846 0.0225 -0.0142 179.9929 -179.9689 -0.0114 0.0486 -179.9939 0.0049 180.0 -179.9986 -0.0035 179.9644 -0.0258 0.0069 -179.9833 -0.0154 -179.9955 179.9865 0.0065 0.0101 179.9957 -179.9967 -0.0112 -0.0035 179.987 -179.9986 -0.0081 0.0114 -179.9882 179.9914 -0.0081 -0.0087 179.9908 -179.9942 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6497 LenP2D= 21942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.76D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.01319 0.01786 0.01896 0.01952 0.02028 0.02145 0.02149 0.02154 0.02156 0.02156 0.02157 0.02157 0.02158 0.02164 0.02190 0.02229 0.02255 0.02309 0.02430 0.02836 0.04556 0.09782 0.13243 0.15724 0.15825 0.15991 0.16000 0.16003 0.16013 0.16032 0.16064 0.20970 0.21954 0.21982 0.22063 0.23458 0.23521 0.24281 0.24747 0.25013 0.25067 0.25452 0.28239 0.30987 0.34750 0.34956 0.35176 0.35248 0.35265 0.35268 0.35275 0.35300 0.35341 0.36031 0.36630 0.39509 0.42291 0.42691 0.43189 0.43766 0.46119 0.46386 0.46492 0.46693 0.47025 0.48088 0.48677 0.51166 0.74620 0.80438 0.81903 RFO step: Lambda=-2.75889773D-07. 1 2 3 0.00134064 0.00000104 0.00000000 0.00000097 0.00000048 0.00000048 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 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 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 2.40185 2.43857 2.43935 2.81084 2.85447 2.67450 2.68720 2.83148 2.68748 2.68792 2.66451 2.06541 2.66431 2.06886 2.66641 2.66730 2.06921 2.66042 2.06917 2.66775 2.06802 2.06577 2.67201 2.06949 2.67712 2.06962 2.07040 2.16650 2.05803 2.05865 2.13888 2.05925 2.08270 2.14331 2.05756 2.08076 2.07178 2.10409 2.10730 2.07292 2.12955 2.08020 2.10880 2.06101 2.11331 2.07054 2.07398 2.13867 2.09833 2.09906 2.08520 2.10195 2.06571 2.11553 2.09932 2.09487 2.08898 2.06373 2.08670 2.13273 2.09661 2.09092 2.09565 2.09471 2.09374 2.09473 2.09373 2.09432 2.09512 -3.14035 -0.00056 0.00573 -3.13766 2.59717 -0.53893 -0.47030 2.67679 -3.07639 0.03050 -0.00988 3.09701 3.09208 -0.03786 0.02215 -3.10779 2.65222 -0.49497 -0.42910 2.70690 -3.09172 0.01271 -0.01118 3.09325 3.10765 -0.03042 0.02411 -3.11396 3.13277 -0.00696 0.02488 -3.11484 -0.01763 3.12971 3.11196 -0.02388 -3.12817 0.00641 0.01154 -3.13706 -0.00849 3.13055 -3.11322 0.02583 -0.01730 3.12753 3.12066 -0.01769 0.00085 -3.13354 3.13672 0.00233 0.01548 -3.13228 -3.12355 0.01187 -0.00260 -3.13802 3.13575 0.00033 -0.00016 0.00008 -0.00001 0.00003 0.00006 0.00010 -0.00002 0.00016 0.00004 -0.00005 0.00002 0.00000 0.00010 0.00000 0.00008 -0.00001 0.00000 0.00005 0.00002 -0.00004 0.00001 0.00002 0.00007 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00010 -0.00009 -0.00001 0.00000 -0.00003 0.00003 0.00006 -0.00007 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00003 -0.00017 -0.00004 0.00006 -0.00004 0.00011 0.00003 -0.00003 0.00007 0.00000 0.00008 -0.00001 0.00007 0.00003 0.00005 0.00006 0.00000 -0.00001 0.00001 0.00003 0.00008 0.00001 0.00002 0.00002 0.00003 0.00000 0.00003 -0.00003 0.00012 -0.00019 0.00007 -0.00004 0.00006 -0.00002 -0.00007 0.00003 0.00004 0.00005 -0.00015 0.00009 -0.00007 0.00007 -0.00001 0.00009 0.00009 -0.00019 0.00002 0.00008 -0.00010 0.00003 0.00011 -0.00015 -0.00002 0.00005 -0.00003 0.00015 0.00007 -0.00023 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00015 -0.00021 -0.00022 -0.00029 -0.00036 -0.00032 -0.00037 -0.00033 0.00010 -0.00018 0.00010 -0.00018 -0.00006 0.00021 -0.00007 0.00020 -0.00036 -0.00040 -0.00047 -0.00051 0.00014 0.00001 0.00026 0.00012 -0.00011 0.00007 -0.00021 -0.00003 -0.00014 -0.00008 0.00013 0.00020 0.00002 0.00006 -0.00026 -0.00022 0.00008 0.00016 0.00002 0.00010 -0.00015 -0.00009 -0.00002 0.00004 0.00005 0.00006 -0.00013 -0.00012 0.00001 -0.00007 -0.00003 -0.00012 -0.00001 0.00010 -0.00007 0.00004 0.00006 -0.00005 0.00005 -0.00006 -0.00027 0.00016 0.00005 0.00011 0.00016 0.00014 -0.00002 0.00031 0.00006 -0.00014 -0.00001 0.00003 0.00014 0.00000 0.00013 -0.00006 -0.00001 0.00008 0.00007 -0.00010 0.00001 0.00004 0.00009 0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00006 0.00008 0.00017 -0.00014 -0.00007 -0.00016 -0.00004 0.00018 0.00043 -0.00017 -0.00026 -0.00005 -0.00003 0.00008 0.00011 -0.00004 -0.00007 0.00003 -0.00011 0.00008 -0.00011 -0.00015 0.00028 -0.00008 -0.00002 0.00010 -0.00006 -0.00003 0.00008 -0.00002 -0.00026 0.00028 -0.00002 0.00013 -0.00010 -0.00005 0.00011 -0.00006 0.00008 -0.00007 -0.00001 -0.00198 -0.00191 -0.00196 -0.00189 0.00010 -0.00038 0.00065 0.00017 0.00029 0.00030 -0.00026 -0.00025 -0.00021 -0.00028 0.00031 0.00024 -0.00133 -0.00084 -0.00098 -0.00049 0.00012 0.00087 -0.00024 0.00050 0.00002 -0.00029 0.00038 0.00006 0.00000 -0.00007 -0.00001 -0.00009 -0.00001 -0.00024 0.00006 -0.00017 0.00029 0.00003 0.00036 0.00010 0.00007 0.00005 -0.00066 -0.00068 -0.00033 -0.00045 -0.00001 -0.00012 -0.00032 -0.00005 -0.00009 0.00018 -0.00002 -0.00017 0.00000 -0.00014 0.00016 0.00030 0.00027 0.00041 -0.00023 0.00014 0.00002 -0.00005 0.00012 0.00020 -0.00006 0.00042 0.00009 -0.00016 0.00006 0.00004 0.00022 -0.00001 0.00020 -0.00003 0.00004 0.00014 0.00007 -0.00011 0.00002 0.00007 0.00017 0.00003 0.00000 0.00002 0.00006 -0.00002 -0.00003 0.00006 0.00029 -0.00033 0.00001 -0.00020 0.00003 0.00016 0.00036 -0.00014 -0.00022 0.00000 -0.00018 0.00017 0.00004 0.00004 -0.00007 0.00012 -0.00002 -0.00010 -0.00009 -0.00007 0.00018 -0.00005 0.00010 -0.00005 -0.00008 0.00002 0.00006 0.00013 -0.00019 0.00006 -0.00003 0.00012 -0.00009 -0.00005 0.00010 -0.00004 0.00005 -0.00004 -0.00001 -0.00213 -0.00212 -0.00218 -0.00217 -0.00025 -0.00070 0.00028 -0.00017 0.00039 0.00013 -0.00016 -0.00042 -0.00027 -0.00007 0.00024 0.00043 -0.00170 -0.00124 -0.00145 -0.00100 0.00027 0.00088 0.00001 0.00062 -0.00009 -0.00022 0.00017 0.00003 -0.00014 -0.00015 0.00012 0.00011 0.00000 -0.00018 -0.00020 -0.00039 0.00038 0.00020 0.00039 0.00020 -0.00008 -0.00004 -0.00068 -0.00064 -0.00028 -0.00039 -0.00014 -0.00025 -0.00031 -0.00012 -0.00012 0.00007 -0.00004 -0.00007 -0.00007 -0.00010 0.00022 0.00025 0.00032 0.00035 2.40162 2.43870 2.43937 2.81079 2.85460 2.67470 2.68714 2.83190 2.68757 2.68775 2.66457 2.06545 2.66453 2.06885 2.66660 2.66726 2.06925 2.66057 2.06924 2.66764 2.06804 2.06584 2.67218 2.06952 2.67712 2.06965 2.07046 2.16648 2.05800 2.05870 2.13917 2.05893 2.08271 2.14311 2.05759 2.08092 2.07214 2.10396 2.10708 2.07292 2.12938 2.08037 2.10884 2.06105 2.11323 2.07066 2.07396 2.13857 2.09824 2.09899 2.08538 2.10190 2.06580 2.11548 2.09924 2.09490 2.08903 2.06386 2.08651 2.13279 2.09658 2.09104 2.09556 2.09466 2.09384 2.09468 2.09379 2.09427 2.09511 3.14071 -0.00268 0.00355 -3.13984 2.59691 -0.53963 -0.47002 2.67662 -3.07600 0.03062 -0.01004 3.09658 3.09181 -0.03793 0.02239 -3.10736 2.65052 -0.49622 -0.43055 2.70590 -3.09145 0.01359 -0.01117 3.09387 3.10756 -0.03064 0.02427 -3.11393 3.13263 -0.00710 0.02500 -3.11473 -0.01762 3.12953 3.11177 -0.02427 -3.12780 0.00660 0.01193 -3.13686 -0.00857 3.13051 -3.11389 0.02519 -0.01758 3.12715 3.12052 -0.01793 0.00054 -3.13366 3.13660 0.00240 0.01545 -3.13235 -3.12363 0.01177 -0.00239 -3.13778 3.13607 0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000034 0.008345 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.972496e-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 1 2 3 4 5 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 7 4 4 10 7 8 9 7 11 12 10 18 13 19 14 15 20 16 21 14 22 23 17 24 17 25 26 1.271 1.2904 1.2908 1.4874 1.5105 1.4153 1.422 1.4984 1.4222 1.4224 1.41 1.093 1.4099 1.0948 1.411 1.4115 1.095 1.4078 1.095 1.4117 1.0943 1.0932 1.414 1.0951 1.4167 1.0952 1.0956 -DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 7 7 8 7 7 11 1 1 5 5 5 10 5 5 13 4 4 8 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 4 4 4 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 3 10 10 8 9 9 11 12 12 5 6 6 10 18 18 13 19 19 8 14 14 15 20 20 16 21 21 14 22 22 13 23 23 17 24 24 17 25 25 16 26 26 124.1313 117.9164 117.9517 122.5488 117.9866 119.3302 122.8029 117.8896 119.2189 118.7041 120.5556 120.7396 118.7696 122.0143 119.1867 120.8256 118.0874 121.0836 118.633 118.8303 122.5367 120.2257 120.2674 119.473 120.4326 118.3564 121.2107 120.2823 120.0273 119.6895 118.2431 119.5591 122.1965 120.1267 119.8011 120.072 120.0182 119.9626 120.0189 119.9619 119.9956 120.0416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 7 7 12 12 7 7 11 11 5 5 18 18 5 5 19 19 4 4 8 8 6 6 20 20 6 6 21 21 9 9 22 22 11 11 24 24 12 12 25 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 8 14 8 14 1 6 1 6 10 18 10 18 13 19 13 19 1 5 1 5 15 20 15 20 16 21 16 21 4 14 4 14 14 22 14 22 13 23 13 23 17 24 17 24 17 25 17 25 10 23 10 23 16 26 16 26 15 26 15 180.0713 -0.0319 0.3284 -179.7748 148.8068 -30.8785 -26.9461 153.3687 -176.2641 1.7474 -0.566 177.4454 177.163 -2.1694 1.2692 -178.0633 151.9608 -28.3598 -24.5853 155.0941 -177.1427 0.7281 -0.6405 177.2303 178.0551 -1.743 1.3813 -178.4168 179.4943 -0.3985 1.4256 -178.4672 -1.0099 179.3194 178.3025 -1.3683 -179.2312 0.3672 0.6614 -179.7402 -0.4864 179.3676 -178.3741 1.4799 -0.9913 179.1944 178.8009 -1.0134 0.0488 -179.5384 179.7207 0.1335 0.8872 -179.4664 -178.9664 0.68 -0.1491 -179.7953 179.6651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,11,12,9,14,8,6,5,10,7,4,1,2,3/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s5;s5;s4s8;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.636404 0.000000 5.572524 2.195263 0.000000 5.519622 1.254767 1.254767 0.000000 2.338901 4.687389 4.102163 3.684730 0.000000 2.338928 6.848674 5.755616 5.728021 2.583975 0.000000 1.240058 6.017723 5.038957 4.906070 1.494205 1.454170 0.000000 3.174983 3.570354 2.728763 2.438490 1.375410 3.399378 2.467750 0.000000 3.173892 4.940711 4.941823 4.209829 1.375352 3.399648 2.467545 2.416055 0.000000 4.429349 2.306069 2.306016 1.420078 2.381514 4.655662 3.746743 1.394868 2.789752 0.000000 3.592232 6.613149 5.693459 5.591557 2.953118 1.394889 2.467531 3.569839 3.571379 4.588866 0.000000 2.780295 8.139290 6.868446 6.975444 3.849210 1.394926 2.467629 4.640026 4.639856 5.961331 2.415995 0.000000 4.428459 4.120980 4.721644 3.714017 2.381404 4.655713 3.746487 2.789797 1.394687 2.416103 4.589923 5.961043 0.000000 4.938103 2.726797 3.569569 2.437318 2.749783 5.170608 4.243987 2.416039 2.415879 1.394967 5.021885 6.522249 1.394917 0.000000 4.753638 7.739825 6.764039 6.750275 4.347774 2.416086 3.746606 4.889277 4.890813 5.856692 1.394814 2.789891 5.857826 6.285308 0.000000 4.174098 9.078541 7.778982 7.934608 4.999892 2.416031 3.746671 5.717637 5.717875 6.984347 2.789633 1.394941 6.984378 7.538319 2.416019 0.000000 4.985601 8.902063 7.733005 7.836534 5.200162 2.789777 4.243947 5.820486 5.821471 6.939862 2.415808 2.416117 6.940528 7.436932 1.394791 1.394941 0.000000 3.222106 3.942675 2.457327 2.695381 2.133631 3.408306 2.653579 1.086577 3.388530 2.173024 3.679920 4.471863 3.876002 3.412280 4.883472 5.504916 5.677013 0.000000 3.254360 6.003216 6.006019 5.295459 2.153515 3.442934 2.687587 3.401333 1.085637 3.875383 3.708430 4.507783 2.151187 3.398183 4.910659 5.539202 5.707870 4.282302 0.000000 3.959911 5.757190 5.092825 4.836495 2.613650 2.179324 2.726131 3.070702 3.073156 3.837314 1.085696 3.415688 3.839159 4.168891 2.127145 3.874614 3.382489 3.385754 3.407388 0.000000 2.507897 8.563698 7.228800 7.376833 4.200813 2.170077 2.709753 5.005897 5.005086 6.367218 3.410468 1.086764 6.366429 6.948239 3.876402 2.139099 3.390940 4.787914 4.823903 4.333325 0.000000 5.246761 4.779568 5.682101 4.589237 3.369103 5.460929 4.619192 3.875893 2.153670 3.400513 5.339900 6.722434 1.086096 2.154435 6.524748 7.697396 7.611830 4.962063 2.476429 4.584094 7.124592 0.000000 6.002163 2.459452 3.945760 2.698419 3.836284 6.231170 5.330431 3.414432 3.386711 2.176358 5.992079 7.593423 2.132843 1.086998 7.198023 8.577153 8.404889 4.333499 4.275422 5.070981 8.034137 2.448055 0.000000 5.709439 7.852001 7.029498 6.969933 4.970793 3.400550 4.619963 5.389308 5.391396 6.167336 2.154490 3.875982 6.169024 6.522397 1.086091 3.400011 2.153671 5.437028 5.459625 2.440660 4.962467 6.765465 7.331709 0.000000 4.836732 10.084181 8.698305 8.916618 5.962123 3.400308 4.619837 6.683376 6.683407 7.986516 3.875650 2.154280 7.986375 8.563991 3.400046 1.086017 2.153949 6.406232 6.440924 4.960566 2.457556 8.684877 9.614611 4.296605 0.000000 6.050838 9.800445 8.625154 8.761072 6.259390 3.875880 5.330050 6.839475 6.840612 7.917296 3.400099 3.400297 7.918116 8.404903 2.154104 2.154103 1.086103 6.668036 6.697686 4.272782 4.283762 8.549717 9.340181 2.480390 2.480608 0.000000 0.9673411 0.2462692 0.2344862 -9.98125 -9.94384 -9.94324 -9.94282 -9.94178 -9.93972 -9.93315 -9.93009 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-0.06582 -0.06918 0.08761 0.02915 -0.01755 -0.08345 -0.04425 -0.01880 0.02097 0.00676 -0.06742 -0.02000 -0.01353 -0.00005 0.00141 -0.00633 0.00204 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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 1.13251 0.85915 0.97712 0.85944 1.33274 1.00934 1.03609 0.43132 0.30639 0.23745 1.13267 0.85888 0.98573 0.92133 0.94761 1.26178 1.11036 0.21628 0.41472 0.34775 1.13268 0.85888 0.98622 0.91970 1.30795 1.03645 0.97517 0.41368 0.29098 0.27215 1.15952 0.83050 0.89795 0.58494 0.99391 1.00255 0.97611 0.13455 0.20259 0.19245 1.17426 0.81377 0.75974 0.37635 0.91503 0.88534 0.85330 -0.10519 -0.08215 0.02957 1.17429 0.81382 0.75919 0.39100 0.91491 0.84132 0.89324 -0.09267 0.08248 -0.09932 1.17451 0.81359 0.79050 0.38191 0.93528 0.76119 0.82086 0.08956 0.15260 0.11397 1.17430 0.81389 0.75261 0.56440 0.89767 0.89361 0.85868 0.12054 0.22031 0.22022 1.17435 0.81394 0.75694 0.54490 0.92379 0.87992 0.83214 0.14295 0.17792 0.14581 1.17428 0.81391 0.76944 0.30644 0.88136 0.84504 0.89831 -0.08110 -0.00191 0.01119 1.17436 0.81391 0.75606 0.55632 0.94312 0.80741 0.87852 0.15532 0.14607 0.11635 1.17436 0.81397 0.75577 0.54324 0.91095 0.81391 0.90043 0.05060 0.18768 0.20639 1.17437 0.81408 0.75688 0.51584 0.90059 0.87615 0.84958 -0.03052 0.13732 0.19143 1.17435 0.81401 0.75507 0.56750 0.94675 0.85435 0.83161 0.16814 0.11697 0.16120 1.17437 0.81409 0.75615 0.51159 0.91202 0.82258 0.89347 -0.02758 0.20163 0.18502 1.17438 0.81410 0.75608 0.52200 0.93808 0.81155 0.87663 0.13922 0.13299 0.06416 1.17441 0.81408 0.76062 0.52099 0.93211 0.80875 0.87330 0.09788 0.17907 0.06726 0.50909 0.18064 0.51734 0.21373 0.51874 0.22612 0.51367 0.20236 0.51782 0.23337 0.51022 0.19680 0.51936 0.24021 0.51927 0.23763 0.51936 0.23717 -4.5514 1.4349 -4.1616 6.3319 -99.3398 -100.0296 -97.2242 16.6714 -3.4527 -2.6831 -0.4752 -1.1651 1.6403 16.6714 -3.4527 -2.6831 -154.7213 16.5487 -9.4008 -11.7132 30.5996 -7.7097 3.1626 -6.1954 -28.0388 -7.5481 -4702.8125 -876.4365 -635.3879 294.1668 -60.6679 20.6447 -15.1593 5.8738 -10.2196 -983.0132 -842.3274 -245.6659 48.2454 -9.5751 40.1069 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,11,12,9,14,8,6,5,10,7,4,1,2,3/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s5;s5;s4s8;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.143813 0.000000 6.303297 2.280526 0.000000 6.086412 1.290436 1.290849 0.000000 2.396102 4.812863 4.184644 3.787429 0.000000 2.407660 6.676132 5.223128 5.439109 2.615428 0.000000 1.271002 6.186776 5.178907 5.057378 1.510522 1.498356 0.000000 3.640015 3.648539 2.769875 2.492102 1.415284 3.110141 2.566140 0.000000 2.845740 5.014071 5.013612 4.277848 1.422006 3.846010 2.513905 2.448833 0.000000 4.780151 2.382221 2.383005 1.487433 2.431460 4.504008 3.838979 1.409999 2.790488 0.000000 3.665159 6.329345 4.754434 5.105946 3.103248 1.422155 2.564454 3.150196 4.353725 4.406359 0.000000 2.858530 7.902613 6.291668 6.640067 3.853009 1.422384 2.502419 4.366093 5.013009 5.775694 2.453692 0.000000 4.231759 4.184370 4.805078 3.782167 2.462641 5.046875 3.822614 2.837961 1.409893 2.422616 5.332813 6.284796 0.000000 5.049235 2.773658 3.651861 2.495497 2.850520 5.330077 4.358521 2.473681 2.447050 1.411001 5.369669 6.622058 1.411712 0.000000 4.827555 7.290762 5.482370 6.069508 4.500956 2.456785 3.848554 4.404112 5.765061 5.603159 1.411472 2.827152 6.720133 6.665034 0.000000 4.248400 8.682090 6.847564 7.397064 5.043108 2.456377 3.805993 5.334639 6.275096 6.725587 2.829996 1.407835 7.493843 7.703452 2.450934 0.000000 5.064250 8.410911 6.490263 7.148449 5.306952 2.837111 4.333825 5.351688 6.592878 6.653627 2.448465 2.446321 7.682965 7.723949 1.413969 1.416668 0.000000 4.001154 3.960398 2.413687 2.679048 2.199474 2.855393 2.828887 1.092968 3.454585 2.164652 2.713517 3.976540 3.930011 3.448911 3.755417 4.740112 4.649734 0.000000 2.530901 6.089466 6.079348 5.372027 2.164860 4.089720 2.672103 3.429009 1.094795 3.884824 4.787612 5.089281 2.186367 3.445319 6.170246 6.406575 6.868257 4.349384 0.000000 3.996741 5.566662 4.216458 4.420610 2.811040 2.188904 2.803441 2.683305 3.927078 3.730429 1.094978 3.449793 4.703642 4.636812 2.170732 3.924552 3.436596 2.446295 4.497969 0.000000 2.541023 8.377637 6.893802 7.146431 4.107883 2.168303 2.668047 4.806483 5.102200 6.184299 3.436872 1.094955 6.426999 6.904581 3.921755 2.185981 3.447057 4.550751 5.019674 4.343669 0.000000 4.895173 4.845271 5.776516 4.664890 3.452282 5.985821 4.688089 3.932294 2.174759 3.418227 6.313015 7.185651 1.094347 2.172764 7.704973 8.431464 8.660535 5.024323 2.522868 5.671340 7.250795 0.000000 6.120129 2.426964 3.972169 2.690703 3.943220 6.396064 5.451420 3.451733 3.450836 2.169739 6.353373 7.693444 2.198287 1.093159 7.601515 8.745661 8.707261 4.329661 4.369616 5.558306 7.984146 2.536334 0.000000 5.783260 7.346514 5.548166 6.199347 5.164172 3.447636 4.734754 4.886061 6.377475 5.916074 2.174397 3.922198 7.187958 6.999434 1.095129 3.443939 2.179556 4.219479 6.859785 2.494609 5.016699 8.164683 7.848614 0.000000 4.913907 9.661128 7.782947 8.372214 5.987794 3.447987 4.674719 6.319034 7.182628 7.715104 3.925192 2.172918 8.437641 8.686385 3.443264 1.095198 2.181474 5.710466 7.236887 5.019722 2.522292 9.353635 9.734848 4.348974 0.000000 6.134066 9.226098 7.219827 7.980259 6.379764 3.932714 5.429306 6.344883 7.671219 7.603929 3.440499 3.438572 8.734389 8.718891 2.179133 2.182058 1.095610 5.577471 7.952826 4.339176 4.354937 9.718027 9.673869 2.510483 2.513074 0.000000 0.7967311 0.2845810 0.2220036 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6507 LenP2D= 21894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.17D-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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -779.735455826145 -779.162090400066 0.573365426079 -777.517066727752 1.645023672314 -779.929559854569 -2.412493126817 -780.034705206213 -0.105145351644 -779.994796091512 0.039909114701 -780.048722831961 -0.053926740450 -780.114527968170 -0.065805136209 -780.115006039465 -0.000478071295 -780.115405221340 -0.000399181875 -780.115417864707 -0.000012643368 -780.115423538265 -0.000005673558 -780.115439264734 -0.000015726469 -780.115425602790 0.000013661944 -780.115440787193 -0.000015184403 -780.115441294654 -0.000000507461 -780.115441565284 -0.000000270629 -780.115441601429 -0.000000036146 -780.115441609583 -0.000000008154 -780.115441610291 -0.000000000708 -780.115441610293 -0.000000000002 -780.115441610320 -0.000000000027 -780.115441610 22 7.777282496566e+02 -3.982289954702e+03 1.343586102699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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. -1.79064830e+00 5.64514841e-01 -1.63729144e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003212833 0.025421211 0.038464481 0.043875173 0.005494812 -0.026184821 -0.019740946 -0.031535556 0.035304660 0.003477964 -0.003105676 0.001424201 -0.032784841 -0.007649477 0.006425067 0.008834382 -0.002569711 -0.007775441 0.007007524 -0.000498493 -0.002425928 0.006784605 -0.017078336 0.010673550 0.005313172 0.018625773 -0.017898284 -0.016120446 0.018742071 -0.005892131 0.002533924 -0.009501590 -0.015429680 -0.016934840 0.002726512 0.011422218 0.003160798 0.006778569 -0.005633682 0.014322061 0.007329575 -0.013201219 0.001817760 -0.005966307 -0.009660261 -0.006654554 0.003148355 0.007566962 -0.009600142 -0.007251102 -0.006562905 0.002815223 -0.005138224 0.002503192 -0.005466334 0.003415123 -0.000423294 0.007589783 0.002373886 0.000333744 0.005014893 0.004249709 0.004126104 0.002397795 0.003477062 -0.003861498 0.005445767 -0.005126508 0.001468703 0.000662903 -0.003392971 -0.005195174 -0.005422684 0.000392338 0.003051240 -0.005116105 -0.003361045 -0.002619805 0.043875173 0.012775143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.139993619789 -780.140157485981 -0.000163866192 -780.140155625990 0.000001859991 -780.140158222692 -0.000002596701 -780.140281882557 -0.000123659865 -780.140271859833 0.000010022723 -780.140282302638 -0.000010442805 -780.140282549965 -0.000000247326 -780.140282677401 -0.000000127437 -780.140282680498 -0.000000003097 -780.140282680641 -0.000000000144 -780.140282680777 -0.000000000136 -780.140282680769 0.000000000008 -780.140282681 13 7.764614140246e+02 -3.953170672140e+03 1.329893401223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810352 -18.810275 -18.770629 -14.220927 -10.008360 -9.989464 -9.954456 -9.953751 -9.953290 -9.947225 -9.946903 -9.938138 -9.932997 -9.931524 -9.928552 -9.927434 -9.927064 -1.119770 -0.965153 -0.964547 -0.831818 -0.799788 -0.755719 -0.732202 -0.705761 -0.697027 -0.655403 -0.620047 -0.585870 -0.569511 -0.553620 -0.520585 -0.504074 -0.478700 -0.477117 -0.468434 -0.462605 -0.441913 -0.433591 -0.424606 -0.422306 -0.407604 -0.395395 -0.384295 -0.377352 -0.360250 -0.354766 -0.351416 -0.335709 -0.328929 -0.319447 -0.279560 -0.271875 -0.267587 -0.266505 -0.250754 -0.248680 -0.247874 -0.221119 -0.148531 -0.122183 -0.076089 -0.060318 -0.057221 -0.012583 0.045873 0.063937 0.083597 0.090013 0.100251 0.110633 0.115006 0.121400 0.124344 0.131709 0.135444 0.139419 0.150044 0.162096 0.178390 0.188155 0.198921 0.206954 0.209518 0.218447 0.225622 0.229888 0.248047 0.256447 0.262789 0.267083 0.276494 0.291638 0.300260 0.309090 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15.955650 15.955049 15.955060 2.498733 2.603261 2.816959 1.589249 1.512914 1.837722 1.638480 1.657056 1.623715 1.997665 1.662547 1.533110 1.473320 1.667140 2.037819 1.323553 1.683455 1.500036 1.727612 1.778183 1.626211 1.909590 1.344785 1.333758 1.278835 1.196766 1.856417 1.362825 1.262689 1.525830 1.412109 1.297928 1.512969 1.423010 2.273259 1.346902 1.629784 2.223371 1.405299 1.348348 2.341618 2.350045 2.415277 1.814854 1.444569 1.667945 1.491348 1.836536 2.764930 1.758429 1.219952 1.782737 1.980958 1.214094 1.186825 1.345627 1.561602 1.452160 1.442353 1.518089 1.519775 2.504525 1.689495 1.574419 1.211363 1.958213 1.446920 1.193702 1.625572 1.388215 1.538067 1.504507 1.916780 1.394787 1.262891 1.707203 1.776828 1.752923 1.855241 1.691432 1.490730 1.595713 1.813334 1.646178 1.696112 1.571986 1.735530 1.786736 1.349866 1.907001 1.716830 1.856521 2.096635 2.039703 2.201941 1.861603 2.043373 1.729510 1.980527 1.917926 2.211551 2.051106 2.047177 2.342255 2.034175 2.200201 2.511752 2.234473 2.110470 3.281234 2.117429 2.405157 2.839881 2.426545 1.853754 2.223515 2.481142 2.787309 2.632810 2.396347 2.743212 2.293466 2.400313 2.449848 2.243815 2.352399 2.538255 2.747981 2.868525 2.660330 2.778682 2.866660 2.843245 2.906339 2.862691 2.870824 3.027111 2.971906 3.092592 2.918793 2.910356 2.734644 2.551626 2.549000 2.674818 2.679720 2.713556 2.798070 3.896329 2.974677 2.959271 4.783501 5.167818 5.359626 57.412088 57.405600 57.414901 57.408277 57.405918 57.408217 57.402642 57.396270 57.390141 57.398836 57.392318 57.382523 57.381754 80.066816 105.851716 105.844168 105.838594 7.764614140246D+02 PT3121.500S 2017-06-10T12:22:32.000+02:00 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 O O O N C C C C C C C C C C C C C H H H H H H H H H -0.181545 -0.197107 -0.193858 0.024939 0.379987 0.321727 -0.033965 -0.516240 -0.392647 0.383037 -0.347442 -0.357308 -0.185737 -0.389925 -0.243325 -0.229195 -0.228485 0.310275 0.268924 0.255139 0.283968 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81035 -18.81028 -18.77063 -14.22093 -10.00836 -9.98946 -9.95446 -9.95375 -9.95329 -9.94722 -9.94690 -9.93814 -9.93300 -9.93152 -9.92855 -9.92743 -9.92706 -1.11977 -0.96515 -0.96455 -0.83182 -0.79979 -0.75572 -0.73220 -0.70576 -0.69703 -0.65540 -0.62005 -0.58587 -0.56951 -0.55362 -0.52059 -0.50407 -0.47870 -0.47712 -0.46843 -0.46260 -0.44191 -0.43359 -0.42461 -0.42231 -0.40760 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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 1.13256 0.85913 0.97652 0.87757 1.31546 1.07519 0.96713 0.42437 0.25347 0.33567 1.13277 0.85882 0.99190 0.93111 0.87786 1.36045 1.04632 0.18736 0.44790 0.36693 1.13277 0.85882 0.99205 0.93019 1.20090 1.05888 1.02505 0.36147 0.28626 0.35496 1.15967 0.83046 0.89493 0.64968 0.95524 0.99287 0.95864 0.08050 0.16297 0.29387 1.17437 0.81385 0.75422 0.46460 0.90306 0.91346 0.78510 -0.09986 -0.24940 0.20129 1.17436 0.81389 0.75280 0.45386 0.88563 0.86740 0.85402 -0.04357 -0.03598 -0.01844 1.17459 0.81368 0.78700 0.41126 0.91492 0.86064 0.70123 0.05732 0.07469 0.18824 1.17437 0.81386 0.75343 0.60482 0.91356 0.95022 0.75298 0.11555 0.20034 0.20933 1.17443 0.81397 0.75906 0.57955 0.92118 0.94461 0.72786 0.07613 0.17456 0.19710 1.17440 0.81393 0.76680 0.37148 0.91780 0.80596 0.84980 -0.16979 -0.09231 0.19510 1.17440 0.81397 0.75468 0.56600 0.90571 0.85366 0.84610 0.17694 0.09658 0.16841 1.17441 0.81400 0.75601 0.56205 0.86943 0.88644 0.84579 0.07627 0.15642 0.21288 1.17440 0.81411 0.75529 0.54099 0.91837 0.92672 0.76523 -0.00007 0.06769 0.23130 1.17440 0.81402 0.75785 0.57854 0.96123 0.90297 0.74190 0.16020 0.07266 0.19855 1.17441 0.81414 0.75567 0.52780 0.87816 0.87637 0.85198 0.01359 0.16456 0.17680 1.17441 0.81413 0.75534 0.53590 0.90177 0.86184 0.84239 0.15795 0.04438 0.14040 1.17445 0.81413 0.75950 0.53869 0.89169 0.87390 0.82590 0.11289 0.14017 0.09334 0.50520 0.17190 0.50905 0.20844 0.51556 0.22278 0.51078 0.21593 0.51323 0.24027 0.50595 0.20205 0.51480 0.24823 0.51490 0.24830 0.51491 0.24764 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 O O O N C C C C C C C C C C C C C H H H H H H H H H -0.217063 -0.201400 -0.201350 0.021158 0.339300 0.296044 0.016425 -0.488458 -0.368453 0.366839 -0.356437 -0.353690 -0.194027 -0.362308 -0.233485 -0.228509 -0.224667 0.322895 0.282508 0.261662 0.273292 0.246507 0.291994 0.236966 0.236808 0.237449 0.00000 -8.32715814e-01 4.45783674e-01 -6.52844260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1166 1.1331 -1.6594 2.9184 -94.3789 -103.5658 -95.4043 23.7511 -3.4400 -0.8495 3.4041 -5.7828 2.3787 23.7511 -3.4400 -0.8495 -59.9387 8.5442 45.1461 2.5533 18.5624 24.8173 9.8674 -7.5907 -10.9913 -11.8224 -4278.7462 -1507.4201 -310.0225 246.0416 -5.3141 76.2550 -44.5012 108.4169 -7.7236 -983.6829 -764.4378 -288.2733 -10.8221 46.7850 -36.8376 0 -780.1402827 8.091E-9 6.69E-5 2.5308565,-4.299381,1.7685245,17.658325,-2.5575748,-0.6315723 C01 [X(C13H9N1O3)] -0.8327158 0.4457837 -0.6528443 @ -0.000010980 -0.000155285 -0.000079628 0.000075041 -0.000004488 -0.000037673 0.000018808 0.000007469 0.000016645 -0.000068906 -0.000019391 0.000020963 -0.000023206 -0.000024466 -0.000067138 -0.000174406 -0.000110596 0.000021289 0.000079549 0.000340624 0.000163549 0.000074670 -0.000069344 -0.000025501 -0.000140058 -0.000014790 0.000023805 -0.000016582 -0.000048123 0.000031063 -0.000017041 -0.000010245 -0.000081924 0.000104637 0.000035452 -0.000040107 0.000128820 -0.000021287 0.000010336 -0.000022069 0.000132736 -0.000011599 0.000077079 0.000012262 -0.000028757 -0.000041376 -0.000029103 0.000000870 -0.000032384 0.000008202 0.000039344 -0.000010719 0.000008418 0.000017403 0.000007608 0.000003936 0.000016056 0.000013308 -0.000002781 0.000014226 -0.000009578 0.000010060 0.000017880 -0.000003171 0.000013054 -0.000000726 0.000016772 -0.000017247 0.000000259 -0.000009879 -0.000009211 -0.000010493 -0.000003416 -0.000023356 0.000005580 -0.000012522 -0.000012498 -0.000015724 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,11,12,9,14,8,6,5,10,7,4,1,2,3/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s5;s5;s4s8;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000075243 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,15,16,13,11,12,9,14,8,6,5,10,7,4,1,2,3/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s5;s5;s4s8;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29922.inp" -scrdir="/scratch/" chk=000075243-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 000075243 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000352 0.000071 0.031377 0.007303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.737524e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.6756069760 188 444 188 59 59 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 26 26 26 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,11,12,9,14,8,6,5,10,7,4,1,2,3/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s5;s5;s4s8;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.143812 0.000000 6.303297 2.280526 0.000000 6.086411 1.290436 1.290849 0.000000 2.396101 4.812863 4.184644 3.787428 0.000000 2.407660 6.676132 5.223128 5.439108 2.615427 0.000000 1.271002 6.186776 5.178907 5.057378 1.510522 1.498356 0.000000 3.640014 3.648539 2.769876 2.492102 1.415284 3.110141 2.566140 0.000000 2.845739 5.014070 5.013612 4.277848 1.422006 3.846010 2.513904 2.448833 0.000000 4.780150 2.382221 2.383005 1.487433 2.431459 4.504007 3.838979 1.409999 2.790487 0.000000 3.665159 6.329346 4.754435 5.105945 3.103248 1.422155 2.564454 3.150196 4.353724 4.406359 0.000000 2.858530 7.902613 6.291669 6.640067 3.853009 1.422385 2.502420 4.366093 5.013009 5.775694 2.453691 0.000000 4.231758 4.184369 4.805078 3.782167 2.462641 5.046874 3.822613 2.837960 1.409892 2.422615 5.332812 6.284795 0.000000 5.049235 2.773658 3.651862 2.495497 2.850520 5.330077 4.358521 2.473681 2.447050 1.411002 5.369669 6.622059 1.411712 0.000000 4.827554 7.290763 5.482371 6.069508 4.500956 2.456785 3.848555 4.404113 5.765061 5.603159 1.411473 2.827152 6.720132 6.665035 0.000000 4.248400 8.682090 6.847565 7.397064 5.043107 2.456377 3.805993 5.334639 6.275095 6.725587 2.829996 1.407834 7.493842 7.703452 2.450934 0.000000 5.064251 8.410911 6.490264 7.148449 5.306952 2.837112 4.333825 5.351688 6.592879 6.653627 2.448465 2.446321 7.682964 7.723950 1.413969 1.416670 0.000000 4.001154 3.960398 2.413687 2.679047 2.199474 2.855393 2.828888 1.092968 3.454585 2.164651 2.713517 3.976540 3.930010 3.448912 3.755417 4.740112 4.649734 0.000000 2.530900 6.089466 6.079348 5.372027 2.164861 4.089721 2.672103 3.429010 1.094796 3.884823 4.787613 5.089282 2.186367 3.445319 6.170246 6.406575 6.868258 4.349385 0.000000 3.996740 5.566662 4.216458 4.420610 2.811039 2.188903 2.803441 2.683305 3.927078 3.730428 1.094978 3.449793 4.703642 4.636812 2.170732 3.924552 3.436596 2.446294 4.497969 0.000000 2.541024 8.377637 6.893802 7.146431 4.107883 2.168303 2.668047 4.806483 5.102200 6.184299 3.436872 1.094955 6.426999 6.904582 3.921755 2.185981 3.447057 4.550752 5.019674 4.343669 0.000000 4.895173 4.845271 5.776516 4.664890 3.452283 5.985821 4.688089 3.932294 2.174760 3.418227 6.313016 7.185652 1.094348 2.172764 7.704974 8.431464 8.660536 5.024324 2.522868 5.671340 7.250796 0.000000 6.120128 2.426964 3.972169 2.690704 3.943220 6.396064 5.451420 3.451732 3.450836 2.169739 6.353373 7.693444 2.198287 1.093158 7.601515 8.745660 8.707261 4.329661 4.369616 5.558306 7.984146 2.536334 0.000000 5.783259 7.346514 5.548166 6.199347 5.164172 3.447637 4.734755 4.886062 6.377475 5.916074 2.174397 3.922198 7.187957 6.999435 1.095129 3.443940 2.179556 4.219479 6.859786 2.494609 5.016700 8.164684 7.848614 0.000000 4.913907 9.661127 7.782947 8.372213 5.987793 3.447987 4.674719 6.319034 7.182627 7.715103 3.925192 2.172918 8.437640 8.686385 3.443264 1.095198 2.181474 5.710466 7.236887 5.019722 2.522291 9.353635 9.734848 4.348974 0.000000 6.134066 9.226098 7.219828 7.980259 6.379763 3.932714 5.429306 6.344883 7.671218 7.603929 3.440499 3.438572 8.734388 8.718891 2.179133 2.182059 1.095610 5.577471 7.952827 4.339176 4.354937 9.718028 9.673868 2.510482 2.513075 0.000000 C13H9NO3 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,11,12,9,14,8,6,5,10,7,4,1,2,3/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s5;s5;s4s8;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7967312 0.2845810 0.2220036 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= 7260 NPrTT= 38059 LenC2= 6507 LenP2D= 21894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.17D-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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -779.752559274407 -779.069920610149 0.682638664257 -777.584891016864 1.485029593285 -779.925091164305 -2.340200147441 -780.078757802926 -0.153666638621 -780.034267064595 0.044490738331 -780.055536461971 -0.021269397376 -780.138675326710 -0.083138864739 -780.139900512098 -0.001225185388 -780.140159758436 -0.000259246338 -780.140188103566 -0.000028345130 -780.140218376391 -0.000030272826 -780.140223133086 -0.000004756694 -780.140268909109 -0.000045776024 -780.140268804678 0.000000104431 -780.140268979649 -0.000000174971 -780.140269063203 -0.000000083554 -780.140269216776 -0.000000153573 -780.140269231385 -0.000000014609 -780.140269231920 -0.000000000534 -780.140269231933 -0.000000000014 -780.140269231957 -0.000000000024 -780.140269232 22 7.764615024053e+02 -3.953170733615e+03 1.329893355002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207689. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.40D-15 1.23D-09 XBig12= 5.77D+02 1.25D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.40D-15 1.23D-09 XBig12= 7.93D+02 1.05D+01. 78 vectors produced by pass 2 Test12= 9.40D-15 1.23D-09 XBig12= 1.47D+00 1.33D-01. 78 vectors produced by pass 3 Test12= 9.40D-15 1.23D-09 XBig12= 1.43D-03 3.61D-03. 67 vectors produced by pass 4 Test12= 9.40D-15 1.23D-09 XBig12= 2.65D-07 5.29D-05. 18 vectors produced by pass 5 Test12= 9.40D-15 1.23D-09 XBig12= 2.56D-11 6.83D-07. 3 vectors produced by pass 6 Test12= 9.40D-15 1.23D-09 XBig12= 7.53D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.157 -13.767 173.878 -17.957 -4.965 84.039 448.913 -29.912 413.353 -62.552 -17.573 157.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1443.500S 2017-06-10T12:28:43.000+02:00 -18.81035 -18.81028 -18.77063 -14.22093 -10.00837 -9.98947 -9.95446 -9.95375 -9.95329 -9.94723 -9.94690 -9.93814 -9.93299 -9.93152 -9.92855 -9.92743 -9.92706 -1.11977 -0.96515 -0.96455 -0.83181 -0.79978 -0.75572 -0.73220 -0.70576 -0.69703 -0.65540 -0.62005 -0.58587 -0.56951 -0.55362 -0.52058 -0.50407 -0.47870 -0.47712 -0.46843 -0.46260 -0.44191 -0.43359 -0.42461 -0.42231 -0.40761 -0.39540 -0.38430 -0.37736 -0.36025 -0.35477 -0.35142 -0.33571 -0.32893 -0.31945 -0.27956 -0.27188 -0.26759 -0.26651 -0.25075 -0.24868 -0.24787 -0.22112 -0.14853 -0.12219 -0.07609 -0.06032 -0.05723 -0.01258 0.04588 0.06394 0.08361 0.09001 0.10025 0.11063 0.11501 0.12140 0.12434 0.13170 0.13545 0.13941 0.15004 0.16209 0.17839 0.18814 0.19894 0.20695 0.20951 0.21844 0.22562 0.22987 0.24803 0.25642 0.26279 0.26706 0.27647 0.29163 0.30026 0.30908 0.31369 0.31729 0.31898 0.33079 0.33778 0.34369 0.34933 0.35238 0.36277 0.36928 0.37173 0.37221 0.38103 0.38275 0.39181 0.39780 0.41444 0.42064 0.42766 0.44276 0.44991 0.46346 0.46415 0.48343 0.50520 0.50644 0.52327 0.52880 0.53245 0.54807 0.57032 0.58485 0.59328 0.60057 0.60620 0.61902 0.63111 0.64610 0.65296 0.66900 0.67496 0.68395 0.71627 0.73004 0.76433 0.77837 0.80872 0.82213 0.84729 0.87820 0.89235 0.90222 0.91159 0.92806 0.93336 0.95484 0.96343 0.97991 1.01710 1.02514 1.07118 1.08378 1.10761 1.11068 1.14990 1.16289 1.23971 1.24738 1.30246 1.32206 1.36449 1.43934 1.47183 1.54022 1.64594 1.73567 22.22680 22.38965 22.49397 22.51774 22.53328 22.54854 22.58717 22.62165 22.65193 22.66411 22.66843 22.74229 22.75494 31.33362 41.43882 41.52796 41.54492 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 O O O N C C C C C C C C C C C C C H H H H H H H H H -0.217050 -0.201409 -0.201351 0.021180 0.339206 0.295907 0.016466 -0.488257 -0.368469 0.366758 -0.356390 -0.353642 -0.193984 -0.362290 -0.233486 -0.228520 -0.224667 0.322885 0.282509 0.261659 0.273280 0.246489 0.291965 0.236957 0.236812 0.237442 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 O O O N C C C C C C C C C C C C C -0.217050 -0.201409 -0.201351 0.021180 0.339206 0.295907 0.016466 -0.165371 -0.085961 0.366758 -0.094731 -0.080362 0.052504 -0.070325 0.003471 0.008292 0.012775 0.00000 7.79835817e-01 4.39459690e-01 7.19234435e-01 2.24156531e+02 -1.37672004e+01 1.73877737e+02 -1.79567422e+01 -4.96501057e+00 8.40388690e+01 -4.9071 -2.8365 0.0005 0.0006 0.0009 5.6032 37.8757 49.6070 53.9084 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.8455 49.6055 53.9081 73.1964 128.4013 159.6732 180.8587 218.4531 260.8214 296.3264 340.8587 391.7025 403.9177 424.6162 434.0212 455.7917 508.2438 568.1089 614.0337 633.6526 653.5828 668.2821 696.3971 699.7296 719.8463 732.0324 798.0456 820.4511 835.5084 862.4517 930.6715 950.1071 958.0817 967.3806 988.4136 989.5662 992.9946 1007.8730 1009.0465 1027.2287 1086.4790 1087.0583 1088.3776 1156.0816 1175.4387 1176.4623 1190.8869 1215.0559 1272.6795 1299.4811 1319.6741 1372.8340 1385.2628 1393.5696 1428.6547 1434.6486 1468.3563 1479.5068 1539.1779 1581.0415 1589.0896 1607.8200 1612.3348 3132.7785 3141.2700 3151.7139 3152.3648 3161.2823 3169.5265 3172.1069 3179.3909 3187.2158 7.7200 5.7122 7.1487 5.5895 6.5925 6.6388 5.0789 5.0464 6.5448 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