Gaussian 09 GINC-KIMIK2026 CBGUSER 000241787 EM64L-G09RevD.01 19-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 214.1552999999999 0 1 AuxInfo=1/0/N:10,13,15,16,14,7,8,12,9,17,11,4,5,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:28OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s7;s3;s9s11;s8s10;s11;s14;s15;s3s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14545.inp" -scrdir="/scratch/" chk=000241787.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 000241787 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 5 28 6 11 17 5 6 7 8 9 10 18 13 19 12 20 13 21 12 14 22 23 15 24 16 25 17 26 27 1.3706 0.9915 1.2189 1.366 1.3558 1.4073 1.4904 1.4081 1.407 1.4876 1.394 1.0963 1.3932 1.085 1.3396 1.0973 1.4016 1.0879 1.4758 1.412 1.0992 1.0912 1.3964 1.0879 1.3975 1.0902 1.4053 1.0866 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 11 5 5 6 1 1 4 2 2 4 4 4 10 5 5 13 6 6 12 7 7 13 3 3 12 9 9 11 8 8 10 11 11 15 14 14 16 15 15 17 3 3 16 1 3 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 28 17 6 7 7 4 8 8 4 9 9 10 18 18 13 19 19 12 20 20 13 21 21 12 14 14 11 22 22 10 23 23 15 24 24 16 25 25 17 26 26 16 27 27 112.4608 118.3232 125.0447 117.3365 117.6062 116.9597 120.823 122.2134 120.0143 121.6067 118.3455 121.2961 118.2991 120.4046 118.6914 120.6425 120.6661 120.7203 117.2517 122.027 119.9956 120.0119 119.9919 118.1985 121.8717 119.9292 124.1246 120.6368 115.2377 120.4542 119.7196 119.826 118.9213 120.4625 120.6159 119.5147 120.166 120.3192 118.4466 120.99 120.5634 122.9218 115.8189 121.2592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 28 28 17 17 11 11 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 2 2 4 4 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 3 3 14 14 3 3 12 12 11 11 24 24 14 14 25 25 15 15 26 26 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 5 5 11 11 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 8 12 14 16 27 1 8 1 8 2 9 2 9 10 18 10 18 13 19 13 19 12 20 12 20 13 21 13 21 10 23 10 23 11 22 11 22 8 23 8 23 9 22 9 22 15 24 15 24 16 25 16 25 17 26 17 26 3 27 3 27 179.6227 0.3229 179.6252 -0.0731 0.1877 -179.7779 0.495 179.7844 -178.1765 1.1128 -154.0156 28.0558 24.6527 -153.2758 -1.3436 178.4803 179.8837 -0.2924 179.0023 -0.9226 -0.2601 179.8151 6.8113 -172.8163 -175.2948 5.0776 0.7337 -179.5314 -179.0865 0.6484 -0.4017 179.7901 179.5231 -0.2851 179.9113 0.2595 -0.4791 179.869 0.1706 179.9786 -179.5644 0.2436 19.6844 -160.6468 -160.6113 19.0575 -0.1419 -179.9583 -179.8351 0.3486 0.2454 -179.8474 -179.9386 -0.0314 -0.139 179.7998 179.9539 -0.1072 -0.0825 179.8812 179.9784 -0.0579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 40293 LenC2= 6751 LenP2D= 22342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.03D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00652 0.00938 0.01648 0.01874 0.01915 0.01970 0.01985 0.01995 0.02034 0.02050 0.02064 0.02074 0.02078 0.02083 0.02093 0.02109 0.02116 0.02128 0.02135 0.02140 0.02184 0.02751 0.02878 0.04372 0.14075 0.15898 0.15975 0.16000 0.16000 0.16000 0.16002 0.16003 0.16018 0.16075 0.16522 0.21870 0.21985 0.22003 0.22200 0.22358 0.22660 0.23541 0.24560 0.24942 0.25004 0.25189 0.25918 0.30977 0.33235 0.33790 0.33952 0.34058 0.34110 0.34688 0.34794 0.35043 0.35063 0.35180 0.35388 0.35901 0.38534 0.40920 0.41259 0.42716 0.43895 0.44459 0.45429 0.45793 0.46013 0.47642 0.48732 0.50254 0.50505 0.52641 0.53850 0.57231 0.77204 RFO step: Lambda=-6.46085265D-08. 1 2 0.00070718 0.00000028 0.00000024 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.65406 1.87012 2.41707 2.60888 2.56580 2.69923 2.85341 2.69296 2.68068 2.81103 2.65516 2.06934 2.66027 2.07591 2.58636 2.06194 2.67633 2.06813 2.77588 2.69141 2.07678 2.07016 2.66614 2.06996 2.67031 2.06932 2.68048 2.06816 2.07249 1.93339 2.05873 2.21534 2.04377 2.02406 2.08803 2.08725 2.10774 2.06970 2.10323 2.10980 2.13813 2.02830 2.11675 2.10348 2.08590 2.09380 2.09873 2.08603 2.09842 2.08218 2.10019 2.10081 2.06789 2.12281 2.09248 2.17529 2.06195 2.04594 2.09101 2.08840 2.10377 2.08697 2.08642 2.10980 2.07327 2.10285 2.10707 2.06388 2.11996 2.09934 2.16071 2.02061 2.10187 3.11750 -0.00486 3.13873 -0.00019 0.00007 -3.14159 0.02258 -3.13848 -3.11171 0.01042 -2.95595 0.21782 0.17840 -2.93100 -0.01171 3.12719 3.13638 -0.00791 3.11982 -0.01796 -0.00232 -3.14010 0.03767 -3.10775 -3.13672 0.00104 0.00464 -3.13522 -3.13413 0.00920 -0.00514 3.13973 3.13262 -0.00569 -3.12690 0.01301 0.01854 -3.12473 0.00403 -3.14088 -3.13930 -0.00102 0.01089 -3.12904 -3.13332 0.00993 -0.00001 -3.14152 -3.13889 0.00278 0.00033 3.14154 -3.14134 -0.00014 -0.00045 3.14102 3.14153 -0.00018 0.00025 -3.14127 -3.14121 0.00045 0.00003 0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00006 -0.00003 0.00009 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 -0.00001 0.00008 0.00005 0.00011 0.00000 0.00003 -0.00008 0.00000 -0.00005 -0.00007 -0.00009 -0.00001 0.00000 -0.00005 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 0.00000 -0.00004 -0.00003 -0.00010 0.00006 0.00003 -0.00001 0.00004 -0.00004 -0.00002 0.00005 -0.00003 -0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00009 0.00012 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00005 0.00023 -0.00007 -0.00001 0.00020 -0.00001 -0.00002 0.00000 -0.00001 0.00030 0.00033 0.00029 0.00032 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00005 0.00003 0.00006 0.00012 0.00028 0.00009 0.00024 0.00003 0.00004 0.00004 0.00004 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 0.00002 -0.00018 -0.00013 -0.00001 -0.00003 -0.00002 -0.00004 0.00059 0.00054 0.00089 0.00084 0.00010 0.00003 -0.00021 -0.00028 -0.00005 -0.00003 0.00003 0.00005 -0.00003 -0.00006 -0.00005 -0.00007 0.00006 -0.00016 0.00009 -0.00013 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00010 -0.00008 -0.00002 0.00000 -0.00005 0.00002 -0.00001 0.00007 -0.00006 -0.00003 -0.00001 -0.00006 0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00006 0.00004 0.00008 -0.00008 0.00000 0.00001 -0.00013 0.00012 -0.00018 -0.00015 0.00033 0.00000 0.00005 -0.00005 -0.00012 0.00015 -0.00003 0.00012 -0.00002 -0.00010 0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00005 -0.00002 -0.00004 0.00006 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00007 0.00068 0.00030 0.00018 0.00002 -0.00014 0.00027 -0.00029 0.00009 -0.00045 -0.00008 -0.00051 -0.00061 -0.00035 -0.00045 0.00015 0.00008 0.00001 -0.00006 0.00034 0.00032 -0.00004 -0.00006 -0.00019 -0.00008 -0.00009 0.00001 -0.00011 -0.00007 -0.00003 0.00001 0.00009 0.00001 0.00011 0.00002 0.00003 -0.00004 -0.00008 -0.00015 -0.00002 0.00007 -0.00006 0.00003 0.00034 0.00041 0.00050 0.00057 0.00008 -0.00005 -0.00008 -0.00021 -0.00007 -0.00010 0.00006 0.00003 -0.00003 0.00005 0.00000 0.00008 0.00015 -0.00028 0.00007 -0.00036 0.00010 0.00004 0.00010 -0.00002 0.00007 0.00001 -0.00008 -0.00007 -0.00007 -0.00014 0.00001 -0.00001 0.00002 -0.00005 0.00000 -0.00001 -0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00008 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00009 0.00009 -0.00020 -0.00010 0.00030 -0.00004 0.00008 -0.00004 -0.00010 0.00014 -0.00004 0.00010 -0.00001 -0.00009 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00010 0.00010 0.00003 -0.00003 0.00000 0.00000 -0.00005 0.00006 0.00002 0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00072 0.00035 0.00042 -0.00005 -0.00015 0.00047 -0.00030 0.00007 -0.00045 -0.00008 -0.00022 -0.00028 -0.00007 -0.00012 0.00013 0.00006 -0.00001 -0.00008 0.00035 0.00037 -0.00002 0.00000 -0.00006 0.00019 0.00000 0.00025 -0.00007 -0.00003 0.00000 0.00005 0.00008 0.00001 0.00006 -0.00001 0.00000 -0.00002 -0.00026 -0.00028 -0.00003 0.00004 -0.00008 -0.00001 0.00093 0.00095 0.00138 0.00141 0.00018 -0.00002 -0.00029 -0.00049 -0.00012 -0.00013 0.00009 0.00007 -0.00007 -0.00001 -0.00005 0.00000 0.00021 -0.00043 0.00016 -0.00049 2.65416 1.87016 2.41717 2.60886 2.56587 2.69925 2.85333 2.69289 2.68061 2.81089 2.65517 2.06933 2.66029 2.07586 2.58636 2.06193 2.67624 2.06812 2.77589 2.69142 2.07678 2.07016 2.66610 2.06994 2.67031 2.06931 2.68040 2.06815 2.07249 1.93341 2.05875 2.21533 2.04375 2.02409 2.08803 2.08717 2.10783 2.06950 2.10313 2.11010 2.13809 2.02838 2.11671 2.10338 2.08603 2.09377 2.09883 2.08602 2.09833 2.08222 2.10016 2.10081 2.06791 2.12279 2.09248 2.17529 2.06185 2.04604 2.09104 2.08837 2.10377 2.08697 2.08636 2.10985 2.07329 2.10288 2.10701 2.06390 2.11995 2.09934 2.16067 2.02059 2.10192 3.11822 -0.00450 3.13914 -0.00024 -0.00008 -3.14112 0.02228 -3.13841 -3.11216 0.01034 -2.95617 0.21755 0.17834 -2.93113 -0.01158 3.12725 3.13638 -0.00798 3.12017 -0.01759 -0.00233 -3.14010 0.03761 -3.10755 -3.13673 0.00130 0.00457 -3.13525 -3.13412 0.00925 -0.00506 3.13974 3.13268 -0.00570 -3.12690 0.01299 0.01829 -3.12500 0.00399 -3.14084 -3.13938 -0.00103 0.01182 -3.12809 -3.13194 0.01134 0.00017 -3.14154 -3.13918 0.00229 0.00022 3.14141 -3.14125 -0.00006 -0.00051 3.14100 3.14148 -0.00018 0.00046 3.14148 -3.14106 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.003244 0.000707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.430467e-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 R28 R29 1 1 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 5 28 6 11 17 5 6 7 8 9 10 18 13 19 12 20 13 21 12 14 22 23 15 24 16 25 17 26 27 1.4045 0.9896 1.2791 1.3806 1.3578 1.4284 1.51 1.4251 1.4186 1.4875 1.4051 1.095 1.4078 1.0985 1.3686 1.0911 1.4163 1.0944 1.4689 1.4242 1.099 1.0955 1.4109 1.0954 1.4131 1.095 1.4184 1.0944 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 11 5 5 6 1 1 4 2 2 4 4 4 10 5 5 13 6 6 12 7 7 13 3 3 12 9 9 11 8 8 10 11 11 15 14 14 16 15 15 17 3 3 16 1 3 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 28 17 6 7 7 4 8 8 4 9 9 10 18 18 13 19 19 12 20 20 13 21 21 12 14 14 11 22 22 10 23 23 15 24 24 16 25 25 17 26 26 16 27 27 110.7751 117.9565 126.9297 117.0992 115.9699 119.6352 119.5909 120.7646 118.5853 120.5061 120.8826 122.506 116.2131 121.2807 120.5204 119.5131 119.9661 120.2486 119.5206 120.2305 119.3 120.3322 120.3678 118.4815 121.6281 119.8903 124.6348 118.1412 117.2239 119.8061 119.6565 120.5372 119.5746 119.543 120.8824 118.7898 120.4843 120.7259 118.2518 121.4649 120.2834 123.7993 115.7725 120.4282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 28 28 17 17 11 11 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 2 2 4 4 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 3 3 14 14 3 3 12 12 11 11 24 24 14 14 25 25 15 15 26 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 5 5 11 11 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 8 12 14 16 27 1 8 1 8 2 9 2 9 10 18 10 18 13 19 13 19 12 20 12 20 13 21 13 21 10 23 10 23 11 22 11 22 8 23 8 23 9 22 9 22 15 24 15 24 16 25 16 25 17 26 17 26 3 27 3 178.6197 -0.2782 179.8358 -0.0111 0.004 -179.9997 1.2937 -179.8216 -178.2877 0.597 -169.3637 12.4803 10.2217 -167.9342 -0.6708 179.1748 179.7014 -0.453 178.7526 -1.029 -0.1327 -179.9143 2.1585 -178.0607 -179.721 0.0599 0.2657 -179.635 -179.5722 0.5271 -0.2946 179.8934 179.486 -0.3259 -179.1584 0.7456 1.0623 -179.0337 0.2307 -179.959 -179.8686 -0.0583 0.6242 -179.2805 -179.5262 0.5691 -0.0006 -179.9959 -179.8454 0.1593 0.0192 179.997 -179.9856 -0.0078 -0.0256 179.9671 179.9967 -0.0106 0.0145 180.0184 -179.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:10,13,15,16,14,7,8,12,9,17,11,4,5,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:28OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s7;s3;s9s11;s8s10;s11;s14;s15;s3s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.036937 0.000000 4.486512 5.081610 0.000000 2.368083 2.350423 5.293926 0.000000 1.370609 3.617326 5.367181 1.407252 0.000000 2.884494 1.218861 4.378316 1.490447 2.571099 0.000000 3.642659 2.802537 6.540785 1.408130 2.404818 2.479787 0.000000 2.415452 4.789796 6.617784 2.463930 1.406992 3.858768 2.804670 0.000000 2.724991 2.366268 2.901428 2.557325 3.067273 1.487631 3.782593 4.454090 0.000000 4.149349 4.184444 7.593616 2.442388 2.779246 3.778679 1.393967 2.425923 4.960757 0.000000 4.618813 4.290891 1.366015 5.044179 5.379856 3.850115 6.245723 6.743878 2.488167 7.443140 0.000000 3.902004 2.816057 2.439127 3.788184 4.376897 2.458409 4.908624 5.775201 1.339633 6.174718 1.475837 0.000000 3.670654 5.002288 7.623046 2.826214 2.408916 4.314859 2.420997 1.393219 5.228262 1.401618 7.653667 6.535170 0.000000 5.841022 5.141872 2.428321 6.241483 6.635132 4.939898 7.404533 8.018753 3.726039 8.656411 1.412024 2.500272 8.922223 0.000000 6.759636 6.501645 2.809299 7.434393 7.685363 6.211352 8.645385 9.028053 4.889898 9.850455 2.418842 3.772185 10.016998 1.396387 0.000000 6.665514 7.057610 2.425726 7.608604 7.675276 6.556334 8.865539 8.932342 5.111665 9.968037 2.767781 4.243556 9.994087 2.413599 1.397452 0.000000 5.599749 6.406738 1.355813 6.619239 6.588183 5.729865 7.878549 7.781019 4.248909 8.894947 2.337013 3.680600 8.848116 2.754855 2.408035 1.405296 0.000000 4.519260 2.488492 6.831162 2.155978 3.395982 2.642530 1.096257 3.900828 4.050011 2.166037 6.381758 4.971711 3.417967 7.439325 8.736348 9.076909 8.182432 0.000000 2.673455 5.741261 6.953842 3.443402 2.170958 4.739209 3.889662 1.085019 5.114595 3.412599 7.220734 6.410880 2.158779 8.491144 9.394057 9.186198 8.007134 4.985781 0.000000 2.125665 3.309028 2.649106 2.720459 2.743863 2.216333 4.035033 4.041802 1.097325 5.000255 2.764917 2.134921 4.999024 4.127393 5.077399 5.008035 3.930558 4.531391 4.532691 0.000000 5.237175 4.841016 8.554096 3.424743 3.867152 4.634648 2.154937 3.409450 5.896069 1.087911 8.364282 7.053605 2.161608 9.551454 10.774733 10.927391 9.865000 2.492962 4.309599 6.004410 0.000000 4.688165 2.531957 3.377082 4.155402 4.981708 2.680513 5.082501 6.369880 2.122175 6.432985 2.183961 1.099196 6.979053 2.683887 4.066181 4.820774 4.502600 4.928927 7.101872 3.111034 7.215417 0.000000 4.562948 6.067509 8.603540 3.917380 3.401623 5.405714 3.408149 2.153863 6.296534 2.162550 8.698557 7.611901 1.091194 9.980037 11.047656 10.972906 9.792984 4.317575 2.487626 6.005874 2.488173 8.069892 0.000000 6.252733 4.956136 3.407199 6.392207 6.934689 4.996907 7.464445 8.338651 4.025507 8.772770 2.175969 2.721386 9.154590 1.087883 2.163490 3.405322 3.842461 7.383230 8.888298 4.650332 9.615265 2.465769 10.231667 0.000000 7.736684 7.273388 3.899525 8.371898 8.663185 7.096546 9.559916 10.019107 5.845648 10.796027 3.412847 4.657454 10.998695 2.160673 1.090227 2.163258 3.404114 9.595901 10.390871 6.108119 11.704583 4.772175 12.038758 2.498281 0.000000 7.581756 8.143307 3.400283 8.640426 8.639548 7.625747 9.907053 9.856251 6.169589 10.979728 3.853989 5.329607 10.953137 3.406413 2.167341 1.086631 2.169929 10.139244 10.044448 5.997214 11.947434 5.893965 11.907306 4.316301 2.507329 0.000000 5.834295 7.114864 2.082296 7.029215 6.842787 6.321133 8.276482 7.912622 4.858087 9.177431 3.309460 4.521179 9.011751 3.850807 3.414957 2.185602 1.096636 8.666741 8.031354 4.324895 10.153373 5.428171 9.889066 4.938061 4.331076 2.526896 0.000000 0.991493 5.019707 4.986505 3.226634 1.974843 3.873682 4.376721 2.487538 3.638999 4.635164 5.289212 4.752054 3.869987 6.484416 7.274579 7.050593 5.953540 5.336063 2.315461 2.899112 5.707654 5.591370 4.589269 6.966899 8.249127 7.885777 6.049233 0.000000 1.3393378 0.1999077 0.1799128 -9.94877 -9.94084 -9.92686 -9.91974 -9.91882 -9.91753 -9.91529 -9.91208 -9.90882 -9.90753 -9.90384 -9.89229 -0.99699 -0.96478 -0.87428 -0.79034 -0.74168 -0.73366 -0.70648 -0.68518 -0.67972 -0.60771 -0.58087 -0.57926 -0.57255 -0.53079 -0.50894 -0.48470 -0.46939 -0.45283 -0.43302 -0.42685 -0.42635 -0.40951 -0.39507 -0.39056 -0.37834 -0.36970 -0.36565 -0.35641 -0.35086 -0.34664 -0.33804 -0.32058 -0.31748 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80569 -18.73948 -13.99896 -9.98011 -9.97501 -9.94877 -9.94084 -9.92686 -9.91974 -9.91882 -9.91753 -9.91529 -9.91208 -9.90882 -9.90753 -9.90384 -9.89229 -0.99699 -0.96478 -0.87428 -0.79034 -0.74168 -0.73366 -0.70648 -0.68518 -0.67972 -0.60771 -0.58087 -0.57926 -0.57255 -0.53079 -0.50894 -0.48470 -0.46939 -0.45283 -0.43302 -0.42685 -0.42635 -0.40951 -0.39507 -0.39056 -0.37834 -0.36970 -0.36565 -0.35641 -0.35086 -0.34664 -0.33804 -0.32058 -0.31748 -0.30502 -0.29422 -0.27690 -0.26172 -0.23724 -0.21727 -0.20786 -0.20414 -0.19567 -0.10395 -0.06266 -0.05381 -0.03364 -0.01287 0.02283 0.04656 0.08988 0.09225 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|27 H 1S|2S|28 H 1S|2S 1.13225 0.85947 0.94527 0.89345 1.18159 1.29144 1.00283 0.41226 0.50997 0.21343 1.13244 0.85924 0.97184 0.84340 1.34290 0.98888 1.07407 0.44857 0.32254 0.21838 1.15974 0.83031 0.88881 0.74561 1.07736 0.96644 0.88521 0.19804 0.19606 0.08947 1.17427 0.81380 0.75097 0.44729 0.91359 0.82512 0.90432 -0.03032 0.21937 -0.17372 1.17442 0.81380 0.77600 0.32368 0.85463 0.80646 0.88687 0.02295 0.16898 -0.04357 1.17450 0.81371 0.78921 0.34851 0.94148 0.72629 0.85186 0.05141 0.14830 0.08218 1.17439 0.81397 0.75652 0.54677 0.90249 0.75018 0.95896 0.04164 0.19950 0.19540 1.17428 0.81411 0.74482 0.52152 0.89729 0.82456 0.93547 0.07424 0.25378 0.18516 1.17439 0.81385 0.76075 0.53923 0.91129 0.79253 0.91440 -0.00899 0.19804 0.13760 1.17434 0.81415 0.75077 0.52138 0.91882 0.79477 0.92205 0.10307 0.23275 0.02642 1.17440 0.81394 0.77123 0.37772 0.92507 0.82902 0.82145 0.01053 0.07191 0.05547 1.17440 0.81389 0.75952 0.55005 0.92392 0.79429 0.89097 0.00821 0.20978 0.13498 1.17442 0.81410 0.75978 0.50920 0.92307 0.76147 0.92558 0.12942 0.21911 -0.02300 1.17436 0.81405 0.75617 0.51328 0.90512 0.86411 0.86020 0.01483 0.20159 0.20393 1.17441 0.81411 0.75910 0.50978 0.92514 0.85274 0.83661 0.11578 0.12982 0.08051 1.17438 0.81414 0.75765 0.50035 0.92423 0.85015 0.85165 0.11889 0.06216 0.12561 1.17442 0.81415 0.76991 0.49293 0.86830 0.87284 0.84522 0.14657 0.19251 0.19770 0.51076 0.21467 0.51792 0.25464 0.50410 0.20070 0.51844 0.24523 0.51042 0.23022 0.51773 0.24990 0.51693 0.23617 0.51753 0.24044 0.51690 0.24711 0.51664 0.24137 0.47894 0.15569 0.5694 -0.2231 3.8727 3.9207 -65.8578 -99.9159 -92.4706 9.7248 -4.4356 -0.7693 20.2236 -13.8345 -6.3892 9.7248 -4.4356 -0.7693 34.2743 46.2684 68.1503 8.8312 8.1534 39.2510 -18.6914 -2.5247 8.5563 -17.8028 -5516.3669 -398.0582 -890.2254 -78.5176 -177.0732 -358.3221 55.6870 -362.8743 76.8428 -1143.6101 -1105.7262 -217.3413 -28.9227 -118.5009 -103.9399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:10,13,15,16,14,7,8,12,9,17,11,4,5,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:28OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s7;s3;s9s11;s8s10;s11;s14;s15;s3s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.288046 0.000000 4.427650 5.131464 0.000000 2.448818 2.400860 5.360392 0.000000 1.404467 3.737286 5.404760 1.428371 0.000000 3.030236 1.279060 4.392815 1.509960 2.629061 0.000000 3.725526 2.758811 6.696867 1.425054 2.434236 2.489032 0.000000 2.439764 4.868582 6.732841 2.474958 1.418555 3.905927 2.803608 0.000000 2.848794 2.404251 2.906491 2.607396 3.145567 1.487533 3.855594 4.557438 0.000000 4.236312 4.160547 7.807025 2.481319 2.832144 3.812737 1.405050 2.443268 5.072963 0.000000 4.824124 4.295225 1.380559 5.120304 5.521262 3.864866 6.325499 6.925484 2.513207 7.578693 0.000000 4.130259 2.827747 2.449055 3.854320 4.509079 2.477321 4.959441 5.921455 1.368644 6.267526 1.468935 0.000000 3.730359 5.041222 7.819677 2.864144 2.454052 4.368912 2.434661 1.407752 5.355784 1.416250 7.836369 6.673241 0.000000 6.232074 5.122415 2.448791 6.350030 6.878338 4.976013 7.454037 8.291610 3.783501 8.769596 1.424231 2.504269 9.138920 0.000000 7.127197 6.505887 2.845008 7.566165 7.940730 6.264454 8.739667 9.333556 4.960968 10.016931 2.449994 3.793449 10.281373 1.410863 0.000000 6.848090 7.088630 2.449131 7.724990 7.848919 6.599943 9.010226 9.180132 5.162066 10.187571 2.794330 4.263248 10.261149 2.430546 1.413066 0.000000 5.571537 6.448623 1.357763 6.699740 6.654455 5.749005 8.046165 7.935117 4.263540 9.132348 2.346694 3.686143 9.080244 2.763983 2.430282 1.418450 0.000000 4.589479 2.328954 6.961917 2.146741 3.410405 2.597200 1.095050 3.898197 4.068730 2.184280 6.381791 4.942032 3.438648 7.358973 8.708669 9.144210 8.315914 0.000000 2.666545 5.854148 7.054018 3.464815 2.180453 4.803191 3.902111 1.098524 5.228699 3.439860 7.437345 6.588662 2.175634 8.839937 9.774396 9.471319 8.154833 4.996614 0.000000 2.113052 3.370480 2.602737 2.821552 2.831490 2.236702 4.210992 4.201609 1.091131 5.233695 2.765747 2.137174 5.226568 4.174822 5.138379 5.035998 3.907810 4.664008 4.677587 0.000000 5.330697 4.779166 8.800972 3.467662 3.926531 4.662418 2.173709 3.437383 6.008957 1.094409 8.489871 7.129931 2.184182 9.620103 10.906247 11.149148 10.136776 2.526354 4.347414 6.256491 0.000000 4.940022 2.470048 3.422887 4.159511 5.080675 2.655225 5.024169 6.456745 2.121266 6.406556 2.200579 1.098983 7.022574 2.693799 4.099899 4.868175 4.543866 4.768884 7.237244 3.096855 7.151723 0.000000 4.607442 6.107095 8.820852 3.959584 3.443287 5.464108 3.432486 2.169786 6.431865 2.186882 8.897205 7.758836 1.095482 10.214671 11.336442 11.268625 10.052757 4.355276 2.498499 6.245907 2.526140 8.117967 0.000000 6.756541 4.893121 3.428901 6.493806 7.220839 5.025304 7.448571 8.634277 4.083400 8.818626 2.183290 2.715358 9.346399 1.095378 2.185602 3.433292 3.858694 7.196378 9.286955 4.708214 9.584521 2.440287 10.438335 0.000000 8.192032 7.264509 3.940044 8.515656 8.965582 7.156554 9.633671 10.368062 5.927439 10.944727 3.447879 4.682194 11.276075 2.181090 1.095039 2.185648 3.433685 9.521621 10.837995 6.185828 11.798204 4.802848 12.341950 2.528614 0.000000 7.745764 8.182514 3.424618 8.762729 8.812759 7.674888 10.066400 10.112134 6.223905 11.218397 3.887892 5.356640 11.236416 3.435778 2.192938 1.094423 2.185274 10.224581 10.335893 6.027103 12.193754 5.952134 12.223053 4.360028 2.543830 0.000000 5.637218 7.179350 2.083556 7.104018 6.843334 6.340986 8.489391 8.020356 4.865233 9.464045 3.321237 4.531970 9.252152 3.860263 3.432492 2.188723 1.096715 8.877412 8.094722 4.286218 10.504035 5.477946 10.161574 4.954545 4.355531 2.525782 0.000000 0.989622 5.260331 4.993298 3.279443 1.984407 4.010352 4.418018 2.475250 3.793509 4.671813 5.577786 5.029348 3.877528 6.990168 7.773468 7.345512 6.002531 5.371023 2.268231 2.950544 5.748955 5.887117 4.576044 7.591972 8.854248 8.164187 5.894502 0.000000 1.3548207 0.1941801 0.1705954 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 40293 LenC2= 6700 LenP2D= 22123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.24D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.033346931078 -744.047598204922 -0.014251273843 -744.185301047585 -0.137702842664 -743.352436026788 0.832865020798 -744.195421867136 -0.842985840348 -744.276685345404 -0.081263478269 -744.285015671034 -0.008330325630 -744.286377940437 -0.001362269403 -744.286489465587 -0.000111525150 -744.286505143548 -0.000015677961 -744.286510559682 -0.000005416134 -744.286510235437 0.000000324245 -744.286510849129 -0.000000613692 -744.286510870052 -0.000000020923 -744.286510902056 -0.000000032005 -744.286510903845 -0.000000001789 -744.286510903862 -0.000000000017 -744.286510903909 -0.000000000046 -744.286510903897 0.000000000012 -744.286510904 19 7.414154310560e+02 -3.820007369313e+03 1.292112810834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24020033e-01 -8.77591718e-02 1.52365469e+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 27 28 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014502984 0.007777085 0.024582419 0.002749339 0.029746695 -0.073419234 -0.004174452 -0.006693202 0.006487506 -0.003785632 -0.001765153 -0.004610676 -0.004939266 -0.004314615 0.000427396 0.002566309 -0.023575883 0.062320938 0.000900400 0.001123997 -0.010823884 0.002485482 0.000666741 -0.002006283 -0.020297384 -0.013986727 0.010002731 -0.007251495 -0.001981976 -0.007787620 -0.009148964 0.000012847 -0.006281071 0.028271429 0.008215419 -0.005132894 -0.012172435 -0.004124721 0.003201724 -0.000980201 0.001611271 -0.004509042 0.009108537 0.008388879 -0.003463334 0.005446848 -0.004500789 0.006875756 -0.004985506 -0.004206106 0.002687279 0.001408097 0.000451787 0.001217618 -0.001035077 0.000073348 0.008324160 0.005184973 0.003088057 -0.003688121 -0.003307127 -0.001414360 -0.002899963 -0.004219732 0.002054988 0.000760184 -0.002784209 -0.000859615 0.001214085 -0.001380801 0.003055561 -0.003581569 0.002835175 0.002015967 -0.000563472 0.004313547 -0.001387940 0.003019974 0.000471667 0.000102560 -0.000052761 0.000217493 0.000425883 -0.002301848 0.073419234 0.013148840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.297496801630 -744.297684234716 -0.000187433086 -744.297684068914 0.000000165802 -744.297684659921 -0.000000591007 -744.297715060164 -0.000030400243 -744.297715039073 0.000000021091 -744.297715206295 -0.000000167222 -744.297715340307 -0.000000134012 -744.297715349661 -0.000000009354 -744.297715350187 -0.000000000525 -744.297715350216 -0.000000000030 -744.297715350251 -0.000000000034 -744.297715350 12 7.406429487083e+02 -3.791413484598e+03 1.278307502134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806558 -18.737142 -14.003211 -9.985746 -9.979099 -9.953354 -9.944415 -9.932536 -9.925492 -9.924474 -9.922919 -9.921651 -9.920517 -9.913157 -9.910375 -9.909248 -9.897390 -0.985833 -0.930165 -0.871390 -0.784498 -0.739280 -0.732409 -0.701289 -0.682609 -0.677586 -0.608058 -0.579186 -0.574397 -0.571197 -0.530937 -0.504530 -0.484576 -0.468886 -0.451366 -0.432037 -0.427302 -0.423138 -0.408660 -0.390886 -0.381395 -0.376630 -0.367396 -0.365773 -0.357535 -0.347660 -0.339270 -0.335675 -0.319135 -0.317842 -0.301125 -0.293915 -0.278678 -0.262976 -0.233972 -0.214059 -0.209989 -0.208189 -0.194923 -0.114092 -0.067925 -0.058230 -0.037745 -0.015500 0.022715 0.038379 0.082849 0.089148 0.095273 0.112141 0.118672 0.121838 0.127997 0.130242 0.134433 0.150820 0.159653 0.168553 0.175593 0.191198 0.201058 0.210073 0.213142 0.225138 0.226307 0.237524 0.249902 0.252844 0.255895 0.261295 0.266306 0.275395 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15.955436 15.954311 15.955932 15.953360 15.954436 15.953457 15.954214 15.955576 15.952524 2.576557 2.587617 1.820129 1.568658 1.677491 1.659298 1.676401 1.681250 1.722185 1.620056 1.542865 1.694171 1.591079 1.567217 1.455542 1.513444 1.128639 1.332723 1.392160 1.494016 1.414073 1.365015 1.283550 1.331601 1.272897 1.135817 1.573291 1.584102 1.874274 1.526319 1.518148 1.434325 1.636192 1.437876 1.914420 1.172985 1.281081 1.287776 1.451311 1.646942 1.877254 2.353014 1.636354 1.579442 1.481609 1.587439 1.590976 1.505785 1.739784 1.583592 1.823455 1.229085 1.903657 1.201322 1.200177 1.370014 1.271319 1.269191 1.563941 1.467591 1.725486 1.494197 1.652666 1.760505 1.299748 1.266847 1.424485 1.180201 1.414509 1.292346 1.305969 1.250746 1.227280 1.237570 1.510927 1.323469 1.547698 1.952841 1.414498 1.358716 1.349961 1.382716 2.184148 1.852929 1.536124 2.251344 1.623681 1.759962 1.442115 1.584186 1.876025 2.001872 1.503124 1.719790 1.589284 1.920165 1.896003 2.113442 1.632151 2.252607 2.171425 2.249784 1.609634 2.172996 1.626535 2.214667 1.690687 2.407154 2.510583 1.918217 2.444947 2.355437 2.681601 2.492356 3.125562 2.555768 2.140920 2.101046 2.529746 2.180406 2.520373 2.458957 2.437248 2.573799 2.641889 2.662592 2.457027 2.555337 2.945379 2.702749 2.875993 2.787678 2.870197 2.880468 2.679906 2.888758 2.791800 2.815770 2.943029 2.824719 2.867010 2.864523 2.816836 2.843319 2.733046 2.684641 2.817565 2.814121 2.707285 2.714017 2.730755 3.038586 2.918910 3.201624 3.257554 3.066795 5.154895 5.064237 57.412260 57.407167 57.410881 57.409180 57.404854 57.405204 57.401595 57.397584 57.394992 57.396004 57.390301 57.385033 57.382751 57.395908 80.070079 105.845579 105.844474 7.406429487083D+02 PT1820.600S 2018-01-19T04:10:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.441944 -0.202257 -0.037063 0.155325 0.215784 0.072543 -0.339818 -0.425217 -0.233102 -0.258531 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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 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|27 H 1S|2S|28 H 1S|2S 1.13230 0.85944 0.94702 0.90338 1.16778 1.29616 0.99325 0.41885 0.51461 0.21952 1.13253 0.85917 0.97386 0.86952 1.33396 0.98806 1.04165 0.46926 0.34655 0.24259 1.15977 0.83028 0.88993 0.75820 1.10601 0.86581 0.94456 0.20830 0.25151 0.03317 1.17433 0.81383 0.74831 0.48767 0.90645 0.81602 0.89058 -0.04177 0.21365 -0.16203 1.17448 0.81382 0.77286 0.36889 0.85153 0.81023 0.85467 0.00620 0.17136 -0.03999 1.17460 0.81373 0.78612 0.39598 0.92668 0.71159 0.83520 0.02912 0.16057 0.06741 1.17442 0.81398 0.75698 0.55926 0.90528 0.74266 0.95061 0.02454 0.20320 0.19111 1.17432 0.81412 0.74479 0.53426 0.89319 0.81911 0.92414 0.05265 0.26146 0.18357 1.17440 0.81387 0.75835 0.57090 0.89954 0.77185 0.93647 -0.00634 0.21427 0.15519 1.17437 0.81416 0.75048 0.53647 0.92106 0.78517 0.91239 0.09375 0.22307 0.04771 1.17442 0.81395 0.77059 0.38445 0.93460 0.78313 0.84889 -0.01078 0.16570 -0.03939 1.17443 0.81388 0.76088 0.55821 0.91931 0.75966 0.91341 0.00079 0.20523 0.14105 1.17445 0.81412 0.76006 0.52135 0.92645 0.75658 0.90968 0.12663 0.22184 -0.01056 1.17439 0.81406 0.75641 0.52429 0.91322 0.78562 0.91243 -0.00239 0.23020 0.19412 1.17444 0.81413 0.75872 0.52517 0.93789 0.76951 0.89001 0.11076 0.19626 0.02153 1.17441 0.81416 0.75782 0.51258 0.93035 0.78275 0.89367 0.09705 0.18471 0.02630 1.17444 0.81415 0.77065 0.49505 0.87682 0.78564 0.91604 0.14188 0.21369 0.18192 0.50834 0.20718 0.51286 0.27180 0.50425 0.16854 0.51512 0.25076 0.50956 0.22571 0.51530 0.25302 0.51359 0.24556 0.51480 0.24423 0.51323 0.25389 0.51650 0.24268 0.48102 0.15425 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.452311 -0.257166 -0.047555 0.152965 0.215959 0.099003 -0.322028 -0.401620 -0.288515 -0.258635 0.174428 -0.246851 -0.200593 -0.302355 -0.198429 -0.173811 -0.370282 0.284479 0.215341 0.327205 0.234112 0.264731 0.231678 0.240851 0.240971 0.232875 0.240827 0.364723 0.00000 2.83577937e-01 -4.10766103e-01 1.29711960e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7208 -1.0441 3.2969 3.5326 -60.9701 -101.6030 -91.8758 9.0591 -5.8380 -3.6741 23.8462 -16.7867 -7.0595 9.0591 -5.8380 -3.6741 40.5727 38.7734 63.1556 -2.7980 2.2810 24.6094 -11.1154 -5.6217 9.8630 -5.4396 -5569.1221 -335.7007 -934.6647 -152.8433 -215.1285 -432.6852 87.4713 -352.2182 65.3808 -1247.6245 -1117.2869 -218.7238 -52.7609 -143.0673 -106.7950 0 -744.2977154 6.986E-9 3.006E-5 17.7290399,-12.4805112,-5.2485287,6.7351902,-4.3403935,-2.7316175 C01 [X(C14H11N1O2)] 0.2835779 -0.4107661 1.2971196 @ 0.000002300 0.000000229 0.000012624 -0.000007095 0.000012292 -0.000028200 -0.000010980 0.000004179 -0.000027817 0.000006002 0.000025110 -0.000085881 -0.000072033 0.000011086 -0.000050169 0.000000256 -0.000050295 0.000139090 0.000030080 -0.000004348 0.000009310 0.000046330 -0.000008164 0.000068098 -0.000006761 0.000047640 -0.000072767 -0.000006833 -0.000007377 0.000046043 -0.000005166 -0.000037763 -0.000011518 -0.000000640 0.000004830 0.000027167 0.000011499 0.000016395 -0.000059808 0.000026068 0.000030608 0.000018913 -0.000020386 -0.000003253 -0.000004008 -0.000024772 -0.000020510 -0.000001081 0.000056109 0.000036892 0.000033002 -0.000009705 0.000002804 0.000000459 -0.000009700 0.000002761 -0.000027963 0.000008652 -0.000006110 -0.000008738 0.000005113 0.000002480 -0.000000273 -0.000006315 -0.000008950 -0.000003884 0.000002478 0.000000556 -0.000004937 -0.000006708 -0.000008614 0.000009367 -0.000001791 -0.000005015 0.000010914 -0.000006461 0.000001410 -0.000000275 -0.000001429 -0.000020751 -0.000008076 0.000001884 -0.000018122 0.000020410 214.1552999999999 AuxInfo=1/0/N:10,13,15,16,14,7,8,12,9,17,11,4,5,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:28OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s7;s3;s9s11;s8s10;s11;s14;s15;s3s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000241787 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:10,13,15,16,14,7,8,12,9,17,11,4,5,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:28OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s7;s3;s9s11;s8s10;s11;s14;s15;s3s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31267.inp" -scrdir="/scratch/" chk=000241787-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 000241787 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000044 0.123534 0.032683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.003288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.1653637472 192 452 192 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:10,13,15,16,14,7,8,12,9,17,11,4,5,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:28OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s7;s3;s9s11;s8s10;s11;s14;s15;s3s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.288046 0.000000 4.427651 5.131465 0.000000 2.448818 2.400859 5.360392 0.000000 1.404466 3.737286 5.404760 1.428372 0.000000 3.030236 1.279060 4.392816 1.509960 2.629061 0.000000 3.725526 2.758811 6.696868 1.425054 2.434236 2.489032 0.000000 2.439763 4.868582 6.732841 2.474958 1.418554 3.905926 2.803608 0.000000 2.848794 2.404252 2.906491 2.607395 3.145567 1.487533 3.855594 4.557437 0.000000 4.236311 4.160547 7.807025 2.481318 2.832143 3.812736 1.405050 2.443267 5.072962 0.000000 4.824125 4.295225 1.380559 5.120304 5.521262 3.864866 6.325499 6.925484 2.513207 7.578693 0.000000 4.130258 2.827747 2.449055 3.854320 4.509078 2.477321 4.959441 5.921454 1.368644 6.267525 1.468935 0.000000 3.730359 5.041222 7.819677 2.864144 2.454052 4.368912 2.434662 1.407751 5.355784 1.416251 7.836369 6.673240 0.000000 6.232074 5.122415 2.448791 6.350029 6.878338 4.976013 7.454037 8.291610 3.783501 8.769595 1.424231 2.504269 9.138919 0.000000 7.127197 6.505887 2.845007 7.566165 7.940730 6.264454 8.739667 9.333555 4.960968 10.016931 2.449994 3.793449 10.281373 1.410863 0.000000 6.848091 7.088630 2.449130 7.724990 7.848919 6.599943 9.010226 9.180132 5.162067 10.187570 2.794331 4.263248 10.261149 2.430546 1.413065 0.000000 5.571538 6.448624 1.357763 6.699741 6.654455 5.749006 8.046165 7.935117 4.263540 9.132348 2.346694 3.686143 9.080244 2.763983 2.430281 1.418449 0.000000 4.589479 2.328953 6.961917 2.146741 3.410406 2.597199 1.095050 3.898197 4.068729 2.184281 6.381791 4.942031 3.438649 7.358972 8.708669 9.144210 8.315914 0.000000 2.666545 5.854148 7.054018 3.464815 2.180453 4.803191 3.902111 1.098524 5.228699 3.439860 7.437345 6.588662 2.175633 8.839937 9.774396 9.471319 8.154833 4.996614 0.000000 2.113052 3.370481 2.602737 2.821552 2.831490 2.236702 4.210993 4.201608 1.091131 5.233694 2.765747 2.137174 5.226568 4.174823 5.138380 5.035998 3.907810 4.664008 4.677586 0.000000 5.330696 4.779165 8.800972 3.467661 3.926530 4.662417 2.173708 3.437382 6.008956 1.094409 8.489871 7.129930 2.184183 9.620102 10.906246 11.149147 10.136776 2.526355 4.347414 6.256491 0.000000 4.940022 2.470048 3.422887 4.159511 5.080674 2.655225 5.024169 6.456744 2.121266 6.406556 2.200579 1.098983 7.022574 2.693799 4.099899 4.868175 4.543865 4.768883 7.237244 3.096855 7.151722 0.000000 4.607441 6.107095 8.820852 3.959584 3.443287 5.464107 3.432486 2.169786 6.431865 2.186881 8.897205 7.758836 1.095482 10.214670 11.336442 11.268625 10.052757 4.355276 2.498500 6.245906 2.526139 8.117967 0.000000 6.756541 4.893121 3.428900 6.493805 7.220839 5.025304 7.448571 8.634276 4.083400 8.818625 2.183289 2.715358 9.346398 1.095377 2.185602 3.433291 3.858693 7.196377 9.286954 4.708214 9.584521 2.440287 10.438335 0.000000 8.192032 7.264509 3.940043 8.515656 8.965581 7.156554 9.633671 10.368061 5.927439 10.944726 3.447879 4.682194 11.276075 2.181090 1.095038 2.185647 3.433684 9.521620 10.837995 6.185828 11.798203 4.802848 12.341949 2.528614 0.000000 7.745764 8.182515 3.424617 8.762728 8.812758 7.674888 10.066401 10.112133 6.223905 11.218396 3.887893 5.356640 11.236415 3.435779 2.192938 1.094423 2.185273 10.224581 10.335893 6.027103 12.193754 5.952134 12.223052 4.360028 2.543830 0.000000 5.637219 7.179351 2.083556 7.104018 6.843334 6.340987 8.489392 8.020356 4.865233 9.464045 3.321238 4.531970 9.252152 3.860263 3.432493 2.188724 1.096715 8.877412 8.094722 4.286218 10.504035 5.477946 10.161574 4.954545 4.355531 2.525781 0.000000 0.989622 5.260331 4.993298 3.279444 1.984407 4.010351 4.418019 2.475250 3.793508 4.671812 5.577786 5.029348 3.877528 6.990168 7.773468 7.345512 6.002532 5.371023 2.268231 2.950543 5.748955 5.887117 4.576044 7.591972 8.854248 8.164187 5.894502 0.000000 C14H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:10,13,15,16,14,7,8,12,9,17,11,4,5,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:28OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s7;s3;s9s11;s8s10;s11;s14;s15;s3s16;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3548209 0.1941801 0.1705954 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= 40293 LenC2= 6700 LenP2D= 22123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.24D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.053233601403 -744.126411050451 -0.073177449048 -744.153853378738 -0.027442328286 -742.200631373084 1.953222005653 -744.083341365941 -1.882709992857 -744.273397152854 -0.190055786913 -744.291316289600 -0.017919136745 -744.297109193841 -0.005792904241 -744.297601741163 -0.000492547322 -744.297636511736 -0.000034770573 -744.297638344857 -0.000001833121 -744.297698772019 -0.000060427162 -744.297698771322 0.000000000697 -744.297698929297 -0.000000157976 -744.297699029428 -0.000000100130 -744.297699064351 -0.000000034924 -744.297699066077 -0.000000001725 -744.297699066158 -0.000000000081 -744.297699066184 -0.000000000026 -744.297699066162 0.000000000023 -744.297699066 20 7.406431139163e+02 -3.791414022284e+03 1.278307845554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255559. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.02D-15 1.15D-09 XBig12= 9.98D+02 2.27D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.02D-15 1.15D-09 XBig12= 1.66D+02 2.64D+00. 84 vectors produced by pass 2 Test12= 9.02D-15 1.15D-09 XBig12= 6.72D-01 7.70D-02. 84 vectors produced by pass 3 Test12= 9.02D-15 1.15D-09 XBig12= 4.04D-04 2.31D-03. 67 vectors produced by pass 4 Test12= 9.02D-15 1.15D-09 XBig12= 1.03D-07 2.71D-05. 13 vectors produced by pass 5 Test12= 9.02D-15 1.15D-09 XBig12= 7.20D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 9.02D-15 1.15D-09 XBig12= 1.55D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 418 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.369 -3.946 173.751 -4.563 -1.158 65.030 595.286 -16.304 407.125 -12.551 -4.515 98.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1424.400S 2018-01-19T04:16:08.000+01:00 -18.80655 -18.73714 -14.00321 -9.98574 -9.97910 -9.95335 -9.94441 -9.93253 -9.92549 -9.92447 -9.92291 -9.92165 -9.92050 -9.91316 -9.91036 -9.90924 -9.89739 -0.98583 -0.93016 -0.87139 -0.78449 -0.73928 -0.73241 -0.70129 -0.68261 -0.67758 -0.60806 -0.57919 -0.57439 -0.57120 -0.53093 -0.50453 -0.48457 -0.46889 -0.45136 -0.43204 -0.42730 -0.42313 -0.40866 -0.39088 -0.38139 -0.37662 -0.36739 -0.36577 -0.35753 -0.34766 -0.33927 -0.33567 -0.31913 -0.31784 -0.30111 -0.29391 -0.27868 -0.26298 -0.23397 -0.21406 -0.20998 -0.20819 -0.19492 -0.11409 -0.06792 -0.05823 -0.03774 -0.01550 0.02272 0.03838 0.08288 0.08915 0.09528 0.11214 0.11867 0.12184 0.12800 0.13025 0.13444 0.15082 0.15966 0.16855 0.17559 0.19121 0.20106 0.21009 0.21314 0.22515 0.22632 0.23754 0.24992 0.25285 0.25593 0.26132 0.26638 0.27541 0.28925 0.29447 0.30619 0.31168 0.31817 0.31881 0.32805 0.33493 0.34497 0.35125 0.35666 0.35858 0.36211 0.36266 0.36728 0.37636 0.37993 0.38900 0.39333 0.39602 0.40522 0.41320 0.41479 0.41756 0.43681 0.44390 0.45064 0.46934 0.47227 0.49124 0.50673 0.51533 0.52153 0.53779 0.54307 0.55872 0.56929 0.57761 0.60301 0.60946 0.61909 0.64435 0.64607 0.65984 0.67192 0.68700 0.70305 0.70892 0.71260 0.73783 0.78718 0.81315 0.83627 0.84237 0.85178 0.87922 0.90510 0.90655 0.92506 0.92958 0.94859 0.96331 0.98306 0.99546 1.01163 1.05741 1.07084 1.11345 1.12487 1.12964 1.14523 1.16622 1.17161 1.21166 1.25520 1.29396 1.37583 1.40469 1.43278 1.45749 1.49621 1.68318 1.73115 22.25453 22.38874 22.47040 22.49587 22.51912 22.56350 22.56862 22.61195 22.63498 22.65875 22.69866 22.72952 22.76739 22.77734 31.53205 41.51044 41.56178 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.452311 -0.257190 -0.047601 0.152906 0.216079 0.099071 -0.322170 -0.401653 -0.288434 -0.258640 0.174522 -0.246865 -0.200619 -0.302363 -0.198419 -0.173823 -0.370272 0.284536 0.215352 0.327157 0.234097 0.264724 0.231684 0.240848 0.240973 0.232873 0.240820 0.364718 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 N C C C C C C C C C C C C C C -0.087593 -0.257190 -0.047601 0.152906 0.216079 0.099071 -0.037635 -0.186301 0.038723 -0.024543 0.174522 0.017859 0.031065 -0.061515 0.042553 0.059049 -0.129451 0.00000 -3.68194363e-01 1.33976695e+00 -3.36175998e-02 3.29369122e+02 -3.94604667e+00 1.73751146e+02 -4.56302674e+00 -1.15826589e+00 6.50296872e+01 -6.3890 -0.7341 0.0006 0.0007 0.0009 5.4026 16.8957 29.3539 53.7186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6210 29.3473 53.7051 84.3104 114.9425 148.2925 192.2560 213.4860 247.4027 254.1283 297.6178 360.5242 381.1415 402.6972 432.4939 448.2074 501.6277 522.9843 536.3787 545.9203 591.1411 615.8003 647.5723 667.3407 741.1800 749.0837 762.9633 772.9072 795.7610 823.2373 854.4754 884.8136 895.9099 931.5311 959.8616 962.0202 963.6864 998.5730 999.0180 1013.9397 1019.8237 1037.8511 1053.7654 1076.5027 1089.6749 1153.9457 1165.7029 1172.4019 1191.1365 1211.1123 1239.0609 1285.3594 1294.5515 1307.2201 1312.5105 1333.3876 1390.6897 1409.9837 1429.0049 1453.4202 1480.8047 1509.2551 1553.2399 1572.9039 1591.7003 1609.4703 1638.4618 3108.3183 3112.2560 3123.4958 3137.2608 3140.4082 3153.0228 3153.2258 3170.4206 3171.7880 3197.1431 3573.1722 5.4377 4.9308 5.6500 5.8897 4.7942 3.7975 5.0020 7.0278 3.3479 4.0653 7.2003 6.9614 1.1304 3.3074 3.4355 5.1996 2.8109 3.5510 6.0645 5.3469 6.9534 7.2349 6.3522 3.7520 2.2992 2.0543 1.3261 6.5902 2.5780 6.3323 1.4804 4.3043 1.3373 1.8956 1.3687 1.5168 6.5290 1.3482 1.3378 2.3812 1.4120 2.4010 2.1654 2.0558 1.6244 1.2426 1.0780 1.0705 1.4550 2.4411 2.5491 1.5075 3.7463 1.4198 2.0990 3.0190 6.8148 1.9366 2.5630 2.3510 2.4833 9.1694 5.2122 5.7626 6.5012 6.4854 5.9093 1.0890 1.0903 1.0889 1.0885 1.0880 1.0943 1.0928 1.1002 1.1014 1.0915 1.0659 0.0009 0.0025 0.0096 0.0247 0.0373 0.0492 0.1089 0.1887 0.1207 0.1547 0.3758 0.5331 0.0967 0.3160 0.3786 0.6154 0.4167 0.5722 1.0280 0.9389 1.4316 1.6165 1.5695 0.9845 0.7442 0.6792 0.4548 2.3195 0.9618 2.5285 0.6369 1.9855 0.6324 0.9691 0.7430 0.8271 3.5724 0.7921 0.7867 1.4423 0.8653 1.5237 1.4167 1.4037 1.1364 0.9749 0.8630 0.8669 1.2163 2.1096 2.3058 1.4674 3.6990 1.4295 2.1304 3.1625 7.7654 2.2683 3.0837 2.9260 3.2083 12.3060 7.4088 8.3999 9.7043 9.8981 9.3467 6.1989 6.2223 6.2593 6.3124 6.3218 6.4098 6.4015 6.5157 6.5285 6.5733 8.0181 0.1015 5.4497 2.2630 0.0150 0.3734 0.7468 0.8314 1.2763 0.6653 4.4724 4.0960 5.7368 123.2577 8.8448 0.6810 13.7783 14.8668 8.3778 6.4075 8.0116 37.9939 0.7121 2.5840 6.4214 20.8261 5.0197 130.8676 8.5606 22.8532 21.5150 0.1837 8.0892 0.1578 0.0426 1.0454 1.5541 2.3254 1.9699 1.6428 54.6716 53.9619 3.8640 5.2300 108.1246 6.8903 31.6898 2.9031 10.6269 24.4252 109.6155 7.9859 35.5994 19.2667 1.1095 111.6360 245.7100 14.6487 41.8155 82.6497 61.7295 15.6163 133.9741 33.5159 34.9552 32.7642 140.9411 118.0250 12.2872 1.9573 21.5570 3.0082 9.4922 21.5435 4.9466 39.5290 26.1931 13.9364 36.7936 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.06 0.32 0.01 0.00 0.14 0.02 -0.01 -0.14 0.00 -0.01 0.01 0.00 -0.02 0.12 0.00 -0.01 0.07 -0.02 0.02 -0.16 -0.02 0.00 0.04 0.01 -0.01 0.02 -0.03 0.04 -0.25 0.01 0.00 0.01 0.00 0.00 0.07 -0.03 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