Gaussian 09 GINC-KIMIK2023 CBGUSER 000237249 EM64L-G09RevD.01 10-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 239.5902999999999 0 1 AuxInfo=1/0/N:13,10,15,16,12,9,8,11,14,7,6,5,17,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s5;s2;s5;s6;s8;s7;s7;s9s10;s1s11;s12;s14s15;s3s4s6;s8;s9;s10;s11;s12;s13;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28143.inp" -scrdir="/scratch/" chk=000237249.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 000237249 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 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 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 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 14 5 7 17 26 17 6 8 9 17 11 12 10 18 13 19 13 20 14 21 15 22 23 16 16 24 25 1.7257 1.3814 1.3987 1.3888 0.9935 1.2073 1.4125 1.4034 1.4086 1.4703 1.3984 1.4034 1.3931 1.089 1.3924 1.0962 1.403 1.0922 1.3965 1.0889 1.3952 1.09 1.0888 1.396 1.4016 1.0915 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 17 2 2 6 5 5 9 2 2 11 5 5 10 6 6 13 8 8 13 7 7 14 7 7 15 9 9 10 1 1 11 12 12 16 14 14 15 3 3 4 2 3 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 7 26 6 8 8 9 17 17 11 12 12 10 18 18 13 19 19 13 20 20 14 21 21 15 22 22 10 23 23 11 16 16 16 24 24 15 25 25 4 6 6 120.7747 111.827 114.309 123.8399 121.7389 117.9783 121.1632 120.8579 123.2667 113.6009 122.8998 118.7461 120.6698 120.5738 120.7574 118.6589 120.5836 120.6722 119.6022 119.7253 116.6765 121.8276 121.4805 118.2767 119.7837 121.9318 120.1048 120.0172 119.8778 118.4987 118.9535 122.5477 120.7269 119.6779 119.595 118.8678 120.6145 120.5169 118.3893 110.4058 131.2045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 26 26 2 2 8 8 2 2 6 6 5 5 17 17 5 5 9 9 2 2 12 12 2 2 11 11 5 5 18 18 6 6 19 19 8 8 20 20 7 7 21 21 7 7 22 22 1 1 11 11 12 12 24 24 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 7 7 17 17 6 6 6 6 8 8 8 8 9 9 9 9 17 17 17 17 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 8 11 12 4 6 9 17 9 17 10 18 10 18 13 19 13 19 3 4 3 4 14 21 14 21 15 22 15 22 13 20 13 20 10 23 10 23 9 23 9 23 1 16 1 16 16 24 16 24 15 25 15 25 14 25 14 25 158.3356 -25.4667 -40.5854 144.8175 -0.1412 -179.9322 176.7039 -3.021 0.4173 -179.3077 -176.3592 2.4824 -0.4341 178.4074 -0.0069 179.8324 179.7189 -0.4417 -172.019 8.2254 8.264 -171.4916 -174.6144 3.9807 -0.5128 178.0822 174.7127 -4.2997 0.0931 -178.9193 0.039 179.8233 -178.8037 0.9806 -0.3765 179.8005 179.7873 -0.0358 0.3619 -179.8148 -179.4221 0.4012 -179.7205 0.3326 1.6792 -178.2677 0.529 -179.6592 179.519 -0.6692 -179.6892 -0.0292 0.2574 179.9174 -0.7 179.6396 179.488 -0.1723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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= 7750 NPrTT= 39723 LenC2= 6871 LenP2D= 22815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.02D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00240 0.01708 0.01838 0.01936 0.02024 0.02041 0.02069 0.02073 0.02088 0.02095 0.02103 0.02108 0.02113 0.02117 0.02120 0.02124 0.02134 0.02139 0.02146 0.02216 0.03006 0.05973 0.14030 0.15098 0.15978 0.16000 0.16002 0.16004 0.16038 0.16046 0.16270 0.18588 0.21661 0.22012 0.22376 0.22825 0.23607 0.24044 0.24924 0.25007 0.25465 0.26942 0.29484 0.33072 0.34017 0.34563 0.34644 0.34821 0.34905 0.34947 0.34972 0.35298 0.37212 0.39370 0.41732 0.41919 0.42334 0.43269 0.44434 0.45533 0.45740 0.46017 0.46104 0.46388 0.46508 0.47934 0.48764 0.49020 0.51241 0.53485 0.92661 RFO step: Lambda=-2.35803745D-08. 1 2 3 0.00191303 0.00000392 0.00000000 0.00000076 0.00000004 0.00000004 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 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 3.45138 2.65930 2.66767 2.67205 1.87973 2.36461 2.69292 2.67378 2.68847 2.81547 2.67412 2.66934 2.66256 2.06779 2.65925 2.06497 2.67558 2.06981 2.65813 2.06505 2.66460 2.06565 2.06804 2.66012 2.67543 2.06884 2.06524 2.12788 1.88431 2.06195 2.10829 2.10679 2.06460 2.12494 2.09299 2.14230 2.01963 2.11906 2.09209 2.08575 2.10509 2.11522 2.05983 2.10809 2.09929 2.08440 2.09936 2.05286 2.12006 2.11007 2.07802 2.07842 2.12670 2.08811 2.09550 2.09957 2.06233 2.07641 2.14441 2.11352 2.08789 2.08177 2.05840 2.10777 2.11700 2.10782 1.93877 2.23625 2.44614 -0.81365 -0.49025 2.72178 -0.00886 3.10658 3.00411 -0.17645 -0.01939 3.08323 -3.01903 0.09825 0.00132 3.11860 0.02435 -3.12686 -3.07901 0.05296 2.89885 -0.27131 -0.28233 2.83070 -3.08178 0.03897 -0.01456 3.10619 3.08225 -0.04875 0.01008 -3.12092 0.01247 3.13706 -3.10453 0.02006 -0.01109 3.13309 3.14039 0.00138 -0.00767 3.13133 -3.13211 0.00689 3.14062 0.00717 0.01975 -3.11371 0.00224 -3.14088 3.13293 -0.01019 -3.12886 0.00695 0.00453 3.14035 -0.00932 3.13808 3.13379 -0.00199 0.00000 0.00007 0.00002 0.00000 0.00000 -0.00007 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00016 0.00000 0.00001 -0.00002 -0.00011 -0.00014 0.00001 0.00007 0.00001 0.00004 -0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00007 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00011 0.00011 0.00002 -0.00016 0.00012 -0.00001 -0.00011 0.00012 0.00006 -0.00005 0.00000 -0.00008 -0.00008 0.00016 -0.00008 0.00000 0.00007 -0.00002 0.00012 -0.00010 -0.00004 0.00000 0.00004 0.00001 0.00005 -0.00006 0.00007 0.00004 -0.00011 0.00002 -0.00007 0.00005 -0.00001 -0.00006 0.00006 -0.00002 -0.00003 0.00005 0.00016 -0.00007 -0.00009 -0.00270 -0.00295 0.00237 0.00199 0.00000 -0.00017 -0.00045 -0.00058 -0.00019 -0.00031 0.00032 0.00033 0.00007 0.00007 0.00017 0.00013 0.00029 0.00026 -0.00154 -0.00173 -0.00167 -0.00185 -0.00033 -0.00033 0.00007 0.00007 0.00032 0.00029 -0.00006 -0.00008 0.00009 0.00003 0.00009 0.00003 -0.00002 -0.00004 0.00002 0.00000 -0.00011 -0.00009 -0.00006 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00010 0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00004 -0.00006 0.00010 -0.00001 0.00000 0.00003 0.00000 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00012 0.00000 0.00007 -0.00006 -0.00001 0.00005 0.00000 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00065 -0.00061 0.00021 0.00007 -0.00001 0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00006 -0.00004 -0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00013 -0.00011 -0.00015 -0.00013 -0.00011 -0.00012 0.00004 0.00003 0.00011 0.00010 -0.00004 -0.00004 0.00003 -0.00002 0.00001 -0.00004 0.00006 0.00002 0.00003 -0.00001 -0.00006 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00004 -0.00005 0.00003 -0.00008 0.00000 0.00009 0.00001 0.00002 -0.00006 0.00002 0.00025 0.00002 -0.00002 0.00000 -0.00012 -0.00014 -0.00003 0.00000 0.00011 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00023 0.00011 0.00009 -0.00022 0.00011 0.00003 -0.00012 0.00008 0.00005 -0.00003 0.00000 -0.00009 -0.00006 0.00016 -0.00012 0.00006 0.00006 -0.00001 0.00011 -0.00010 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00005 0.00008 0.00004 -0.00012 0.00005 -0.00005 0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00004 0.00005 0.00015 -0.00006 -0.00009 -0.00336 -0.00356 0.00258 0.00206 -0.00001 -0.00016 -0.00041 -0.00055 -0.00018 -0.00032 0.00027 0.00029 0.00006 0.00008 0.00013 0.00013 0.00027 0.00027 -0.00167 -0.00184 -0.00182 -0.00198 -0.00044 -0.00045 0.00011 0.00010 0.00042 0.00039 -0.00009 -0.00012 0.00012 0.00001 0.00010 -0.00001 0.00004 -0.00002 0.00005 -0.00001 -0.00017 -0.00011 -0.00006 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00007 -0.00009 -0.00001 -0.00010 -0.00002 0.00012 0.00004 0.00005 -0.00003 3.45140 2.65955 2.66769 2.67203 1.87974 2.36449 2.69278 2.67375 2.68848 2.81558 2.67416 2.66931 2.66256 2.06779 2.65926 2.06497 2.67561 2.06981 2.65811 2.06505 2.66462 2.06565 2.06804 2.66014 2.67540 2.06884 2.06524 2.12766 1.88442 2.06203 2.10808 2.10690 2.06463 2.12482 2.09307 2.14235 2.01960 2.11906 2.09200 2.08568 2.10525 2.11510 2.05989 2.10815 2.09928 2.08451 2.09927 2.05286 2.12003 2.11010 2.07801 2.07848 2.12665 2.08819 2.09555 2.09945 2.06238 2.07636 2.14442 2.11354 2.08784 2.08181 2.05839 2.10773 2.11705 2.10797 1.93871 2.23616 2.44278 -0.81721 -0.48767 2.72384 -0.00887 3.10642 3.00370 -0.17700 -0.01957 3.08291 -3.01876 0.09854 0.00138 3.11868 0.02448 -3.12673 -3.07874 0.05323 2.89718 -0.27315 -0.28415 2.82871 -3.08222 0.03852 -0.01445 3.10629 3.08267 -0.04836 0.00998 -3.12104 0.01259 3.13707 -3.10443 0.02005 -0.01104 3.13307 3.14043 0.00136 -0.00784 3.13122 -3.13218 0.00689 3.14060 0.00715 0.01974 -3.11371 0.00221 -3.14085 3.13294 -0.01012 -3.12895 0.00694 0.00443 3.14033 -0.00921 3.13811 3.13385 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.005475 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.297543e-08 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 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 14 5 7 17 26 17 6 8 9 17 11 12 10 18 13 19 13 20 14 21 15 22 23 16 16 24 25 1.8264 1.4072 1.4117 1.414 0.9947 1.2513 1.425 1.4149 1.4227 1.4899 1.4151 1.4126 1.409 1.0942 1.4072 1.0927 1.4159 1.0953 1.4066 1.0928 1.41 1.0931 1.0944 1.4077 1.4158 1.0948 1.0929 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 17 2 2 6 5 5 9 2 2 11 5 5 10 6 6 13 8 8 13 7 7 14 7 7 15 9 9 10 1 1 11 12 12 16 14 14 15 3 3 4 2 3 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 7 26 6 8 8 9 17 17 11 12 12 10 18 18 13 19 19 13 20 20 14 21 21 15 22 22 10 23 23 11 16 16 16 24 24 15 25 25 4 6 6 121.9187 107.9633 118.1408 120.7964 120.71 118.2929 121.7501 119.9194 122.7446 115.7162 121.4129 119.8679 119.5046 120.6126 121.1931 118.0197 120.7849 120.2807 119.4275 120.2846 117.6204 121.4703 120.8983 119.0616 119.0848 121.8507 119.6399 120.0636 120.2963 118.163 118.9697 122.8656 121.096 119.6273 119.2767 117.9376 120.7662 121.2953 120.7691 111.0832 128.1277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 5 5 26 26 2 2 8 8 2 2 6 6 5 5 17 17 5 5 9 9 2 2 12 12 2 2 11 11 5 5 18 18 6 6 19 19 8 8 20 20 7 7 21 21 7 7 22 22 1 1 11 11 12 12 24 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 7 7 17 17 6 6 6 6 8 8 8 8 9 9 9 9 17 17 17 17 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 8 11 12 4 6 9 17 9 17 10 18 10 18 13 19 13 19 3 4 3 4 14 21 14 21 15 22 15 22 13 20 13 20 10 23 10 23 9 23 9 23 1 16 1 16 16 24 16 24 15 25 15 25 14 25 14 140.1533 -46.619 -28.0895 155.9465 -0.5075 177.994 172.1227 -10.1099 -1.111 176.6563 -172.9775 5.6292 0.0758 178.6825 1.3951 -179.1559 -176.4144 3.0346 166.0921 -15.5447 -16.1762 162.1871 -176.5731 2.2327 -0.8342 177.9716 176.5999 -2.7932 0.5774 -178.8157 0.7147 179.7404 -177.8763 1.1494 -0.6353 179.5127 179.9309 0.0789 -0.4396 179.4121 -179.4569 0.3947 179.9443 0.4106 1.1313 -178.4024 0.1282 -179.9593 179.5038 -0.5838 -179.2706 0.3984 0.2595 179.9286 -0.5341 179.7986 179.5531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.5902999999999 AuxInfo=1/0/N:13,10,15,16,12,9,8,11,14,7,6,5,17,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s5;s2;s5;s6;s8;s7;s7;s9s10;s1s11;s12;s14s15;s3s4s6;s8;s9;s10;s11;s12;s13;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.148552 0.000000 8.536625 4.110816 0.000000 7.335229 2.646496 2.231752 0.000000 5.535598 1.381391 3.671947 3.015289 0.000000 6.715470 2.347343 2.348281 2.440861 1.412540 0.000000 3.970053 1.398703 5.431430 3.844428 2.416989 3.626482 0.000000 5.252246 2.456975 4.802602 4.413146 1.403352 2.459721 2.925670 0.000000 7.501049 3.638578 2.684662 3.658937 2.417877 1.408556 4.812131 2.812044 0.000000 6.237661 3.699414 4.948207 5.160591 2.406334 2.816472 4.305482 1.393069 2.422159 0.000000 2.688505 2.461274 6.092313 4.788074 2.986612 4.211850 1.398437 3.078575 5.196341 4.333060 0.000000 4.514252 2.344708 6.290695 4.397535 3.559829 4.683914 1.403393 4.077257 5.935145 5.464348 2.461128 0.000000 7.295219 4.160821 4.074749 4.861666 2.783779 2.434922 5.084400 2.429612 1.392408 1.402978 5.247598 6.259625 0.000000 1.725702 3.691824 7.432607 5.980108 4.348617 5.600378 2.378952 4.305066 6.582190 5.529004 1.396510 2.788576 6.554169 0.000000 3.993816 3.629831 7.596688 5.684277 4.763282 5.963922 2.402308 5.065136 7.174916 6.446382 2.824443 1.395163 7.381183 2.408855 0.000000 2.694294 4.168171 8.111896 6.382263 5.094350 6.361543 2.776344 5.169833 7.465437 6.484163 2.448805 2.430912 7.519671 1.395975 1.401624 0.000000 7.392821 2.742835 1.388816 1.207276 2.511252 1.470273 4.076664 3.806250 2.504030 4.286716 4.847773 4.904974 3.782774 6.170669 6.220483 6.776471 0.000000 4.569018 2.736597 5.784165 5.105749 2.171274 3.445343 2.677327 1.089006 3.900882 2.160989 2.646830 3.694069 3.418692 3.641981 4.460912 4.448801 4.681091 0.000000 8.468206 4.505368 2.297810 3.905141 3.409610 2.160260 5.752922 3.908228 1.096199 3.420157 6.171854 6.834710 2.166485 7.565933 8.110346 8.442770 2.705130 4.997047 0.000000 6.396093 4.600423 6.007489 6.239451 3.398759 3.908621 4.996024 2.153293 3.408908 1.092187 4.850685 6.105209 2.163514 5.885664 6.946095 6.858858 5.378853 2.486584 4.319241 0.000000 2.850054 2.751727 5.774770 4.843986 2.812666 3.890341 2.178827 2.758641 4.677065 3.794951 1.088860 3.450109 4.639861 2.173477 3.913001 3.436412 4.673227 2.535377 5.630649 4.296813 0.000000 5.603908 2.528574 6.103585 4.106436 3.775076 4.709885 2.162736 4.463485 5.993903 5.793438 3.436401 1.090035 6.449898 3.878212 2.177926 3.429446 4.741241 4.232044 6.811360 6.504309 4.335238 0.000000 8.136561 5.249353 4.699058 5.794298 3.872587 3.420281 6.154714 3.412303 2.154347 2.162368 6.245462 7.332018 1.088824 7.519031 8.432666 8.525686 4.656764 4.313490 2.494843 2.486943 5.571251 7.517865 0.000000 4.854424 4.497401 8.365491 6.343343 5.685229 6.839243 3.396045 6.018900 8.078901 7.395382 3.915927 2.155423 8.320580 3.398850 1.091508 2.160336 6.991068 5.403566 8.989485 7.882853 5.004418 2.512256 9.373572 0.000000 2.844350 5.256981 9.179019 7.425961 6.167640 7.442090 3.865643 6.167448 8.526199 7.445451 3.431160 3.418489 8.529687 2.164299 2.168360 1.089322 7.850482 5.378404 9.510209 7.737194 4.330698 4.334349 9.513109 2.493855 0.000000 9.113023 4.674159 0.993536 2.336415 4.464122 3.232373 5.957407 5.683164 3.676548 5.917238 6.682662 6.686505 5.067471 7.968107 7.974163 8.558956 1.985443 6.619705 3.230871 6.984844 6.440653 6.415131 5.674143 8.672415 9.606853 0.000000 0.7363977 0.2353074 0.2014318 -9.98936 -9.98232 -9.97128 -9.93310 -9.92731 -9.92574 -9.92313 -9.92249 -9.92188 -9.91962 -9.91560 -9.91534 -9.19356 -7.01887 -7.00548 -7.00485 -1.02847 -1.01585 -0.93737 -0.83887 -0.80788 -0.77995 -0.72417 -0.70989 -0.69504 -0.67250 -0.61797 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185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71237 -18.81706 -18.79564 -18.75638 -10.03231 -9.98936 -9.98232 -9.97128 -9.93310 -9.92731 -9.92574 -9.92313 -9.92249 -9.92188 -9.91962 -9.91560 -9.91534 -9.19356 -7.01887 -7.00548 -7.00485 -1.02847 -1.01585 -0.93737 -0.83887 -0.80788 -0.77995 -0.72417 -0.70989 -0.69504 -0.67250 -0.61797 -0.59903 -0.57275 -0.55219 -0.53492 -0.50840 -0.48437 -0.46398 -0.44878 -0.44147 -0.42557 -0.41695 -0.41119 -0.40667 -0.40147 -0.39910 -0.37813 -0.36706 -0.35665 -0.34669 -0.34571 -0.33847 -0.32922 -0.32225 -0.31162 -0.29315 -0.27792 -0.27035 -0.25146 -0.24733 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0.30521 0.55641 -0.07588 0.15426 -0.68651 -0.35714 0.34368 -0.28355 0.15336 -0.05854 0.14254 0.06572 0.16622 -0.01896 0.09657 -0.20328 -0.27038 0.09124 -0.00157 -0.00023 0.00167 -0.00608 -0.02272 0.01707 0.05191 -0.00306 -0.00403 0.04982 -0.05105 -0.00839 0.00596 -0.01470 -0.03502 -0.00430 -0.01818 -0.00981 -0.00004 0.00490 -0.00131 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 O 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 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 0.74381 1.22405 0.97434 1.00992 1.08735 0.92679 1.80086 1.79926 1.78889 0.22706 0.22771 0.22798 0.90410 0.87802 0.75231 0.89588 0.89391 0.65127 1.13224 0.85936 0.94206 0.90366 0.98594 1.21289 1.26919 0.15019 0.37474 0.42823 1.13229 0.85947 0.94647 0.88123 1.13401 1.07342 1.26130 0.35770 0.30254 0.50990 1.13245 0.85919 0.97461 0.83595 1.19559 1.18587 1.02779 0.33902 0.30416 0.33751 1.17441 0.81380 0.77678 0.31914 0.83899 0.90752 0.80397 -0.05982 0.04716 0.15471 1.17423 0.81389 0.74944 0.45147 0.92176 0.88935 0.84154 -0.11612 -0.02562 0.21449 1.17442 0.81399 0.77835 0.29211 0.76435 0.84377 0.94247 -0.07848 0.15493 -0.09056 1.17428 0.81410 0.75012 0.50443 0.94932 0.89877 0.80929 0.15767 0.05813 0.24851 1.17439 0.81396 0.75722 0.55772 0.94071 0.93045 0.74145 0.17053 0.00107 0.20393 1.17442 0.81409 0.75919 0.52468 0.91212 0.94564 0.75174 -0.03607 0.14547 0.21865 1.17426 0.81405 0.74663 0.50559 0.91719 0.83546 0.90958 0.03114 0.22623 0.18574 1.17432 0.81409 0.75123 0.54763 0.92063 0.81062 0.91006 0.06054 0.22637 0.19595 1.17435 0.81415 0.75233 0.52117 0.92472 0.92256 0.78674 0.08514 0.02285 0.23811 1.17438 0.81394 0.75435 0.61544 0.94013 0.82858 0.82665 -0.01451 0.20299 -0.02765 1.17440 0.81413 0.75870 0.50408 0.93123 0.77885 0.90664 0.01163 0.20338 0.08389 1.17433 0.81410 0.75078 0.51848 0.94239 0.80917 0.88530 0.15435 0.19253 0.01302 1.17453 0.81382 0.80471 0.19213 0.79411 0.92904 0.76596 0.11009 0.14672 0.15565 0.51381 0.20526 0.50930 0.20536 0.51659 0.24584 0.51052 0.18865 0.51113 0.21500 0.51751 0.24320 0.51635 0.24498 0.51353 0.22826 0.47120 0.14671 0.7646 1.7853 -0.3908 1.9811 -91.3184 -99.7638 -105.1435 0.4515 8.3748 0.1038 7.4235 -1.0219 -6.4016 0.4515 8.3748 0.1038 98.9339 -44.1397 -69.1673 76.2221 -40.0357 -44.6523 25.4937 -23.3778 -8.2386 3.0417 -4524.9871 -1127.5488 -777.6072 224.1222 328.0394 170.3747 -239.2054 216.1575 -222.3049 -904.2493 -965.4492 -355.9697 -41.5450 86.4858 101.3843 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 0 239.5902999999999 AuxInfo=1/0/N:13,10,15,16,12,9,8,11,14,7,6,5,17,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s5;s2;s5;s6;s8;s7;s7;s9s10;s1s11;s12;s14s15;s3s4s6;s8;s9;s10;s11;s12;s13;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.262134 0.000000 8.446491 4.235109 0.000000 6.815292 2.791080 2.318493 0.000000 5.577291 1.407241 3.723771 3.035310 0.000000 6.590433 2.429537 2.394733 2.467301 1.425029 0.000000 4.093438 1.411669 5.481800 3.740539 2.464505 3.648474 0.000000 5.448633 2.453798 4.853585 4.435870 1.414902 2.468209 3.032396 0.000000 7.369490 3.717966 2.733173 3.692370 2.444703 1.422679 4.860137 2.822264 0.000000 6.363155 3.732925 5.014941 5.200357 2.443915 2.844326 4.414778 1.408967 2.440405 0.000000 2.781975 2.481186 6.047084 4.401107 2.977887 4.107758 1.415083 3.203591 5.121751 4.425653 0.000000 4.630141 2.391363 6.417580 4.502023 3.672592 4.810467 1.412554 4.212965 6.082683 5.621396 2.466052 0.000000 7.274170 4.228906 4.136727 4.905081 2.827561 2.465370 5.174034 2.449821 1.407213 1.415854 5.258296 6.426615 0.000000 1.826393 3.732387 7.377518 5.575113 4.366950 5.510710 2.413852 4.457920 6.513480 5.646569 1.406623 2.803791 6.577115 0.000000 4.104868 3.689251 7.685845 5.661791 4.870767 6.052946 2.432804 5.229888 7.288635 6.619502 2.835163 1.410045 7.536603 2.419379 0.000000 2.794232 4.235839 8.130114 6.146360 5.173783 6.368980 2.827492 5.351466 7.495363 6.649458 2.471676 2.460635 7.621953 1.407673 1.415775 0.000000 7.145803 2.881341 1.413988 1.251299 2.546546 1.489881 4.078464 3.841402 2.521551 4.332878 4.671216 5.041740 3.820771 5.992248 6.288538 6.717934 0.000000 4.965476 2.688630 5.832727 5.124896 2.173536 3.454224 2.806481 1.094226 3.916140 2.180071 2.904348 3.808746 3.444712 3.940530 4.649520 4.723116 4.717662 0.000000 8.251259 4.585293 2.329905 3.928632 3.427149 2.163036 5.777706 3.914870 1.092737 3.437644 6.051805 6.970286 2.179077 7.440127 8.199144 8.426169 2.699633 5.008642 0.000000 6.605669 4.615952 6.079264 6.278413 3.433398 3.939604 5.112518 2.168253 3.435360 1.095299 4.990930 6.253330 2.183673 6.060809 7.128619 7.061556 5.428097 2.504427 4.348761 0.000000 2.908712 2.761273 5.672268 4.325374 2.741511 3.688596 2.193448 2.848261 4.500863 3.836822 1.092778 3.460632 4.567910 2.179777 3.927639 3.457730 4.389793 2.794452 5.403852 4.409768 0.000000 5.722798 2.576544 6.315751 4.476412 3.920967 4.929492 2.165943 4.583538 6.229107 5.959678 3.444998 1.093095 6.669453 3.896568 2.193129 3.459929 5.027749 4.273442 7.056789 6.639041 4.350255 0.000000 8.104803 5.322535 4.758693 5.838704 3.921913 3.454240 6.251433 3.441839 2.172745 2.183019 6.263380 7.507466 1.094358 7.545803 8.596870 8.633331 4.692684 4.350878 2.514738 2.520290 5.508758 7.748168 0.000000 4.966240 4.560328 8.488453 6.421745 5.811571 6.969730 3.425795 6.186772 8.235427 7.583322 3.929935 2.170954 8.507823 3.413088 1.094782 2.172306 7.119251 5.571257 9.129723 8.072372 5.022352 2.528217 9.572228 0.000000 2.926458 5.328565 9.181638 7.159766 6.247035 7.439848 3.920316 6.355438 8.543641 7.614793 3.456867 3.455219 8.626090 2.179411 2.192317 1.092877 7.772950 5.668229 9.474471 7.952003 4.352845 4.372968 9.613879 2.518936 0.000000 8.886110 4.761911 0.994711 2.364438 4.479139 3.248038 5.935969 5.705652 3.714709 5.966191 6.535971 6.754608 5.121150 7.797859 7.985058 8.471956 1.963763 6.636466 3.269795 7.040728 6.232393 6.599610 5.734584 8.727462 9.496313 0.000000 0.6790985 0.2335758 0.2060471 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= 190 190 190 190 190 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= 7750 NPrTT= 39723 LenC2= 6861 LenP2D= 22684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.49D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1185.17763214931 -1185.17323329270 0.004398856602 -1185.39554506068 -0.222311767974 -1185.31494902191 0.080596038762 -1185.48358119361 -0.168632171692 -1185.49318422519 -0.009603031581 -1185.49472042207 -0.001536196879 -1185.49495050003 -0.000230077960 -1185.49496847049 -0.000017970460 -1185.49498960777 -0.000021137287 -1185.49498948730 0.000000120474 -1185.49498977661 -0.000000289313 -1185.49498991412 -0.000000137511 -1185.49498994015 -0.000000026025 -1185.49498994408 -0.000000003934 -1185.49498994420 -0.000000000115 -1185.49498994417 0.000000000025 -1185.49498994418 -0.000000000011 -1185.49498994 18 1.181677585482e+03 -5.206182972427e+03 1.629458616866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00832987e-01 7.02399937e-01 -1.53770621e-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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016723808 0.018004987 0.038710397 -0.005794328 0.000477196 -0.001696159 0.030350928 0.000078807 0.011834805 -0.052917755 -0.041164002 -0.028501833 0.004107910 -0.006337922 -0.001271075 0.001742938 0.005700286 0.001120293 0.002896602 -0.006351165 -0.010635387 -0.007135212 0.001528800 -0.001926884 0.011940177 -0.007501992 0.001695764 0.001694953 0.011494192 0.002648137 0.002631037 -0.001034671 0.001127025 0.000644192 -0.001671902 -0.002930114 0.007859492 0.007534192 0.003299880 0.008840158 -0.008688383 -0.019616259 -0.007525786 -0.002277406 -0.007901434 -0.009036137 -0.000616006 -0.003024259 0.035453913 0.022894091 0.017731084 -0.002195194 0.000909300 -0.000681788 -0.002762131 0.000556465 -0.000498379 -0.000648084 0.002257166 -0.000017036 0.001038343 0.000403251 0.002107839 0.002001482 -0.000649529 -0.000533287 0.003184057 0.002000591 0.000964854 -0.001867478 -0.000363084 -0.001392737 -0.002742193 0.000792280 0.001170180 -0.005038077 0.002024457 -0.001783628 0.052917755 0.012536233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.50846258582 -1185.50852590769 -0.000063321872 -1185.50852541649 0.000000491194 -1185.50852631410 -0.000000897611 -1185.50852637245 -0.000000058346 -1185.50852640026 -0.000000027811 -1185.50852640097 -0.000000000703 -1185.50852640105 -0.000000000081 -1185.50852640111 -0.000000000066 -1185.50852640111 0.000000000005 -1185.50852640 10 1.180747987221e+03 -5.174218030432e+03 1.614045527186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705839 -18.818431 -18.809601 -18.766602 -10.042357 -9.995858 -9.987836 -9.976393 -9.944834 -9.934465 -9.930050 -9.929950 -9.927790 -9.927138 -9.925329 -9.923203 -9.919646 -9.184853 -7.010633 -6.996890 -6.996532 -1.016113 -1.003884 -0.934611 -0.817276 -0.803188 -0.766457 -0.721085 -0.709515 -0.690930 -0.672744 -0.617321 -0.594865 -0.570104 -0.553634 -0.534799 -0.506291 -0.482592 -0.462855 -0.445464 -0.439644 -0.427620 -0.413071 -0.410774 -0.407580 -0.398161 -0.393872 -0.372037 -0.369321 -0.354622 -0.347635 -0.344346 -0.337656 -0.331790 -0.320884 -0.313424 -0.284384 -0.275686 -0.272071 -0.252754 -0.247673 -0.231531 -0.230128 -0.208200 -0.096438 -0.063799 -0.052083 -0.043685 -0.020511 -0.009721 0.038156 0.056371 0.080080 0.087404 0.099016 0.117989 0.118701 0.124946 0.126244 0.136591 0.140962 0.145077 0.153599 0.179715 0.183274 0.190631 0.200760 0.214305 0.225718 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29.114814 29.116371 29.116877 15.956888 15.955973 15.957159 15.956626 15.953394 15.955917 15.954087 15.954420 15.953498 15.956213 15.955599 15.955058 15.954485 21.398095 20.479060 20.497530 20.497579 2.492252 2.559143 2.858455 1.816100 1.662033 2.273214 1.672560 1.745386 1.784071 1.947377 1.767773 1.646262 1.534555 1.697745 1.730927 1.530516 1.430251 1.397625 1.479208 1.446172 1.505713 1.811467 1.410315 1.718391 1.586232 1.629811 1.388961 1.598970 1.532168 1.584011 1.642657 1.608914 1.686779 1.753590 1.697368 1.775959 2.393724 2.391557 1.274551 1.406828 2.380165 1.658793 1.808911 1.830806 1.449742 1.533955 1.676680 2.655174 1.968573 1.657944 2.264849 1.779783 1.923765 1.568115 1.427552 1.243092 1.326152 1.382808 1.315486 2.018491 1.525508 1.576018 1.689776 2.293858 1.215441 1.695124 1.159520 1.124115 1.266888 1.492246 1.549922 1.389297 1.729797 1.425227 1.324915 1.428271 1.458346 1.602222 2.047343 1.591906 1.615737 1.706416 1.658485 1.538421 1.993007 1.684736 1.640242 1.532658 1.971265 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 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 0.74383 1.22402 0.97462 1.01034 1.08794 0.93077 1.80134 1.80049 1.78569 0.22739 0.22800 0.22870 0.90556 0.88904 0.70549 0.93386 0.94259 0.64407 1.13225 0.85941 0.93932 0.90931 0.97406 1.25268 1.22853 0.16554 0.40674 0.41335 1.13237 0.85938 0.95244 0.89451 1.10833 1.06355 1.27064 0.34999 0.29110 0.52401 1.13255 0.85912 0.97856 0.85908 1.16459 1.19140 1.01288 0.32511 0.32580 0.36852 1.17445 0.81384 0.77340 0.35000 0.82081 0.91023 0.79537 -0.02910 0.03100 0.13424 1.17429 0.81392 0.75024 0.46835 0.91025 0.88110 0.83469 -0.10157 -0.04811 0.19530 1.17447 0.81403 0.77845 0.30309 0.75632 0.83561 0.93563 -0.08507 0.17441 -0.09046 1.17434 0.81409 0.75172 0.52289 0.93052 0.89823 0.80415 0.15887 0.05719 0.24120 1.17441 0.81399 0.75729 0.56597 0.91974 0.92813 0.75358 0.15868 0.01349 0.20839 1.17444 0.81412 0.75941 0.53111 0.89328 0.94478 0.75655 -0.01851 0.14343 0.20597 1.17429 0.81408 0.74790 0.51476 0.91690 0.82448 0.90531 0.03753 0.23382 0.15586 1.17434 0.81412 0.75028 0.55195 0.91042 0.80203 0.91822 0.05275 0.23241 0.19199 1.17439 0.81416 0.75326 0.53461 0.91251 0.91609 0.78546 0.09809 0.01900 0.22987 1.17452 0.81395 0.75103 0.65180 0.93406 0.81781 0.77495 -0.04134 0.22092 -0.03160 1.17442 0.81417 0.75857 0.51302 0.92620 0.76907 0.90628 0.02481 0.22296 0.06272 1.17436 0.81413 0.75147 0.53148 0.94001 0.79784 0.88444 0.14758 0.20873 0.01177 1.17463 0.81384 0.80327 0.25370 0.78891 0.91846 0.73193 0.08568 0.14622 0.18242 0.51153 0.21436 0.51069 0.20700 0.51449 0.24757 0.50824 0.19948 0.51035 0.22430 0.51446 0.24695 0.51433 0.24929 0.51104 0.23022 0.47256 0.14355 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 Cl O O O C C C C C C C C C C C C C H H H H H H H H H -0.063733 -0.281195 -0.446324 -0.217613 0.225769 0.121537 0.403505 -0.353202 -0.293665 -0.204578 -0.324937 -0.398512 -0.237439 -0.066110 -0.172216 -0.261809 0.100935 0.274114 0.282310 0.237938 0.292277 0.265356 0.238587 0.236380 0.258741 0.383885 0.00000 5.80588151e-01 7.24533204e-01 -3.33458398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4757 1.8416 -0.8476 2.5075 -91.5705 -99.1667 -105.5715 0.6096 11.3312 0.9896 7.1990 -0.3971 -6.8019 0.6096 11.3312 0.9896 87.9347 -34.4187 -79.5539 80.5105 -37.9020 -39.9669 29.8172 -23.6783 -16.8961 3.9361 -4504.2344 -1093.7203 -887.5666 174.8675 364.7064 85.1110 -177.6750 216.9099 -174.0531 -896.1338 -977.1349 -365.7015 -30.1358 80.0631 71.2403 0 -1185.5085264 3.178E-9 2.075E-5 5.3523079,-0.2952298,-5.0570781,0.45324,8.4244525,0.7357117 C01 [X(C13H9Cl1O3)] 0.5805882 0.7245332 -0.3334584 @ -0.000001474 -0.000001607 -0.000003190 -0.000023842 -0.000037034 -0.000045835 0.000002970 0.000005007 -0.000002509 0.000046539 0.000046096 0.000007335 0.000064888 0.000032033 0.000037256 -0.000010843 0.000042789 0.000005262 -0.000026218 -0.000011108 -0.000008091 -0.000009816 0.000005804 -0.000008651 0.000008758 -0.000017222 0.000002282 -0.000004148 -0.000004499 0.000004002 -0.000018990 0.000004506 0.000012991 0.000025800 0.000003777 0.000005871 -0.000000673 -0.000001295 -0.000007594 0.000021071 0.000012241 0.000023247 -0.000019844 0.000014093 0.000017858 -0.000001950 -0.000014595 -0.000022718 -0.000059189 -0.000082841 -0.000016752 0.000001588 -0.000003855 0.000001007 -0.000002128 0.000001543 -0.000003387 0.000008123 0.000000452 0.000001129 0.000004896 -0.000002680 -0.000002398 -0.000006209 0.000001367 -0.000000361 -0.000001906 0.000005026 -0.000001890 0.000000534 0.000000308 0.000001026 0.000000723 0.000002776 0.000007488 0.000001340 -0.000001083 -0.000003377 239.5902999999999 AuxInfo=1/0/N:13,10,15,16,12,9,8,11,14,7,6,5,17,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s5;s2;s5;s6;s8;s7;s7;s9s10;s1s11;s12;s14s15;s3s4s6;s8;s9;s10;s11;s12;s13;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000237249 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.5902999999999 0 1 AuxInfo=1/0/N:13,10,15,16,12,9,8,11,14,7,6,5,17,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s5;s2;s5;s6;s8;s7;s7;s9s10;s1s11;s12;s14s15;s3s4s6;s8;s9;s10;s11;s12;s13;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28955.inp" -scrdir="/scratch/" chk=000237249-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 000237249 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 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 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| 0.000098 0.000036 0.031465 0.012256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.037782e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.9160030978 196 456 196 64 64 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 0 239.5902999999999 AuxInfo=1/0/N:13,10,15,16,12,9,8,11,14,7,6,5,17,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s5;s2;s5;s6;s8;s7;s7;s9s10;s1s11;s12;s14s15;s3s4s6;s8;s9;s10;s11;s12;s13;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.262134 0.000000 8.446491 4.235108 0.000000 6.815292 2.791081 2.318492 0.000000 5.577291 1.407242 3.723770 3.035310 0.000000 6.590433 2.429538 2.394732 2.467301 1.425030 0.000000 4.093438 1.411669 5.481799 3.740539 2.464505 3.648474 0.000000 5.448633 2.453798 4.853585 4.435870 1.414902 2.468210 3.032396 0.000000 7.369490 3.717966 2.733173 3.692370 2.444703 1.422679 4.860137 2.822264 0.000000 6.363155 3.732926 5.014941 5.200358 2.443915 2.844327 4.414778 1.408967 2.440405 0.000000 2.781974 2.481187 6.047084 4.401108 2.977888 4.107759 1.415083 3.203591 5.121752 4.425653 0.000000 4.630142 2.391363 6.417579 4.502024 3.672592 4.810468 1.412555 4.212965 6.082683 5.621396 2.466053 0.000000 7.274169 4.228905 4.136727 4.905080 2.827561 2.465369 5.174033 2.449821 1.407213 1.415854 5.258296 6.426614 0.000000 1.826392 3.732387 7.377518 5.575113 4.366951 5.510710 2.413852 4.457920 6.513480 5.646570 1.406623 2.803792 6.577115 0.000000 4.104868 3.689252 7.685845 5.661792 4.870767 6.052946 2.432805 5.229888 7.288635 6.619502 2.835163 1.410046 7.536603 2.419379 0.000000 2.794232 4.235839 8.130113 6.146360 5.173783 6.368980 2.827493 5.351466 7.495363 6.649458 2.471675 2.460635 7.621953 1.407673 1.415775 0.000000 7.145802 2.881340 1.413988 1.251299 2.546546 1.489880 4.078463 3.841402 2.521551 4.332878 4.671216 5.041740 3.820771 5.992248 6.288538 6.717934 0.000000 4.965475 2.688629 5.832727 5.124896 2.173536 3.454225 2.806480 1.094226 3.916141 2.180072 2.904348 3.808745 3.444712 3.940530 4.649520 4.723116 4.717662 0.000000 8.251259 4.585293 2.329905 3.928633 3.427149 2.163036 5.777706 3.914870 1.092738 3.437645 6.051806 6.970287 2.179077 7.440128 8.199145 8.426169 2.699634 5.008643 0.000000 6.605668 4.615951 6.079263 6.278413 3.433398 3.939604 5.112518 2.168253 3.435361 1.095299 4.990929 6.253330 2.183674 6.060809 7.128618 7.061556 5.428097 2.504427 4.348761 0.000000 2.908712 2.761273 5.672268 4.325374 2.741511 3.688596 2.193447 2.848260 4.500862 3.836822 1.092778 3.460632 4.567910 2.179778 3.927639 3.457730 4.389792 2.794451 5.403852 4.409768 0.000000 5.722798 2.576544 6.315751 4.476412 3.920967 4.929492 2.165944 4.583538 6.229107 5.959678 3.444998 1.093095 6.669453 3.896568 2.193129 3.459930 5.027748 4.273442 7.056790 6.639041 4.350255 0.000000 8.104803 5.322536 4.758693 5.838704 3.921913 3.454240 6.251433 3.441840 2.172746 2.183019 6.263380 7.507466 1.094359 7.545803 8.596870 8.633331 4.692685 4.350879 2.514739 2.520290 5.508758 7.748168 0.000000 4.966240 4.560328 8.488453 6.421745 5.811572 6.969731 3.425796 6.186772 8.235427 7.583322 3.929935 2.170954 8.507823 3.413088 1.094782 2.172307 7.119251 5.571256 9.129723 8.072372 5.022352 2.528217 9.572229 0.000000 2.926458 5.328565 9.181638 7.159767 6.247035 7.439849 3.920317 6.355438 8.543641 7.614793 3.456867 3.455219 8.626090 2.179411 2.192316 1.092877 7.772950 5.668228 9.474472 7.952003 4.352846 4.372968 9.613879 2.518936 0.000000 8.886109 4.761911 0.994711 2.364437 4.479138 3.248037 5.935969 5.705651 3.714709 5.966191 6.535971 6.754608 5.121149 7.797859 7.985058 8.471956 1.963763 6.636466 3.269794 7.040728 6.232392 6.599609 5.734584 8.727462 9.496313 0.000000 C13H9ClO3 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 0 239.5902999999999 AuxInfo=1/0/N:13,10,15,16,12,9,8,11,14,7,6,5,17,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s5;s2;s5;s6;s8;s7;s7;s9s10;s1s11;s12;s14s15;s3s4s6;s8;s9;s10;s11;s12;s13;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6790985 0.2335758 0.2060471 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= 39723 LenC2= 6861 LenP2D= 22684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.49D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1185.20414652587 -1185.15314357865 0.051002947222 -1185.38373537747 -0.230591798815 -1185.30638134763 0.077354029835 -1185.48686466716 -0.180483319530 -1185.50531440610 -0.018449738937 -1185.50806452183 -0.002750115736 -1185.50838615149 -0.000321629652 -1185.50841744014 -0.000031288659 -1185.50842037598 -0.000002935831 -1185.50848612000 -0.000065744029 -1185.50848628953 -0.000000169530 -1185.50848627133 0.000000018204 -1185.50848646725 -0.000000195916 -1185.50848648463 -0.000000017382 -1185.50848648602 -0.000000001392 -1185.50848648608 -0.000000000056 -1185.50848648607 0.000000000005 -1185.50848649 18 1.180748051519e+03 -5.174217999127e+03 1.614045458024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. 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= 19306 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= 1.04D-14 1.23D-09 XBig12= 4.48D+02 1.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 1.32D+02 2.37D+00. 78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 9.45D-01 9.09D-02. 78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 7.82D-04 2.46D-03. 68 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 1.69D-07 2.94D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 1.44D-11 2.85D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 2.31D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.469 13.820 164.049 10.506 6.303 104.902 391.754 30.551 336.085 23.601 21.288 190.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1465S 2018-01-10T07:51:28.000+01:00 -100.70585 -18.81843 -18.80960 -18.76660 -10.04235 -9.99586 -9.98783 -9.97639 -9.94484 -9.93447 -9.93005 -9.92995 -9.92778 -9.92713 -9.92533 -9.92320 -9.91964 -9.18486 -7.01064 -6.99690 -6.99655 -1.01611 -1.00389 -0.93461 -0.81727 -0.80319 -0.76646 -0.72109 -0.70952 -0.69093 -0.67274 -0.61732 -0.59487 -0.57010 -0.55363 -0.53480 -0.50629 -0.48259 -0.46285 -0.44546 -0.43964 -0.42762 -0.41307 -0.41077 -0.40758 -0.39816 -0.39387 -0.37203 -0.36932 -0.35462 -0.34763 -0.34435 -0.33766 -0.33179 -0.32088 -0.31343 -0.28438 -0.27568 -0.27207 -0.25276 -0.24767 -0.23153 -0.23013 -0.20820 -0.09644 -0.06380 -0.05208 -0.04368 -0.02051 -0.00972 0.03815 0.05638 0.08008 0.08741 0.09902 0.11799 0.11869 0.12496 0.12625 0.13659 0.14097 0.14508 0.15361 0.17974 0.18328 0.19065 0.20075 0.21433 0.22574 0.24260 0.24872 0.25527 0.26115 0.26573 0.27612 0.28150 0.29045 0.29688 0.31343 0.32881 0.33139 0.33742 0.34344 0.34645 0.34862 0.35359 0.35586 0.36765 0.37417 0.38291 0.38560 0.39231 0.39476 0.39970 0.40844 0.41592 0.41709 0.42737 0.43530 0.44181 0.45967 0.47258 0.47997 0.50230 0.51498 0.52747 0.53738 0.56984 0.59147 0.59531 0.59877 0.60100 0.60761 0.62029 0.63006 0.63678 0.64825 0.67300 0.68656 0.69146 0.70518 0.72879 0.74247 0.77341 0.77887 0.81787 0.82676 0.85348 0.86829 0.88242 0.90876 0.91535 0.92921 0.93944 0.95043 0.97814 0.98362 1.01135 1.02928 1.05589 1.08363 1.10032 1.13206 1.13304 1.15262 1.21003 1.22477 1.26802 1.29916 1.31691 1.44605 1.45899 1.58836 1.71014 1.81052 5.87255 5.90574 5.90765 8.80846 22.23410 22.27711 22.47527 22.50021 22.53455 22.55135 22.55918 22.62626 22.64312 22.65031 22.67957 22.75350 22.75503 41.45573 41.54033 41.56932 217.71037 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 Cl O O O C C C C C C C C C C C C C H H H H H H H H H -0.063726 -0.281274 -0.446318 -0.217655 0.225797 0.121450 0.403593 -0.353084 -0.293660 -0.204658 -0.324908 -0.398545 -0.237448 -0.066170 -0.172218 -0.261802 0.101015 0.274097 0.282328 0.237960 0.292253 0.265369 0.238593 0.236396 0.258734 0.383882 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 Cl O O O C C C C C C C C C C C C C -0.063726 -0.281274 -0.062436 -0.217655 0.225797 0.121450 0.403593 -0.078987 -0.011332 0.033302 -0.032655 -0.133177 0.001145 -0.066170 0.064178 -0.003068 0.101015 0.00000 5.17509134e-01 5.48032322e-01 -6.36495540e-01 2.18468996e+02 1.38200724e+01 1.64048819e+02 1.05057607e+01 6.30338456e+00 1.04902096e+02 -6.7142 -5.2890 -0.0014 -0.0013 0.0024 3.3425 13.4848 28.9193 34.5774 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 13.1751 28.8494 34.5736 61.1890 124.1432 159.2048 183.6433 199.7267 222.7097 266.6156 300.6613 342.2485 380.7672 407.0259 421.0135 437.1095 476.3896 514.7259 538.1816 570.3369 586.4854 592.4311 619.7318 659.8136 673.5971 681.2397 721.2899 764.2893 778.8871 781.7224 795.2356 862.0408 882.1787 888.1225 889.0090 969.8469 970.9268 981.2230 986.0788 997.0033 1040.6607 1063.0633 1087.1469 1107.6195 1159.5522 1163.7007 1175.6797 1179.0138 1227.7995 1268.1898 1281.3764 1304.4622 1376.7469 1386.7572 1420.1960 1428.2448 1455.7581 1476.4692 1577.3834 1581.0558 1604.2153 1607.9092 1652.5441 3140.1287 3149.4367 3157.6871 3169.6439 3176.5040 3176.9106 3185.9115 3187.4223 3530.1738 8.5743 6.3423 10.7366 7.0121 4.5719 6.4036 5.6899 6.5583 5.0830 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