Gaussian 09 GINC-KIMIK2025 CBGUSER 000263710 EM64L-G09RevD.01 6-Mar-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 190.13389999999993 0 1 AuxInfo=1/0/N:10,7,6,15,13,14,11,12,5,4,8,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s3;s1s2s3;s5;s8;s8;s11;s12;s13s14;s4;s6;s6;s6;s7;s7;s7;s3;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27318.inp" -scrdir="/scratch/" chk=000263710.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 000263710 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 4 9 9 8 9 23 5 6 16 7 10 17 18 19 20 21 22 11 12 24 25 13 26 14 27 15 28 15 29 30 1.4824 1.3832 1.2115 1.4317 1.3994 1.0241 1.5173 1.5182 1.1169 1.493 1.3343 1.0988 1.0976 1.0971 1.0989 1.0975 1.1014 1.4102 1.4051 1.08 1.0802 1.3955 1.0864 1.3954 1.095 1.3986 1.0899 1.3989 1.0905 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 8 8 9 1 1 1 5 5 6 4 4 7 4 4 4 17 17 18 5 5 5 20 20 21 3 3 11 1 1 2 5 5 24 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 9 23 23 5 6 16 6 16 16 7 10 10 17 18 19 18 19 19 20 21 22 21 22 22 11 12 12 2 3 3 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 116.671 124.808 117.684 117.5031 106.6482 103.8526 107.998 113.3589 112.1841 112.1493 116.312 120.2883 123.3923 111.3862 111.3483 111.1674 106.8848 107.7692 108.0894 110.9629 112.4078 111.1369 107.4416 107.2875 107.3622 117.0886 122.1819 120.7294 124.0149 106.6859 129.2954 124.08 123.2877 112.6302 119.0653 121.0407 119.8941 119.0786 120.6397 120.2816 120.6369 119.4766 119.8865 120.7409 119.3489 119.9102 119.7489 120.1238 120.1272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 9 9 23 23 8 8 23 23 1 1 6 6 16 16 1 1 1 5 5 5 16 16 16 4 4 4 10 10 10 4 4 7 7 3 3 12 12 3 3 11 11 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 9 9 8 8 8 8 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 6 16 2 3 11 12 11 12 1 2 1 2 7 10 7 10 7 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 24 25 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 104.9206 -135.0811 -15.8451 3.6011 -177.0553 179.1143 -1.0007 -0.0592 179.8257 -178.9375 0.3594 0.2374 179.5343 45.9285 -135.0267 -67.7346 111.3102 163.9769 -16.9783 -50.2021 69.0053 -170.4079 65.1337 -175.6589 -55.0721 -166.5599 -47.3524 73.2343 81.0536 -158.6041 -38.2411 -97.9585 22.3838 142.7468 1.5921 -178.9793 -179.4334 -0.0048 179.8663 -0.1283 -0.0204 179.985 -179.8677 0.1019 0.0131 179.9827 0.0184 -179.9879 -179.987 0.0067 -0.0037 179.9869 -179.9734 0.0172 -0.0092 179.997 179.9971 0.0033 0.0017 179.9955 -179.9888 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6500 LenP2D= 21449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.36D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00292 0.00567 0.00667 0.01270 0.01327 0.01481 0.01711 0.01783 0.01903 0.02003 0.02052 0.02084 0.02105 0.02110 0.02119 0.02128 0.02131 0.02920 0.03018 0.04660 0.05649 0.05759 0.06059 0.07001 0.07198 0.07336 0.08626 0.14232 0.15688 0.15961 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16019 0.16026 0.16065 0.16200 0.18005 0.19325 0.21974 0.22001 0.23023 0.23544 0.24913 0.24957 0.25289 0.25532 0.27888 0.30591 0.31668 0.32450 0.32772 0.33445 0.33614 0.33801 0.33879 0.33986 0.34049 0.34414 0.34712 0.34780 0.34850 0.35166 0.35298 0.35981 0.36444 0.37022 0.40941 0.41535 0.43672 0.44285 0.44602 0.45689 0.45926 0.47104 0.50050 0.51142 0.58793 0.87275 RFO step: Lambda=-1.53474914D-07. 1 2 3 0.00170352 0.00000191 0.00000000 0.00000174 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.85865 2.66782 2.37281 2.68722 2.61964 1.93184 2.88302 2.89544 2.08713 2.86597 2.56769 2.08516 2.08496 2.08785 2.09231 2.08437 2.09047 2.68578 2.68371 2.07144 2.07212 2.66334 2.07446 2.66760 2.06328 2.67312 2.07054 2.67174 2.07096 2.06934 2.02218 2.23414 2.04762 2.00128 1.89370 1.83698 1.86541 2.00851 1.91190 1.94010 2.04880 2.08735 2.14701 1.94385 1.92357 1.91790 1.88950 1.89311 1.89485 1.94693 1.94162 1.92921 1.88342 1.86709 1.89292 2.04696 2.14563 2.09060 2.18048 1.87435 2.22823 2.12118 2.12247 2.03945 2.09836 2.09228 2.09254 2.08072 2.08734 2.11513 2.10017 2.08474 2.09827 2.11686 2.07483 2.09149 2.07966 2.10066 2.10287 1.62954 -2.49505 -0.43075 0.11766 -3.03983 3.12277 -0.01952 0.00083 -3.14146 -3.09843 0.02670 0.02395 -3.13410 1.13694 -1.99638 -0.91507 2.23479 -3.11573 0.03413 -1.00768 1.08979 -3.10591 1.07606 -3.10966 -1.02217 -3.02104 -0.92357 1.16392 1.15869 -3.02044 -0.91637 -1.99147 0.11258 2.21666 0.02026 -3.13639 -3.11258 0.01395 3.14133 -0.00132 0.00041 3.14095 3.14137 -0.00095 -0.00094 3.13992 0.00032 3.14133 -3.14022 0.00079 0.00075 -3.14139 -3.14009 0.00095 -0.00051 3.14128 -3.14151 0.00028 -0.00003 3.14136 -3.14107 0.00032 -0.00005 0.00000 0.00017 0.00002 -0.00004 0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00007 -0.00003 -0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00003 -0.00007 -0.00001 0.00007 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00009 -0.00016 -0.00003 0.00002 -0.00011 0.00004 -0.00001 -0.00002 0.00003 0.00005 0.00002 -0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00006 0.00006 -0.00004 0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00032 0.00007 0.00005 -0.00012 0.00003 0.00006 0.00003 -0.00025 -0.00003 0.00018 0.00006 -0.00008 0.00002 -0.00018 0.00007 -0.00010 0.00008 0.00005 0.00010 -0.00001 -0.00003 -0.00009 0.00005 -0.00006 0.00014 -0.00001 0.00005 -0.00004 -0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00003 0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00132 0.00108 0.00133 -0.00017 -0.00004 -0.00027 -0.00028 0.00005 0.00004 0.00023 0.00037 -0.00008 0.00006 -0.00085 -0.00114 -0.00079 -0.00107 -0.00082 -0.00110 0.00129 0.00131 0.00141 0.00122 0.00124 0.00134 0.00114 0.00116 0.00126 -0.00090 -0.00086 -0.00076 -0.00061 -0.00057 -0.00046 0.00068 0.00055 0.00038 0.00025 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00005 -0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00005 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00014 0.00007 -0.00010 0.00003 -0.00002 0.00019 0.00002 0.00002 -0.00002 -0.00005 -0.00009 -0.00002 -0.00006 -0.00009 -0.00003 0.00001 0.00002 -0.00011 -0.00014 -0.00004 -0.00004 -0.00003 0.00001 -0.00003 -0.00003 -0.00007 -0.00002 -0.00004 0.00019 0.00014 -0.00007 -0.00007 -0.00007 0.00005 -0.00010 -0.00005 0.00014 0.00001 -0.00003 0.00001 0.00002 -0.00010 0.00011 -0.00006 -0.00002 0.00004 0.00002 0.00021 -0.00003 -0.00020 0.00004 -0.00002 0.00001 0.00002 0.00006 -0.00008 -0.00016 -0.00003 0.00018 -0.00008 -0.00008 0.00017 0.00004 -0.00006 0.00002 0.00003 -0.00006 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00108 -0.00114 -0.00115 -0.00065 -0.00100 -0.00012 -0.00045 -0.00027 -0.00060 -0.00027 -0.00064 -0.00012 -0.00049 0.00004 -0.00012 0.00005 -0.00010 -0.00004 -0.00020 0.00160 0.00159 0.00165 0.00151 0.00150 0.00157 0.00168 0.00167 0.00173 -0.00168 -0.00151 -0.00166 -0.00151 -0.00134 -0.00149 -0.00042 0.00047 -0.00059 0.00030 -0.00031 -0.00025 0.00001 0.00007 0.00032 0.00038 -0.00001 0.00004 0.00003 0.00003 -0.00003 -0.00004 -0.00002 0.00002 -0.00007 -0.00003 -0.00006 -0.00002 -0.00006 -0.00002 0.00006 0.00002 0.00002 -0.00002 -0.00005 0.00004 0.00024 -0.00009 -0.00013 0.00005 -0.00014 0.00023 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00004 -0.00002 -0.00008 -0.00001 0.00002 0.00003 -0.00005 -0.00008 -0.00008 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00008 0.00000 -0.00002 -0.00013 0.00021 -0.00002 -0.00019 -0.00005 0.00011 -0.00007 -0.00030 0.00011 0.00020 0.00003 -0.00006 0.00004 -0.00027 0.00018 -0.00016 0.00006 0.00009 0.00012 0.00020 -0.00006 -0.00030 0.00009 -0.00008 0.00015 0.00000 0.00012 -0.00012 -0.00018 0.00002 0.00016 -0.00008 -0.00011 0.00020 0.00009 -0.00010 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00004 0.00004 -0.00007 0.00003 -0.00003 0.00001 0.00002 0.00025 -0.00007 0.00018 -0.00082 -0.00104 -0.00039 -0.00073 -0.00022 -0.00055 -0.00004 -0.00027 -0.00020 -0.00044 -0.00081 -0.00126 -0.00073 -0.00118 -0.00086 -0.00131 0.00289 0.00290 0.00306 0.00273 0.00274 0.00291 0.00282 0.00283 0.00299 -0.00258 -0.00237 -0.00242 -0.00212 -0.00191 -0.00196 0.00026 0.00102 -0.00021 0.00056 -0.00030 -0.00024 0.00002 0.00008 0.00030 0.00033 -0.00004 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00006 -0.00002 -0.00006 -0.00001 0.00005 0.00000 0.00003 -0.00002 2.85860 2.66786 2.37305 2.68714 2.61951 1.93190 2.88288 2.89567 2.08714 2.86597 2.56770 2.08516 2.08489 2.08782 2.09229 2.08429 2.09046 2.68580 2.68374 2.07139 2.07204 2.66326 2.07446 2.66757 2.06328 2.67312 2.07051 2.67166 2.07096 2.06931 2.02205 2.23435 2.04759 2.00109 1.89365 1.83709 1.86533 2.00822 1.91202 1.94029 2.04882 2.08728 2.14705 1.94358 1.92374 1.91774 1.88956 1.89320 1.89497 1.94713 1.94156 1.92891 1.88352 1.86701 1.89307 2.04696 2.14574 2.09048 2.18030 1.87437 2.22838 2.12110 2.12236 2.03965 2.09845 2.09218 2.09255 2.08075 2.08730 2.11513 2.10016 2.08472 2.09830 2.11690 2.07476 2.09152 2.07963 2.10067 2.10289 1.62979 -2.49512 -0.43057 0.11684 -3.04087 3.12238 -0.02024 0.00061 3.14117 -3.09846 0.02643 0.02375 -3.13454 1.13613 -1.99764 -0.91580 2.23361 -3.11659 0.03282 -1.00479 1.09269 -3.10285 1.07879 -3.10692 -1.01926 -3.01822 -0.92075 1.16691 1.15611 -3.02281 -0.91878 -1.99359 0.11068 2.21470 0.02052 -3.13536 -3.11279 0.01451 3.14103 -0.00156 0.00043 3.14103 -3.14151 -0.00063 -0.00098 3.13991 0.00035 3.14135 -3.14025 0.00075 0.00076 -3.14136 -3.14012 0.00095 -0.00057 3.14127 -3.14157 0.00027 0.00002 3.14136 -3.14104 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000024 0.007014 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.141254e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 4 9 9 8 9 23 5 6 16 7 10 17 18 19 20 21 22 11 12 24 25 13 26 14 27 15 28 15 29 30 1.5127 1.4117 1.2556 1.422 1.3863 1.0223 1.5256 1.5322 1.1045 1.5166 1.3588 1.1034 1.1033 1.1048 1.1072 1.103 1.1062 1.4213 1.4202 1.0962 1.0965 1.4094 1.0978 1.4116 1.0918 1.4146 1.0957 1.4138 1.0959 1.095 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 8 8 9 1 1 1 5 5 6 4 4 7 4 4 4 17 17 18 5 5 5 20 20 21 3 3 11 1 1 2 5 5 24 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 9 23 23 5 6 16 6 16 16 7 10 10 17 18 19 18 19 19 20 21 22 21 22 22 11 12 12 2 3 3 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 115.8623 128.0068 117.3198 114.6648 108.5011 105.2512 106.8799 115.0793 109.544 111.1594 117.3875 119.5961 123.0146 111.3745 110.2123 109.8875 108.2604 108.4672 108.5668 111.5507 111.2463 110.5357 107.9122 106.9761 108.4561 117.282 122.9354 119.7826 124.9323 107.3926 127.668 121.5347 121.6084 116.8516 120.2272 119.8788 119.8939 119.2162 119.5957 121.1881 120.3311 119.447 120.2219 121.2871 118.8791 119.8338 119.1558 120.3588 120.4855 -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 = -0.0001|-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 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 9 9 9 4 4 9 9 23 23 8 8 23 23 1 1 6 6 16 16 1 1 1 5 5 5 16 16 16 4 4 4 10 10 10 4 4 7 7 3 3 12 12 3 3 11 11 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 9 9 8 8 8 8 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 6 16 2 3 11 12 11 12 1 2 1 2 7 10 7 10 7 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 24 25 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 93.366 -142.9561 -24.68 6.7411 -174.1695 178.9217 -1.1183 0.0478 180.0077 -177.5268 1.53 1.3723 -179.5709 65.1421 -114.3844 -52.4296 128.0438 -178.5181 1.9554 -57.7359 62.4401 -177.9554 61.6535 -178.1705 -58.5659 -173.0929 -52.9169 66.6876 66.388 -173.0585 -52.504 -114.1029 6.4506 127.0051 1.1608 -179.7019 -178.3379 0.7994 179.9848 -0.0754 0.0235 179.9633 -180.0127 -0.0547 -0.0537 179.9043 0.0183 179.9848 -179.9214 0.045 0.0432 -179.9881 -179.9141 0.0546 -0.0292 179.9823 -179.9954 0.0161 -0.0018 179.9867 -179.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:10,7,6,15,13,14,11,12,5,4,8,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s3;s1s2s3;s5;s8;s8;s11;s12;s13s14;s4;s6;s6;s6;s7;s7;s7;s3;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292584 0.000000 2.232343 2.360857 0.000000 1.482449 2.746104 3.619880 0.000000 2.405971 3.612536 4.356836 1.517302 0.000000 2.362254 3.949364 4.489662 1.518182 2.536482 0.000000 2.818480 4.534724 4.533699 2.557230 1.492980 3.170833 0.000000 3.617198 2.993429 1.431682 4.918970 5.631094 5.840013 5.849882 0.000000 1.383229 1.211499 1.399440 2.439639 3.317828 3.516547 3.893748 2.509087 0.000000 3.535238 4.095458 5.305051 2.474781 1.334258 3.497621 2.490367 6.438280 4.152454 0.000000 4.629237 4.381609 2.424293 6.043336 6.687646 6.828502 6.654815 1.410219 3.746187 7.589270 0.000000 4.319230 2.876318 2.483335 5.369638 6.102027 6.423955 6.590023 1.405120 2.979242 6.675261 2.447067 0.000000 5.936863 5.345724 3.705386 7.304370 7.946006 8.136760 7.967665 2.418279 4.921939 8.756902 1.395463 2.806161 0.000000 5.700514 4.215075 3.742914 6.763386 7.464963 7.803681 7.913774 2.413964 4.372424 7.986510 2.803892 1.395371 2.419626 0.000000 6.391661 5.286060 4.224158 7.619757 8.290979 8.569698 8.528795 2.793435 5.180399 8.938370 2.427468 2.428872 1.398612 1.398877 0.000000 2.113826 2.261016 3.841992 1.116881 2.197583 2.197925 3.505048 4.947245 2.474835 2.634401 6.215758 5.105791 7.363441 6.464281 7.476687 0.000000 2.530516 4.552566 4.546640 2.174623 2.853303 1.098840 2.933212 5.953404 3.853131 4.008354 6.759431 6.748244 8.122028 8.112312 8.724343 3.106660 0.000000 2.688381 3.944196 4.498307 2.173180 3.488844 1.097564 4.179742 5.742505 3.585679 4.387130 6.723305 6.267326 7.976249 7.599671 8.366163 2.480392 1.764281 0.000000 3.342439 4.719230 5.520754 2.170572 2.772191 1.097101 3.503568 6.859000 4.454196 3.416241 7.890529 7.357891 9.189531 8.741176 9.572616 2.638265 1.773951 1.776528 0.000000 3.417495 5.351379 5.284457 3.002599 2.147191 3.083200 1.098882 6.661925 4.666311 3.078524 7.403447 7.475830 8.757461 8.817618 9.394256 4.025895 2.616124 4.132034 3.225926 0.000000 3.706450 5.144642 5.144257 3.482178 2.163943 4.228956 1.097482 6.344655 4.585265 2.679510 7.098758 7.036068 8.348965 8.295905 8.888573 4.294633 4.018412 5.248593 4.462551 1.770583 0.000000 2.347254 4.248421 3.726637 2.697756 2.151294 3.319705 1.101425 5.040073 3.377378 3.317558 5.711483 5.938692 7.046362 7.229199 7.716313 3.690265 2.915022 4.165897 3.943240 1.772011 1.771733 0.000000 2.307462 3.221062 1.024132 3.788871 4.433605 4.436093 4.298925 2.112100 2.081101 5.540493 2.573383 3.383399 3.964193 4.525342 4.762623 4.271224 4.243811 4.509635 5.497847 4.927994 4.935394 3.342306 0.000000 3.920747 3.967666 5.606181 2.736604 2.135772 3.753197 3.493947 6.636752 4.319357 1.079987 7.895158 6.668819 8.991289 7.948321 9.021784 2.443323 4.495954 4.462196 3.580812 4.043982 3.749380 4.228469 5.998636 0.000000 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 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3.655940 0.000000 2.465885 3.531142 4.343899 1.525628 0.000000 2.419794 4.105273 4.614323 1.532200 2.580085 0.000000 3.091121 4.703364 4.858155 2.599295 1.516606 3.116555 0.000000 3.645497 3.031939 1.422016 4.969531 5.599818 5.980472 6.157488 0.000000 1.411748 1.255636 1.386251 2.478818 3.278542 3.633971 4.130289 2.524176 0.000000 3.466728 3.688791 5.010031 2.494271 1.358765 3.666498 2.528222 6.077604 3.854994 0.000000 4.636545 4.427836 2.427934 6.078467 6.666765 6.944826 6.984046 1.421253 3.757034 7.256815 0.000000 4.409288 2.956463 2.496989 5.484593 6.089374 6.634540 6.893147 1.420160 3.049450 6.287726 2.458036 0.000000 5.975762 5.429130 3.728414 7.375848 7.941289 8.290230 8.308139 2.454209 4.968158 8.414422 1.409380 2.836225 0.000000 5.799268 4.318552 3.767096 6.896078 7.464989 8.032239 8.230851 2.442668 4.456459 7.599260 2.815140 1.411635 2.438964 0.000000 6.474788 5.394755 4.259875 7.738014 8.299635 8.778742 8.871702 2.839235 5.260230 8.574325 2.449669 2.462635 1.414554 1.413826 0.000000 2.116239 2.338263 3.858961 1.104463 2.162116 2.188416 3.524391 5.001003 2.507926 2.570304 6.255248 5.239456 7.451377 6.625848 7.620230 0.000000 2.650338 4.752502 4.765607 2.190329 2.877255 1.103421 2.843908 6.177507 4.032673 4.149110 6.965213 7.025483 8.356504 8.404711 9.005481 3.108226 0.000000 2.673188 4.139711 4.591954 2.175561 3.520676 1.103312 4.148299 5.874328 3.694184 4.523145 6.813433 6.500201 8.116362 7.855208 8.585000 2.488470 1.788228 0.000000 3.399649 4.797262 5.617942 2.172566 2.831596 1.104844 3.401138 6.963663 4.527877 3.679665 7.988632 7.512679 9.319185 8.916283 9.741769 2.571819 1.791802 1.792834 0.000000 3.617722 5.448942 5.588935 2.944347 2.181651 2.895697 1.107200 6.954473 4.844638 3.226749 7.743115 7.747539 9.108185 9.110648 9.731536 3.911177 2.422884 3.959802 2.979437 0.000000 4.021312 5.343715 5.555078 3.537108 2.174646 4.165411 1.102999 6.750579 4.877190 2.661756 7.549997 7.417558 8.812866 8.699144 9.338280 4.330119 3.918324 5.216239 4.318358 1.787095 0.000000 2.742419 4.596672 4.217247 2.827261 2.168155 3.344948 1.106231 5.505392 3.777779 3.284525 6.171204 6.409329 7.512090 7.705477 8.201265 3.839461 2.873416 4.226457 3.921505 1.779007 1.792460 0.000000 2.273802 3.217897 1.022286 3.781313 4.431903 4.505921 4.644537 2.097994 2.037042 5.310273 2.567309 3.391768 3.973225 4.540446 4.786285 4.238476 4.422705 4.516043 5.568638 5.279514 5.383090 3.835911 0.000000 3.707152 3.296012 5.077019 2.714148 2.146110 3.947697 3.531887 6.018276 3.806806 1.096160 7.311521 6.002550 8.387138 7.281439 8.383581 2.316283 4.656400 4.612455 3.924748 4.172841 3.754215 4.200090 5.557135 0.000000 4.385925 4.605705 5.792576 3.511290 2.147172 4.585805 2.780436 6.796858 4.754084 1.096518 7.912383 6.995317 9.031201 8.244402 9.188284 3.666543 4.928455 5.517939 4.512599 3.489611 2.455055 3.608227 6.050992 1.868081 0.000000 4.590514 4.927912 2.638440 6.092784 6.660483 6.796351 6.759858 2.186206 4.022438 7.415867 1.097755 3.452455 2.175686 3.912894 3.442922 6.448035 6.648089 6.691147 7.875061 7.435405 7.351190 5.839070 2.328851 7.612237 8.051989 0.000000 4.170280 2.238701 2.743416 4.991979 5.591987 6.219884 6.588243 2.177284 2.759509 5.630561 3.445170 1.091840 3.928036 2.186580 3.455478 4.567711 6.755988 6.111472 6.993487 7.439643 7.104084 6.272369 3.752682 5.200211 6.369588 4.351333 0.000000 6.798934 6.462029 4.596153 8.247485 8.793076 9.081496 9.029423 3.443281 5.906140 9.333335 2.169150 3.931877 1.095680 3.436133 2.182147 8.402618 9.051296 8.899796 10.138286 9.797790 9.518936 8.158484 4.657002 9.372548 9.919353 2.495154 5.023667 0.000000 6.525906 4.745029 4.655980 7.476654 8.020390 8.663973 8.907417 3.431415 5.132111 7.995815 3.911033 2.165185 3.433860 1.095905 2.177507 7.069183 9.135785 8.477324 9.476257 9.807062 9.335501 8.478497 5.507626 7.553275 8.617317 5.008788 2.506456 4.345474 0.000000 7.567811 6.409090 5.354823 8.817292 9.362480 9.863955 9.937168 3.934277 6.339272 9.587468 3.442738 3.453385 2.183084 2.183780 1.095045 8.666631 10.097924 9.649928 10.821262 10.811269 10.371465 9.264186 5.861833 9.365272 10.171494 4.347932 4.360181 2.519516 2.514571 0.000000 1.5057301 0.2449933 0.2364194 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6477 LenP2D= 21325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.239380955301 -670.228879608542 0.010501346759 -670.476245445158 -0.247365836616 -670.434642312077 0.041603133081 -670.566159321140 -0.131517009062 -670.596834131699 -0.030674810559 -670.597532644385 -0.000698512687 -670.597719761820 -0.000187117434 -670.597736558343 -0.000016796523 -670.597738786543 -0.000002228200 -670.597738679551 0.000000106992 -670.597739267391 -0.000000587840 -670.597739334756 -0.000000067365 -670.597739368053 -0.000000033296 -670.597739370909 -0.000000002856 -670.597739371059 -0.000000000150 -670.597739371072 -0.000000000013 -670.597739371 17 6.679232302597e+02 -3.448289464806e+03 1.167280658158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45537557e-01 -7.12861661e-01 -6.18629424e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002584551 -0.011313870 -0.005291158 0.007240740 0.047213391 0.043566103 0.006996977 0.008886708 0.007575304 -0.000924399 0.001133923 0.002944922 0.007877090 -0.008267467 0.005493080 -0.007304182 -0.007543245 0.004645646 0.001215255 -0.004951324 -0.012024525 -0.019045235 -0.008567850 -0.005999083 0.009050308 -0.045003212 -0.043759572 -0.007664822 0.019675548 0.003516389 -0.001302039 0.000658191 0.000690898 -0.008049805 0.008753571 0.008860213 0.007040824 -0.006298075 -0.006542867 0.004470015 0.005423643 0.004609035 0.011072505 0.003139632 0.001747683 -0.003948290 -0.002908627 -0.007302025 0.000035982 -0.000532389 -0.003989762 0.002700338 -0.000728688 0.003749778 -0.004314566 0.002168644 0.001671343 -0.003765825 -0.004698119 -0.001211504 -0.002225317 0.003751942 -0.001442605 0.000703856 -0.001032381 0.000384481 -0.002202543 0.002830726 0.002920005 0.003016147 0.000846442 0.012999086 -0.004778070 0.003204422 -0.011714020 -0.003426636 -0.004804324 -0.004054074 0.001056960 -0.002380251 -0.002329119 0.002677003 -0.002123543 -0.002224815 0.000873251 0.002531983 0.002230557 0.005509029 0.000934597 0.000280606 0.047213391 0.011160782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.608676312116 -670.608717521846 -0.000041209730 -670.608717504141 0.000000017706 -670.608717609693 -0.000000105553 -670.608717628169 -0.000000018476 -670.608717631109 -0.000000002940 -670.608717631209 -0.000000000101 -670.608717631237 -0.000000000028 -670.608717631228 0.000000000009 -670.608717631 9 6.672429100933e+02 -3.427429410917e+03 1.157296226332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797645 -18.750994 -14.046488 -10.049429 -9.962458 -9.957805 -9.916977 -9.910517 -9.909207 -9.905496 -9.902144 -9.899459 -9.894008 -9.892230 -9.892006 -1.005909 -0.926805 -0.872535 -0.771969 -0.743169 -0.688155 -0.677061 -0.668932 -0.623695 -0.596594 -0.565846 -0.554711 -0.519422 -0.500082 -0.476389 -0.473739 -0.438907 -0.424851 -0.407131 -0.401248 -0.390807 -0.390000 -0.386341 -0.372694 -0.369742 -0.355542 -0.352383 -0.346164 -0.335036 -0.325867 -0.319776 -0.308099 -0.304126 -0.294391 -0.275030 -0.249520 -0.231055 -0.226491 -0.224801 -0.195311 -0.043687 -0.037922 -0.031514 0.007329 0.058389 0.069784 0.084205 0.100799 0.105280 0.107632 0.111401 0.130553 0.132996 0.133908 0.139109 0.143908 0.151476 0.157553 0.160602 0.163844 0.173223 0.182630 0.191239 0.195532 0.202042 0.214858 0.224006 0.234493 0.242481 0.250761 0.258303 0.262364 0.271453 0.273157 0.283954 0.291135 0.292848 0.304536 0.317074 0.330685 0.332015 0.336742 0.348002 0.356438 0.358953 0.367720 0.376348 0.387528 0.393793 0.397672 0.399544 0.402648 0.420819 0.428907 0.437378 0.439201 0.448640 0.462494 0.473863 0.483647 0.496885 0.513122 0.547313 0.557752 0.566277 0.589795 0.600534 0.609268 0.615053 0.625005 0.650713 0.665111 0.678251 0.706025 0.743055 0.771570 0.802231 0.819160 0.832314 0.857763 0.872632 0.900070 0.912495 0.928386 0.941437 0.950507 0.963329 0.978703 1.010461 1.020276 1.036631 1.065947 1.076938 1.092505 1.103977 1.118538 1.119953 1.137986 1.172745 1.200365 1.209602 1.250067 1.269827 1.277873 1.324493 1.382457 1.450857 1.490276 1.690625 1.750200 22.279455 22.386498 22.403400 22.544258 22.557470 22.566590 22.620824 22.632277 22.645097 22.673272 22.698320 22.769963 31.493260 41.519931 41.545368 29.116233 29.117354 22.044469 15.959082 15.959356 15.957358 15.956898 15.954957 15.956270 15.955954 15.956242 15.954640 15.955975 15.955993 15.955737 2.400708 2.760283 2.037105 1.543404 1.550580 1.618974 1.598457 1.613142 1.396256 1.681463 1.465309 1.552698 1.648412 1.549602 1.347042 1.378922 1.357563 1.191001 1.396902 1.700472 1.250403 1.598494 1.363394 1.258809 1.156189 1.207463 1.581549 1.161923 1.197849 1.184493 1.423505 1.458683 1.386430 1.744421 1.469394 2.280229 2.277838 1.142881 1.369760 1.562936 1.775203 1.374616 1.537374 2.166867 1.626385 2.012782 1.227009 1.303180 1.733234 1.345227 1.111267 1.111193 1.380250 1.145891 1.093429 1.435987 1.382267 1.299191 1.155735 1.204472 1.404908 1.265882 1.072337 1.959058 1.173336 1.405028 0.981168 1.082488 1.400934 1.212896 1.346904 1.567678 1.640876 1.655317 1.480463 1.458068 1.537608 1.508419 1.724244 1.453004 1.355479 1.509610 1.773721 1.735643 1.667904 1.881522 1.564121 1.797527 1.685861 1.808616 1.804439 2.200360 1.982105 1.846748 2.015911 2.029509 1.998545 2.331132 1.581481 2.114349 2.448908 2.275460 2.402741 2.553923 2.359273 2.099391 2.221106 2.214097 2.489981 2.613161 2.042303 2.522848 1.971542 3.034702 2.599050 2.446802 2.696034 2.907727 2.830413 2.635283 2.952559 2.950112 2.895518 2.736600 2.989007 3.054215 2.890266 2.762263 2.962237 2.924083 2.982132 2.671076 2.624400 2.630563 2.671006 2.634415 2.725388 2.637157 2.628357 2.591228 2.717356 2.656091 2.932107 2.706107 3.201499 3.044031 3.296003 3.354266 5.021800 5.210970 57.409123 57.397974 57.403531 57.408282 57.406104 57.402391 57.384553 57.391856 57.393932 57.396023 57.395280 57.381170 80.072541 105.848376 105.842508 6.672429100933D+02 PT1667.400S Tue Mar 6 10:38:49 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.323908 -0.242389 -0.487698 -0.160275 0.586564 -0.724212 -0.836099 0.485054 0.270078 -0.758909 -0.456724 -0.351044 -0.196003 -0.223579 -0.260920 0.264124 0.233629 0.234627 0.229839 0.230689 0.231400 0.249325 0.324120 0.236229 0.225683 0.229677 0.301024 0.228173 0.230010 0.231516 0.00000 -9.95781 -9.91698 -9.91052 -9.90921 -9.90550 -9.90214 -9.89946 -9.89401 -9.89223 -9.89201 -1.00591 -0.92680 -0.87253 -0.77197 -0.74317 -0.68815 -0.67706 -0.66893 -0.62370 -0.59659 -0.56585 -0.55471 -0.51942 -0.50008 -0.47639 -0.47374 -0.43891 -0.42485 -0.40713 -0.40125 -0.39081 -0.39000 -0.38634 -0.37269 -0.36974 -0.35554 -0.35238 -0.34616 -0.33504 -0.32587 -0.31978 -0.30810 -0.30413 -0.29439 -0.27503 -0.24952 -0.23106 -0.22649 -0.22480 -0.19531 -0.04369 -0.03792 -0.03151 0.00733 0.05839 0.06978 0.08420 0.10080 0.10528 0.10763 0.11140 0.13055 0.13300 0.13391 0.13911 0.14391 0.15148 0.15755 0.16060 0.16384 0.17322 0.18263 0.19124 0.19553 0.20204 0.21486 0.22401 0.23449 0.24248 0.25076 0.25830 0.26236 0.27145 0.27316 0.28395 0.29114 0.29285 0.30454 0.31707 0.33069 0.33201 0.33674 0.34800 0.35644 0.35895 0.36772 0.37635 0.38753 0.39379 0.39767 0.39954 0.40265 0.42082 0.42891 0.43738 0.43920 0.44864 0.46249 0.47386 0.48365 0.49688 0.51312 0.54731 0.55775 0.56628 0.58980 0.60053 0.60927 0.61505 0.62500 0.65071 0.66511 0.67825 0.70603 0.74305 0.77157 0.80223 0.81916 0.83231 0.85776 0.87263 0.90007 0.91249 0.92839 0.94144 0.95051 0.96333 0.97870 1.01046 1.02028 1.03663 1.06595 1.07694 1.09251 1.10398 1.11854 1.11995 1.13799 1.17274 1.20037 1.20960 1.25007 1.26983 1.27787 1.32449 1.38246 1.45086 1.49028 1.69063 1.75020 22.27945 22.38650 22.40340 22.54426 22.55747 22.56659 22.62082 22.63228 22.64510 22.67327 22.69832 22.76996 31.49326 41.51993 41.54537 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79764 -18.75099 -14.04649 -10.04943 -9.96246 -9.95781 -9.91698 -9.91052 -9.90921 -9.90550 -9.90214 -9.89946 -9.89401 -9.89223 -9.89201 -1.00591 -0.92680 -0.87253 -0.77197 -0.74317 -0.68815 -0.67706 -0.66893 -0.62370 -0.59659 -0.56585 -0.55471 -0.51942 -0.50008 -0.47639 -0.47374 -0.43891 -0.42485 -0.40713 -0.40125 -0.39081 -0.39000 -0.38634 -0.37269 -0.36974 -0.35554 -0.35238 -0.34616 -0.33504 -0.32587 -0.31978 -0.30810 -0.30413 -0.29439 -0.27503 -0.24952 -0.23106 -0.22649 -0.22480 -0.19531 -0.04369 -0.03792 -0.03151 0.00733 0.05839 0.06978 0.08420 0.10080 0.10528 0.10763 0.11140 0.13055 0.13300 0.13391 0.13911 0.14391 0.15148 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13240 0.85931 0.94674 0.90883 0.96621 1.19485 1.25166 0.19460 0.41216 0.46512 1.13251 0.85919 0.97277 0.85564 1.28764 1.04655 1.05172 0.43827 0.29933 0.33069 1.15908 0.83119 0.82057 0.73800 0.96610 1.07170 1.09963 0.12203 0.30572 0.34739 1.17449 0.81395 0.74538 0.63720 0.70385 0.90567 0.92470 0.01628 0.11255 0.11397 1.17449 0.81407 0.76331 0.32392 0.76637 0.91983 0.86114 0.13400 -0.12633 -0.20502 1.17422 0.81432 0.72543 0.70274 0.90776 0.88177 0.93136 0.19782 0.15702 0.23686 1.17419 0.81432 0.72261 0.73842 0.92183 0.92755 0.88180 0.22448 0.25058 0.16578 1.17441 0.81413 0.76739 0.29889 0.80919 0.88876 0.86908 -0.09535 -0.03875 0.03328 1.17451 0.81431 0.80018 0.14116 0.82742 0.82421 0.81767 0.08949 0.10549 0.13120 1.17444 0.81420 0.75129 0.63995 0.77602 0.92238 0.91647 0.28296 0.13023 0.31989 1.17434 0.81414 0.74736 0.54403 0.91521 0.86801 0.84453 0.11001 0.20778 0.21675 1.17435 0.81411 0.75112 0.54943 0.93894 0.85344 0.83498 0.07236 0.16578 0.20076 1.17442 0.81417 0.75703 0.51286 0.91771 0.85627 0.82814 0.03810 0.12368 0.17349 1.17443 0.81413 0.75639 0.53052 0.91339 0.86100 0.82596 -0.02785 0.17626 0.18588 1.17440 0.81420 0.75345 0.52688 0.93422 0.84968 0.82490 0.14579 0.09650 0.13789 0.51120 0.22972 0.51030 0.25914 0.50908 0.25671 0.50733 0.26765 0.50853 0.26227 0.51013 0.26296 0.50680 0.25385 0.49070 0.18337 0.51192 0.25144 0.51339 0.26580 0.51558 0.26339 0.50688 0.19384 0.51610 0.25814 0.51577 0.25830 0.51571 0.25588 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.331869 -0.274325 -0.461395 -0.148043 0.574208 -0.729299 -0.821565 0.478986 0.274357 -0.727839 -0.442160 -0.355263 -0.195868 -0.210100 -0.257928 0.259078 0.230554 0.234209 0.225011 0.229206 0.226910 0.239348 0.325922 0.236638 0.220808 0.221029 0.299283 0.225761 0.225933 0.228413 0.00000 -3.34776108e-01 -7.25415392e-01 -6.66334520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8509 -1.8438 -1.6937 2.6443 -76.4669 -87.0285 -88.8874 0.7991 -0.0723 3.1805 7.6607 -2.9009 -4.7598 0.7991 -0.0723 3.1805 42.8323 -4.3083 -1.3937 5.8845 -1.3249 -5.7364 -2.7713 -4.7845 -2.7380 20.5641 -5029.3445 -609.8921 -521.9273 71.4266 -118.1638 -8.3643 -23.6512 -110.6042 -37.9355 -964.4499 -961.8187 -171.1343 36.8530 -29.0692 -3.6681 0 -670.6087176 4.275E-9 4.041E-5 5.6955453,-2.1567413,-3.5388039,0.5941051,-0.0537884,2.3645998 C01 [X(C12H15N1O2)] -0.3347761 -0.7254154 -0.6663345 @ -0.000060059 0.000034549 0.000007098 -0.000058955 0.000109692 0.000133033 -0.000044766 0.000022768 0.000058441 0.000048849 0.000034439 -0.000025909 0.000023612 0.000008261 0.000012473 -0.000045535 -0.000077663 0.000035043 -0.000038148 -0.000018054 -0.000032872 -0.000019148 -0.000027575 -0.000000688 0.000094304 -0.000112922 -0.000200478 0.000020187 0.000068160 -0.000008434 0.000043200 0.000008830 0.000008422 0.000053673 0.000028734 -0.000001163 -0.000016900 0.000003627 -0.000000925 0.000006735 -0.000017403 -0.000026163 -0.000013394 0.000014593 0.000015576 0.000022491 -0.000006840 0.000011589 0.000022619 0.000006116 0.000006204 -0.000018773 0.000015727 -0.000010508 0.000008984 0.000010541 -0.000017326 0.000016828 -0.000006770 -0.000007863 0.000001560 -0.000020262 0.000024238 0.000003453 0.000007933 0.000017403 -0.000006643 -0.000013242 -0.000006692 -0.000013231 -0.000036257 -0.000021791 -0.000002361 -0.000051936 0.000015708 -0.000002124 0.000007908 0.000011762 -0.000002328 -0.000003861 -0.000000420 -0.000006689 0.000007306 0.000007679 -0.000006488 0.000002275 -0.000003373 -0.000010955 0.000001326 -0.000000064 190.13389999999993 AuxInfo=1/0/N:10,7,6,15,13,14,11,12,5,4,8,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s3;s1s2s3;s5;s8;s8;s11;s12;s13s14;s4;s6;s6;s6;s7;s7;s7;s3;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000263710 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:10,7,6,15,13,14,11,12,5,4,8,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s3;s1s2s3;s5;s8;s8;s11;s12;s13s14;s4;s6;s6;s6;s7;s7;s7;s3;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27933.inp" -scrdir="/scratch/" chk=000263710-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 000263710 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000061 0.117156 0.031538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.934390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.2815166459 180 420 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:10,7,6,15,13,14,11,12,5,4,8,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s3;s1s2s3;s5;s8;s8;s11;s12;s13s14;s4;s6;s6;s6;s7;s7;s7;s3;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366371 0.000000 2.254930 2.371847 0.000000 1.512734 2.813709 3.655940 0.000000 2.465885 3.531143 4.343899 1.525628 0.000000 2.419795 4.105274 4.614324 1.532201 2.580086 0.000000 3.091121 4.703364 4.858155 2.599295 1.516605 3.116555 0.000000 3.645497 3.031939 1.422016 4.969531 5.599819 5.980473 6.157488 0.000000 1.411748 1.255636 1.386251 2.478818 3.278543 3.633971 4.130290 2.524176 0.000000 3.466728 3.688792 5.010031 2.494271 1.358765 3.666498 2.528221 6.077604 3.854994 0.000000 4.636546 4.427837 2.427934 6.078468 6.666766 6.944827 6.984047 1.421253 3.757034 7.256816 0.000000 4.409288 2.956463 2.496989 5.484592 6.089375 6.634540 6.893147 1.420160 3.049449 6.287727 2.458036 0.000000 5.975762 5.429130 3.728415 7.375849 7.941290 8.290231 8.308140 2.454209 4.968158 8.414423 1.409380 2.836224 0.000000 5.799268 4.318552 3.767096 6.896078 7.464989 8.032240 8.230852 2.442669 4.456459 7.599260 2.815140 1.411635 2.438964 0.000000 6.474788 5.394755 4.259875 7.738014 8.299635 8.778742 8.871702 2.839234 5.260229 8.574325 2.449669 2.462634 1.414553 1.413826 0.000000 2.116239 2.338264 3.858961 1.104463 2.162117 2.188416 3.524391 5.001003 2.507926 2.570304 6.255248 5.239456 7.451378 6.625848 7.620230 0.000000 2.650338 4.752503 4.765607 2.190330 2.877255 1.103422 2.843907 6.177507 4.032674 4.149110 6.965213 7.025484 8.356504 8.404711 9.005481 3.108227 0.000000 2.673187 4.139711 4.591954 2.175562 3.520677 1.103312 4.148298 5.874328 3.694184 4.523145 6.813433 6.500201 8.116363 7.855208 8.584999 2.488470 1.788229 0.000000 3.399649 4.797263 5.617943 2.172566 2.831596 1.104844 3.401138 6.963663 4.527878 3.679665 7.988633 7.512679 9.319186 8.916283 9.741769 2.571820 1.791803 1.792835 0.000000 3.617722 5.448943 5.588935 2.944348 2.181650 2.895698 1.107199 6.954473 4.844639 3.226749 7.743115 7.747538 9.108185 9.110647 9.731535 3.911177 2.422884 3.959802 2.979438 0.000000 4.021312 5.343716 5.555078 3.537108 2.174646 4.165411 1.103000 6.750579 4.877190 2.661756 7.549997 7.417557 8.812866 8.699144 9.338279 4.330119 3.918324 5.216239 4.318358 1.787095 0.000000 2.742419 4.596672 4.217247 2.827261 2.168154 3.344948 1.106231 5.505391 3.777778 3.284525 6.171204 6.409329 7.512090 7.705477 8.201265 3.839461 2.873415 4.226456 3.921506 1.779007 1.792460 0.000000 2.273802 3.217897 1.022286 3.781312 4.431902 4.505921 4.644537 2.097994 2.037041 5.310273 2.567310 3.391767 3.973226 4.540446 4.786285 4.238476 4.422705 4.516043 5.568638 5.279513 5.383089 3.835910 0.000000 3.707152 3.296012 5.077020 2.714148 2.146111 3.947697 3.531888 6.018276 3.806807 1.096160 7.311522 6.002551 8.387138 7.281438 8.383581 2.316283 4.656401 4.612455 3.924748 4.172842 3.754216 4.200090 5.557135 0.000000 4.385925 4.605705 5.792576 3.511290 2.147172 4.585806 2.780436 6.796858 4.754085 1.096518 7.912384 6.995317 9.031201 8.244402 9.188284 3.666543 4.928456 5.517939 4.512599 3.489611 2.455056 3.608227 6.050992 1.868081 0.000000 4.590514 4.927912 2.638440 6.092784 6.660483 6.796351 6.759858 2.186206 4.022438 7.415867 1.097755 3.452455 2.175687 3.912894 3.442922 6.448035 6.648089 6.691146 7.875062 7.435405 7.351189 5.839069 2.328851 7.612237 8.051989 0.000000 4.170280 2.238701 2.743416 4.991978 5.591988 6.219885 6.588243 2.177285 2.759508 5.630561 3.445171 1.091841 3.928036 2.186579 3.455477 4.567711 6.755988 6.111472 6.993488 7.439643 7.104084 6.272369 3.752682 5.200211 6.369588 4.351334 0.000000 6.798935 6.462029 4.596153 8.247486 8.793077 9.081496 9.029423 3.443282 5.906140 9.333335 2.169149 3.931877 1.095680 3.436133 2.182146 8.402618 9.051296 8.899796 10.138287 9.797790 9.518936 8.158484 4.657003 9.372549 9.919353 2.495155 5.023667 0.000000 6.525906 4.745028 4.655980 7.476654 8.020391 8.663973 8.907416 3.431415 5.132110 7.995815 3.911033 2.165185 3.433859 1.095904 2.177507 7.069183 9.135785 8.477324 9.476257 9.807061 9.335501 8.478496 5.507626 7.553274 8.617317 5.008788 2.506455 4.345473 0.000000 7.567812 6.409090 5.354823 8.817292 9.362481 9.863955 9.937169 3.934277 6.339271 9.587469 3.442738 3.453385 2.183084 2.183781 1.095046 8.666631 10.097924 9.649928 10.821263 10.811269 10.371465 9.264186 5.861833 9.365272 10.171494 4.347933 4.360181 2.519516 2.514571 0.000000 C12H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:10,7,6,15,13,14,11,12,5,4,8,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s3;s1s2s3;s5;s8;s8;s11;s12;s13s14;s4;s6;s6;s6;s7;s7;s7;s3;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5057300 0.2449933 0.2364194 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6477 LenP2D= 21325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.261941253546 -670.192493134791 0.069448118755 -670.462148490835 -0.269655356044 -670.473964033204 -0.011815542369 -670.593010983921 -0.119046950717 -670.607329265941 -0.014318282020 -670.608458555127 -0.001129289186 -670.608621794199 -0.000163239072 -670.608643927131 -0.000022132932 -670.608651017534 -0.000007090402 -670.608650777369 0.000000240165 -670.608651339389 -0.000000562020 -670.608651378028 -0.000000038640 -670.608651409801 -0.000000031773 -670.608651413928 -0.000000004127 -670.608651414024 -0.000000000096 -670.608651414032 -0.000000000008 -670.608651414 17 6.672432798659e+02 -3.427429952250e+03 1.157296504324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663885. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 3.27D+02 1.33D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 1.08D+02 2.70D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 5.12D-01 8.71D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 1.79D-04 1.19D-03. 55 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 2.12D-08 2.10D-05. 6 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 2.56D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 6.17D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.919 1.021 144.543 -6.885 -4.836 90.795 314.956 2.972 311.931 -17.793 -19.113 137.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1406.900S Tue Mar 6 10:44:48 2018 -18.79765 -18.75100 -14.04649 -10.04943 -9.96244 -9.95780 -9.91695 -9.91051 -9.90920 -9.90549 -9.90214 -9.89946 -9.89400 -9.89223 -9.89198 -1.00591 -0.92680 -0.87253 -0.77196 -0.74316 -0.68815 -0.67706 -0.66893 -0.62369 -0.59659 -0.56584 -0.55471 -0.51942 -0.50008 -0.47638 -0.47373 -0.43890 -0.42484 -0.40713 -0.40125 -0.39080 -0.39000 -0.38634 -0.37269 -0.36974 -0.35554 -0.35238 -0.34617 -0.33503 -0.32586 -0.31977 -0.30809 -0.30413 -0.29439 -0.27503 -0.24952 -0.23105 -0.22649 -0.22478 -0.19531 -0.04368 -0.03792 -0.03150 0.00733 0.05839 0.06979 0.08421 0.10081 0.10528 0.10762 0.11140 0.13056 0.13300 0.13392 0.13911 0.14389 0.15148 0.15756 0.16061 0.16384 0.17322 0.18264 0.19124 0.19553 0.20205 0.21486 0.22403 0.23453 0.24246 0.25078 0.25830 0.26236 0.27149 0.27315 0.28394 0.29115 0.29285 0.30459 0.31705 0.33064 0.33201 0.33675 0.34801 0.35644 0.35898 0.36772 0.37634 0.38755 0.39380 0.39768 0.39960 0.40267 0.42078 0.42895 0.43741 0.43920 0.44865 0.46250 0.47386 0.48365 0.49695 0.51318 0.54730 0.55777 0.56632 0.58978 0.60059 0.60925 0.61504 0.62498 0.65063 0.66510 0.67828 0.70603 0.74309 0.77164 0.80221 0.81919 0.83232 0.85777 0.87262 0.90008 0.91251 0.92839 0.94144 0.95051 0.96335 0.97873 1.01040 1.02031 1.03664 1.06594 1.07693 1.09252 1.10402 1.11854 1.11996 1.13799 1.17276 1.20038 1.20961 1.25007 1.26982 1.27790 1.32451 1.38246 1.45087 1.49027 1.69064 1.75019 22.27946 22.38650 22.40342 22.54426 22.55747 22.56660 22.62082 22.63228 22.64510 22.67328 22.69835 22.76997 31.49326 41.51993 41.54537 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.331873 -0.274279 -0.461328 -0.147987 0.574595 -0.729261 -0.821713 0.478934 0.274254 -0.727931 -0.442135 -0.355334 -0.195869 -0.210082 -0.257936 0.259045 0.230498 0.234184 0.224977 0.229197 0.226921 0.239344 0.325912 0.236618 0.220802 0.221016 0.299333 0.225767 0.225921 0.228408 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 O O N C C C C C C C C C C C C -0.331873 -0.274279 -0.135415 0.111058 0.574595 -0.039602 -0.126252 0.478934 0.274254 -0.270511 -0.221119 -0.056001 0.029899 0.015839 -0.029527 0.00000 3.65498995e-01 -9.43534743e-01 2.42538028e-01 2.04919472e+02 1.02123798e+00 1.44542581e+02 -6.88545074e+00 -4.83566576e+00 9.07947273e+01 -22.2561 -6.7872 -2.8000 -0.0006 -0.0005 -0.0004 21.0343 30.9725 45.9225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4724 30.7449 45.6585 71.0006 86.4672 99.0934 171.2616 191.8050 207.4505 243.9686 250.9047 268.1066 303.7701 336.6819 344.6073 408.1247 430.6624 509.2651 523.6299 538.8537 596.6760 615.1865 637.4098 695.4086 698.5900 704.3204 723.1234 763.8809 765.8503 801.3478 841.0972 864.4958 912.9610 941.9152 962.5578 970.7320 971.7149 985.4236 988.2251 995.8376 1024.9127 1028.9051 1051.0534 1075.5972 1090.3677 1131.2662 1159.2441 1172.4605 1190.1261 1258.6618 1302.3479 1309.8233 1326.2606 1332.6113 1385.7189 1386.7004 1390.1887 1432.2963 1437.7705 1459.1687 1464.9833 1474.9824 1483.5876 1485.8428 1513.5906 1600.4515 1617.5103 1662.9175 1669.2726 2973.1261 2995.0433 3046.8630 3050.3961 3090.3514 3090.8732 3094.4529 3101.9730 3113.2151 3131.9139 3143.7845 3164.9118 3189.2510 3195.2643 3542.5336 3.7503 4.4540 2.9113 7.5568 5.0299 4.1815 1.0759 2.8995 2.3911 2.0114 2.0950 3.1769 4.3210 3.6659 6.5922 2.9212 2.3877 2.8272 3.2019 3.1338 4.1647 5.9610 1.2761 2.5923 3.3558 6.0927 1.2817 2.6786 1.6835 3.8202 1.2652 4.7987 1.4324 1.8117 1.3312 1.3569 8.7115 6.0926 1.2920 1.3046 1.9064 2.1239 1.5484 1.5713 1.5580 2.6135 3.2564 1.0506 1.1123 2.0681 2.4827 1.4841 1.3966 1.2508 5.5839 1.2824 1.2600 2.3207 1.1846 1.0504 1.0525 1.0519 1.0630 2.1956 2.2662 5.3714 6.0236 8.4914 5.1094 1.0373 1.0356 1.0871 1.0961 1.0918 1.0700 1.0991 1.1001 1.0881 1.0869 1.0935 1.0996 1.0953 1.1143 1.0759 0.0008 0.0025 0.0036 0.0224 0.0222 0.0242 0.0186 0.0628 0.0606 0.0705 0.0777 0.1345 0.2349 0.2448 0.4612 0.2867 0.2609 0.4320 0.5173 0.5361 0.8736 1.3292 0.3055 0.7386 0.9649 1.7808 0.3949 0.9209 0.5818 1.4454 0.5273 2.1130 0.7034 0.9470 0.7267 0.7533 4.8464 3.4858 0.7434 0.7623 1.1799 1.3248 1.0078 1.0710 1.0913 1.9706 2.5783 0.8509 0.9282 1.9304 2.4810 1.5002 1.4474 1.3088 6.3174 1.4529 1.4347 2.8050 1.4428 1.3176 1.3309 1.3484 1.3785 2.8559 3.0588 8.1063 9.2854 13.8348 8.3883 5.4024 5.4732 5.9458 6.0092 6.1435 6.0229 6.2011 6.2365 6.2134 6.2815 6.3679 6.4893 6.5639 6.7027 7.9555 0.0809 0.9871 0.0607 2.8405 1.5543 0.4989 0.7251 1.6426 6.1922 2.5977 2.7828 6.4664 0.4759 4.6170 3.6221 0.0159 3.7133 25.6000 2.0623 22.7330 2.5797 0.3891 32.2361 3.4918 70.7087 12.4925 2.1087 4.4414 103.0295 37.4061 0.3699 1.4708 13.5885 15.4912 56.4635 0.5615 328.3626 21.8736 4.6322 2.3819 126.6275 3.9709 7.3314 99.5244 19.7110 23.0907 348.5498 0.5861 4.8591 5.3609 2.2501 6.7367 53.3095 2.5940 55.9320 22.7874 27.7281 124.4145 1.5646 10.3648 20.3169 19.8122 5.3786 10.7163 532.9034 30.0139 102.4342 204.2004 2.2160 21.4494 18.8384 4.0714 25.4489 28.4716 2.1636 31.4084 21.9816 14.0386 0.6351 32.2419 23.8607 6.3382 19.0290 26.4526 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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