Gaussian 09 GINC-KIMIK2072 CBGUSER 000259277 EM64L-G09RevD.01 21-Feb-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 204.18189999999993 0 1 AuxInfo=1/0/N:7,13,16,5,6,11,12,14,17,3,4,9,10,2,15,1,8/E:(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.2,16.3,17.3/rA:29C3CC3C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;;s8;s8;s9;s10;s11s12;s2;s8;s14;s15s16;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20602.inp" -scrdir="/scratch/" chk=000259277.chk nprocshared=4 mem=3GB #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 000259277 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 12 12 12 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 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 2 3 4 14 18 19 5 20 6 21 7 22 7 23 24 9 10 15 11 25 12 26 13 27 13 28 29 16 17 17 1.5123 1.4022 1.4022 1.4389 1.1181 1.1181 1.3976 1.0883 1.3976 1.0883 1.3986 1.0889 1.3986 1.0889 1.088 1.408 1.408 1.4161 1.3962 1.089 1.3962 1.089 1.399 1.0891 1.399 1.0891 1.0885 1.2113 1.2126 1.3622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 1 14 14 18 1 1 5 1 1 6 3 3 7 4 4 7 5 5 6 9 9 10 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 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 3 4 4 14 18 19 18 19 19 5 20 20 6 21 21 7 22 22 7 23 23 6 24 24 10 15 15 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 120.0458 120.0455 119.9086 111.4684 110.3461 110.3463 109.8434 109.8438 104.7865 119.8981 120.1845 119.9158 119.8981 120.1842 119.9161 120.225 119.8068 119.9681 120.225 119.8072 119.9677 119.8438 120.0779 120.078 119.9392 120.0319 120.0289 119.7373 119.83 120.4327 119.7373 119.8289 120.4338 120.2706 119.7953 119.9341 120.2706 119.795 119.9344 120.045 119.9775 119.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 2 8 14 15 2 8 14 15 14 15 16 17 14 15 16 17 16 17 17 16 16 17 17 16 22 26 24 24 22 26 24 24 -1 -1 -1 -1 -2 -2 -2 -2 180.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.995 180.1845 179.9811 179.9403 179.9979 180.0063 179.9959 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 3 3 3 4 4 4 2 2 4 4 2 2 3 3 1 1 18 18 19 19 1 1 20 20 1 1 21 21 3 3 22 22 4 4 23 23 10 10 15 15 9 9 15 15 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 2 2 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 18 19 14 18 19 5 20 5 20 6 21 6 21 9 10 9 10 9 10 7 22 7 22 7 23 7 23 6 24 6 24 5 24 5 24 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 -90.0451 147.6201 32.2903 90.0825 -32.2522 -147.582 -179.507 0.9543 0.3655 -179.1732 179.5066 -0.9522 -0.366 179.1753 94.5714 -85.5223 -142.7523 37.154 -28.1124 151.7939 -0.0832 -179.9545 179.4567 -0.4146 0.0842 179.9564 -179.4583 0.4139 -0.1986 179.9806 179.6725 -0.1483 0.1981 -179.981 -179.6738 0.147 -0.014 179.9605 179.9918 -0.0337 0.0132 -179.9587 -179.9926 0.0355 0.0035 179.9914 -179.9709 0.0171 -0.0019 -179.9899 179.9699 -0.0182 0.0079 179.9944 -179.9801 0.0065 -0.0087 -179.9952 179.9794 -0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6471 LenP2D= 21176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.01D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00120 0.01328 0.01566 0.01891 0.02018 0.02053 0.02071 0.02085 0.02096 0.02099 0.02103 0.02110 0.02113 0.02122 0.02123 0.02127 0.02174 0.02203 0.02345 0.02752 0.03258 0.03333 0.03896 0.04172 0.05070 0.05804 0.06973 0.07070 0.08961 0.12383 0.14183 0.15500 0.15742 0.15990 0.15996 0.16000 0.16002 0.16004 0.16010 0.16044 0.16224 0.21869 0.21909 0.22024 0.22056 0.22441 0.23813 0.24436 0.25380 0.28327 0.31691 0.31773 0.33417 0.34915 0.34920 0.34923 0.34934 0.34938 0.34983 0.34999 0.35049 0.35122 0.35723 0.39766 0.40725 0.41079 0.41581 0.41833 0.42493 0.42944 0.44749 0.45188 0.45795 0.45903 0.46054 0.48257 0.50788 0.96639 0.99309 10.63816 RFO step: Lambda=-2.00032798D-08. 1 2 0.00093910 0.00000040 0.00000023 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.90535 2.67240 2.67996 2.77298 2.09776 2.09820 2.67329 2.07030 2.66729 2.07466 2.66979 2.07094 2.67425 2.07087 2.07058 2.69811 2.69802 2.70193 2.66288 2.06927 2.66300 2.06926 2.67468 2.07030 2.67471 2.07030 2.07017 2.34765 2.35282 2.58726 2.13620 2.06920 2.07776 2.02328 1.89766 1.89709 1.89813 1.89636 1.84297 2.10111 2.08399 2.09809 2.10568 2.08896 2.08854 2.10033 2.08826 2.09459 2.09574 2.09159 2.09586 2.08575 2.09944 2.09799 2.07359 2.10400 2.10559 2.10116 2.07851 2.10351 2.10105 2.07859 2.10355 2.10084 2.08831 2.09403 2.10092 2.08830 2.09397 2.08880 2.09720 2.09718 3.16812 3.14346 3.14214 3.14484 3.14223 3.14064 3.14113 3.14094 -0.06015 -2.20411 2.08101 3.08755 0.94359 -1.05448 -3.13453 0.00807 0.00092 -3.13966 3.13461 -0.00728 -0.00108 3.14021 2.32422 -0.82640 -1.80949 1.32307 0.17577 -2.97484 -0.00028 -3.14149 3.14029 -0.00091 0.00059 3.14130 -3.14070 0.00000 -0.00021 -3.14116 3.14099 0.00004 0.00006 3.14101 -3.14064 0.00031 -0.00016 -3.14150 3.14035 -0.00100 -0.00062 3.14064 -3.14112 0.00014 0.00064 -3.14135 -3.14121 -0.00001 0.00092 -3.14122 -3.14033 0.00071 -0.00034 3.14138 -3.14153 0.00019 -0.00044 3.14103 -3.14148 -0.00001 -0.00004 0.00004 0.00004 0.00009 0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00000 0.00005 0.00004 0.00002 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00004 -0.00004 0.00011 -0.00002 0.00002 0.00000 -0.00009 0.00002 0.00003 0.00004 0.00003 -0.00001 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 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 -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 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00001 -0.00036 -0.00038 -0.00037 -0.00030 -0.00032 -0.00031 0.00007 0.00010 0.00001 0.00003 -0.00007 -0.00007 -0.00001 -0.00001 -0.00042 -0.00051 -0.00041 -0.00049 -0.00045 -0.00053 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 -0.00003 -0.00001 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00004 -0.00002 -0.00004 -0.00007 0.00041 0.00041 0.00044 0.00032 0.00032 0.00035 -0.00011 -0.00013 -0.00003 -0.00005 0.00013 0.00009 0.00005 0.00001 -0.00098 -0.00102 -0.00093 -0.00096 -0.00099 -0.00103 0.00003 -0.00003 0.00005 -0.00001 -0.00007 -0.00001 -0.00003 0.00003 -0.00005 -0.00002 0.00001 0.00003 0.00007 0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00006 0.00003 0.00001 -0.00003 -0.00002 -0.00005 -0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00002 -0.00003 -0.00007 -0.00003 -0.00007 0.00005 0.00003 0.00007 0.00003 0.00000 0.00004 -0.00004 -0.00004 -0.00002 -0.00001 0.00006 0.00002 0.00004 0.00000 -0.00140 -0.00152 -0.00133 -0.00145 -0.00144 -0.00156 0.00002 -0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00004 0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 2.90531 2.67241 2.67993 2.77299 2.09776 2.09820 2.67326 2.07031 2.66731 2.07467 2.66981 2.07094 2.67422 2.07087 2.07058 2.69811 2.69802 2.70192 2.66287 2.06927 2.66300 2.06927 2.67468 2.07030 2.67471 2.07030 2.07017 2.34766 2.35282 2.58725 2.13620 2.06920 2.07777 2.02334 1.89769 1.89709 1.89810 1.89634 1.84291 2.10110 2.08396 2.09812 2.10567 2.08899 2.08852 2.10034 2.08827 2.09458 2.09573 2.09155 2.09590 2.08575 2.09941 2.09802 2.07359 2.10399 2.10560 2.10116 2.07850 2.10352 2.10105 2.07859 2.10354 2.10084 2.08831 2.09404 2.10092 2.08829 2.09398 2.08881 2.09720 2.09718 3.16817 3.14344 3.14211 3.14486 3.14220 3.14057 3.14110 3.14086 -0.06010 -2.20409 2.08108 3.08757 0.94359 -1.05443 -3.13457 0.00803 0.00091 -3.13968 3.13467 -0.00725 -0.00104 3.14021 2.32281 -0.82792 -1.81083 1.32163 0.17433 -2.97640 -0.00027 -3.14150 3.14031 -0.00093 0.00054 3.14129 -3.14072 0.00003 -0.00025 -3.14116 3.14099 0.00008 0.00011 3.14102 -3.14063 0.00027 -0.00015 -3.14152 3.14032 -0.00105 -0.00062 3.14065 -3.14109 0.00018 0.00062 -3.14137 -3.14119 0.00000 0.00092 -3.14121 -3.14034 0.00071 -0.00033 3.14140 -3.14152 0.00021 -0.00045 3.14101 -3.14150 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000020 0.003385 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.017734e-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 R30 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 2 3 4 14 18 19 5 20 6 21 7 22 7 23 24 9 10 15 11 25 12 26 13 27 13 28 29 16 17 17 1.5374 1.4142 1.4182 1.4674 1.1101 1.1103 1.4146 1.0956 1.4115 1.0979 1.4128 1.0959 1.4152 1.0959 1.0957 1.4278 1.4277 1.4298 1.4091 1.095 1.4092 1.095 1.4154 1.0956 1.4154 1.0956 1.0955 1.2423 1.2451 1.3691 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 1 14 14 18 1 1 5 1 1 6 3 3 7 4 4 7 5 5 6 9 9 10 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 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 3 4 4 14 18 19 18 19 19 5 20 20 6 21 21 7 22 22 7 23 23 6 24 24 10 15 15 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 122.3955 118.5567 119.047 115.9255 108.7281 108.6951 108.7549 108.6534 105.5943 120.3847 119.4037 120.2116 120.6464 119.6888 119.6647 120.3403 119.6484 120.0113 120.0768 119.839 120.0841 119.5048 120.289 120.2061 118.8081 120.5503 120.6416 120.3878 119.0897 120.5224 120.3812 119.0945 120.5243 120.3694 119.6514 119.9792 120.3738 119.6505 119.9757 119.6797 120.1607 120.1597 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 2 8 14 15 2 8 14 14 15 16 17 14 15 16 16 17 17 16 16 17 17 22 26 24 24 22 26 24 -1 -1 -1 -1 -2 -2 -2 181.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1068 180.0313 180.186 180.0366 179.9454 179.9738 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 3 3 3 4 4 4 2 2 4 4 2 2 3 3 1 1 18 18 19 19 1 1 20 20 1 1 21 21 3 3 22 22 4 4 23 23 10 10 15 15 9 9 15 15 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 2 2 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 14 18 19 14 18 19 5 20 5 20 6 21 6 21 9 10 9 10 9 10 7 22 7 22 7 23 7 23 6 24 6 24 5 24 5 24 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 -3.4464 -126.2863 119.233 176.9035 54.0636 -60.417 -179.5955 0.4622 0.0529 -179.8894 179.6001 -0.417 -0.0619 179.921 133.1679 -47.3491 -103.6763 75.8066 10.0711 -170.446 -0.0163 -179.994 179.9256 -0.0521 0.034 179.9831 -179.9489 0.0002 -0.0123 -179.9753 179.9653 0.0024 0.0035 179.9665 -179.9454 0.0176 -0.0091 -179.9949 179.9285 -0.0572 -0.0355 179.9455 -179.9731 0.008 0.0366 -179.9864 -179.9778 -0.0008 0.0529 -179.9786 -179.9279 0.0406 -0.0195 179.9877 -179.9965 0.0108 -0.0253 179.9675 -179.9936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.18189999999993 AuxInfo=1/0/N:7,13,16,5,6,11,12,14,17,3,4,9,10,2,15,1,8/E:(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.2,16.3,17.3/rA:29C3CC3C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;;s8;s8;s9;s10;s11s12;s2;s8;s14;s15s16;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.512311 0.000000 1.402242 2.525257 0.000000 1.402246 2.525258 2.427639 0.000000 2.423489 3.809333 1.397599 2.798087 0.000000 2.423490 3.809331 2.798087 1.397597 2.420463 0.000000 2.800599 4.312887 2.424282 2.424282 1.398556 1.398558 0.000000 7.335126 6.641165 7.832518 7.832931 8.744173 8.744548 9.169479 0.000000 8.136726 7.446322 8.443580 8.786399 9.349176 9.659012 9.923077 1.408018 0.000000 8.103348 7.446235 8.740780 8.396888 9.591590 9.280227 9.845135 1.408023 2.438016 0.000000 9.498038 8.825599 9.800344 10.095501 10.659790 10.930979 11.199005 2.425278 1.396163 2.803277 0.000000 9.469623 8.825524 10.056038 9.760388 10.871778 10.599730 11.130399 2.425280 2.803277 1.396160 2.423732 0.000000 10.097957 9.440998 10.534529 10.534857 11.359664 11.359974 11.753854 2.799836 2.423997 2.423995 1.399024 1.399025 0.000000 2.439372 1.438949 3.283662 3.283984 4.518457 4.518691 5.026464 5.202225 6.031441 6.031268 7.402962 7.402820 8.002061 0.000000 5.950945 5.225052 6.497553 6.498016 7.472414 7.472820 7.918397 1.416115 2.446167 2.446135 3.719865 3.719842 4.215951 3.786110 0.000000 3.500128 2.650258 4.208371 4.208819 5.349087 5.349441 5.839800 3.990919 4.851333 4.851124 6.211174 6.211009 6.790755 1.211310 2.574804 0.000000 4.780614 4.012482 5.387535 5.388008 6.431608 6.432007 6.898053 2.628688 3.549307 3.549191 4.882324 4.882239 5.428524 2.573538 1.212573 1.362231 0.000000 2.170961 1.118103 3.390882 2.682622 4.549807 4.051149 4.814872 7.097243 8.017986 7.758823 9.368620 9.149109 9.874557 2.100716 5.700894 3.206750 4.515019 0.000000 2.170958 1.118096 2.682793 3.390746 4.051266 4.549703 4.814871 7.097417 7.745036 8.031693 9.137565 9.380356 9.874819 2.100716 5.701006 3.206767 4.515087 1.771556 0.000000 2.164520 2.731628 1.088274 3.415272 2.157481 3.886320 3.409173 7.720269 8.176541 8.760459 9.540737 10.042780 10.393922 3.355342 6.409192 4.203748 5.329501 3.721971 2.491094 0.000000 2.164519 2.731621 3.415266 1.088271 3.886316 2.157479 3.409172 7.721037 8.795433 8.140403 10.073156 9.509990 10.394538 3.355910 6.410047 4.204560 5.330370 2.490748 3.721740 4.316838 0.000000 3.409692 4.680628 2.156867 3.887022 1.088939 3.407602 2.159449 9.301809 9.775398 10.224558 11.061575 11.458133 11.842057 5.327884 8.082643 6.088263 7.097118 5.494745 4.749882 2.481647 4.975239 0.000000 3.409694 4.680628 3.887019 2.156866 3.407596 1.088936 2.159444 9.302453 10.297547 9.699750 11.522962 10.995190 11.842605 5.328246 8.083327 6.088828 7.097776 4.749706 5.494591 4.975240 2.481653 4.307417 0.000000 3.888588 5.400871 3.409868 3.409868 2.159832 2.159835 1.087989 10.004195 10.735210 10.645005 11.972520 11.892170 12.508335 6.082947 8.805802 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0.15233 0.15675 0.16656 0.17703 0.17751 0.18212 0.19406 0.20277 0.21127 0.22499 0.22597 0.23471 0.24322 0.25368 0.26131 0.26590 0.26617 0.27972 0.28082 0.29342 0.30283 0.30800 0.31490 0.32614 0.32743 0.32788 0.35079 0.35194 0.35435 0.35437 0.36489 0.36576 0.37199 0.37457 0.38978 0.39128 0.39207 0.39511 0.39816 0.40143 0.40979 0.41540 0.43412 0.43695 0.44174 0.46420 0.46709 0.48387 0.48594 0.49661 0.50090 0.51247 0.54502 0.55127 0.58258 0.59177 0.60447 0.61118 0.62462 0.63609 0.64588 0.65419 0.66162 0.66942 0.67764 0.68631 0.72221 0.73572 0.75936 0.78971 0.79489 0.85240 0.85480 0.90518 0.90554 0.91111 0.92057 0.92278 0.93750 0.94569 0.95949 0.98345 1.02257 1.02389 1.04679 1.09840 1.10294 1.10722 1.11129 1.15115 1.15421 1.16358 1.21909 1.23977 1.26129 1.29992 1.30324 1.30511 1.37600 1.47907 1.49702 22.24048 22.36067 22.41938 22.51737 22.54755 22.55136 22.55418 22.59617 22.63841 22.66343 22.67490 22.68339 22.68604 22.78284 22.78983 22.87195 22.89520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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AuxInfo=1/0/N:7,13,16,5,6,11,12,14,17,3,4,9,10,2,15,1,8/E:(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.2,16.3,17.3/rA:29C3CC3C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;;s8;s8;s9;s10;s11s12;s2;s8;s14;s15s16;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537443 0.000000 1.414173 2.587147 0.000000 1.418172 2.541552 2.441021 0.000000 2.454564 3.881423 1.414646 2.818332 0.000000 2.458485 3.850917 2.824356 1.411469 2.442939 0.000000 2.843588 4.380408 2.452820 2.448873 1.412791 1.415153 0.000000 7.580924 6.753199 7.222758 8.982917 8.359311 9.919797 9.646592 0.000000 8.515854 7.572092 8.253583 9.897214 9.428581 10.896095 10.689747 1.427779 0.000000 8.259178 7.588207 7.744198 9.661311 8.755765 10.489898 10.087123 1.427733 2.457962 0.000000 9.878598 8.966012 9.550271 11.270001 10.675262 12.237659 11.971218 2.461645 1.409136 2.828806 0.000000 9.659096 8.979611 9.115383 11.064255 10.088298 11.878877 11.438451 2.461579 2.828672 1.409201 2.447560 0.000000 10.397747 9.600065 9.941010 11.806800 10.979249 12.693345 12.318989 2.846978 2.450645 2.450770 1.415381 1.415398 0.000000 2.547484 1.467397 2.940306 3.839047 4.354721 5.005505 5.217666 5.286288 6.133867 6.140715 7.519548 7.525145 8.133249 0.000000 6.177056 5.323481 5.904267 7.571533 7.110570 8.545607 8.348871 1.429798 2.481568 2.482656 3.769464 3.770176 4.276775 3.856499 0.000000 3.665827 2.709485 3.719358 5.020523 5.087348 6.103444 6.135739 4.043968 4.923759 4.929083 6.297738 6.301911 6.890935 1.242325 2.614176 0.000000 4.967241 4.078506 4.809420 6.349711 6.089798 7.367032 7.260541 2.674854 3.615265 3.618256 4.962835 4.965020 5.521829 2.611447 1.245058 1.369121 0.000000 2.166101 1.110088 3.323790 2.780985 4.514459 4.130415 4.842256 7.174418 8.019465 7.957315 9.397437 9.344828 9.997421 2.105474 5.765390 3.235291 4.548873 0.000000 2.165840 1.110317 3.284263 2.824114 4.483078 4.157007 4.837861 7.174211 7.818272 8.154598 9.226991 9.512476 9.997035 2.104348 5.765308 3.234801 4.548555 1.768552 0.000000 2.172886 2.796967 1.095558 3.433284 2.182017 3.919913 3.445559 6.206398 7.264824 6.696106 8.531121 8.054234 8.885025 2.562393 4.933646 3.005879 3.916106 3.605084 3.543097 0.000000 2.181469 2.725899 3.436731 1.097864 3.916189 2.175183 3.441419 9.448975 10.289415 10.208580 11.683223 11.612426 12.294166 4.174610 8.020631 5.411796 6.777485 2.670072 2.752945 4.341015 0.000000 3.443685 4.761113 2.176235 3.914212 1.095893 3.437924 2.178476 8.357834 9.462772 8.622970 10.631923 9.894830 10.833282 4.984648 7.219781 5.510890 6.327651 5.436317 5.391545 2.508044 5.012072 0.000000 3.448506 4.716622 3.920196 2.175403 3.438003 1.095855 2.181353 10.981890 11.941940 11.564327 13.293970 12.957189 13.767821 5.973502 9.596716 7.113305 8.403409 4.862467 4.904533 5.015748 2.500090 4.346672 0.000000 3.939293 5.476052 3.446515 3.442512 2.181297 2.182536 1.095704 10.539287 11.604568 10.907700 12.854347 12.231394 13.148331 6.287125 9.282733 7.161595 8.236004 5.915338 5.910460 4.352039 4.346574 2.513559 2.515736 0.000000 8.284733 7.245492 8.154194 9.624171 9.384037 10.685622 10.582190 2.181240 1.095008 3.447833 2.179914 3.923657 3.445536 5.870921 2.700886 4.740485 3.581091 7.718507 7.344516 7.230224 9.939417 9.510802 11.701727 11.532311 0.000000 7.811686 7.275363 7.216541 9.190502 8.149912 9.940770 9.478295 2.181250 3.447871 1.095006 3.923789 2.179991 3.445652 5.883682 2.702757 4.750375 3.586542 7.603849 7.965426 6.183340 9.790966 7.974441 11.010540 10.258993 4.348580 0.000000 10.642228 9.670432 10.373053 12.014469 11.519631 13.016842 12.794554 3.451896 2.171035 3.924360 1.095555 3.441176 2.180182 8.254307 4.649984 7.064596 5.778853 10.113620 9.831090 9.375388 12.381171 11.502842 14.059684 13.691008 2.507274 5.019342 0.000000 10.278155 9.692876 9.653103 11.669895 10.538249 12.412501 11.897407 3.451841 3.924229 2.171085 3.441152 1.095557 2.180162 8.263417 4.651051 7.071255 5.782235 10.026694 10.303142 8.593583 12.262350 10.268451 13.489711 12.636721 5.019212 2.507355 4.347744 0.000000 11.485597 10.695523 11.004333 12.896109 12.014942 13.768572 13.366531 3.942463 3.442551 3.442656 2.182073 2.182078 1.095485 9.228730 5.372260 7.986419 6.617314 11.086938 11.086523 9.940707 13.389166 11.830444 14.845996 14.176696 4.350648 4.350738 2.513214 2.513159 0.000000 1.7110813 0.1181403 0.1126156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6352 LenP2D= 20770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.74D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.752671436488 -653.849203695757 -0.096532259269 -653.964923757288 -0.115720061531 -653.834822262059 0.130101495229 -653.968696447838 -0.133874185779 -653.982498278051 -0.013801830213 -653.982734652864 -0.000236374813 -653.982759773745 -0.000025120881 -653.982764729994 -0.000004956249 -653.982765095019 -0.000000365026 -653.982765223342 -0.000000128322 -653.982765289120 -0.000000065779 -653.982765364496 -0.000000075375 -653.982765386915 -0.000000022419 -653.982765388312 -0.000000001398 -653.982765388373 -0.000000000060 -653.982765388381 -0.000000000008 -653.982765388396 -0.000000000015 -653.982765388 18 6.511889846236e+02 -3.309556446202e+03 1.108413386336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22793839e-01 -3.07155711e-02 6.89528031e-03 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 6 6 6 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 1 0.001000787 0.007025202 -0.001552432 0.013666374 0.019431441 -0.004344155 -0.001499220 0.002070964 0.003458633 -0.001498953 0.000440026 -0.004067006 0.002849290 -0.002451175 0.010372753 0.002834538 -0.006598600 -0.008284946 0.006009977 -0.007795944 0.001743578 0.010309644 0.002783242 -0.000607920 -0.001390610 0.002245023 0.008392717 -0.001066838 -0.002882155 -0.008276277 -0.003417312 0.001981040 0.009497358 -0.003057594 -0.003735579 -0.009091654 -0.011219845 -0.002987291 0.000644304 0.033155426 0.013637359 -0.003031413 -0.045088893 -0.011985590 0.002673785 -0.046739498 -0.012768098 0.002836575 0.048515558 0.012422348 -0.002763253 -0.001274510 -0.003199555 0.004161165 -0.001272572 -0.004658403 -0.002408451 -0.001746976 0.003903669 0.003586739 -0.001722715 0.001978659 -0.004923522 0.001638176 -0.001000040 0.004381358 0.001651580 -0.002790261 -0.003539243 0.003291443 -0.004032295 0.000898942 0.002516082 0.001519213 0.002536938 0.002636656 -0.000127321 -0.002835942 -0.002257866 0.000533214 0.003779331 -0.002089593 -0.001698950 -0.003518812 -0.004732537 -0.001260143 0.000280849 0.048515558 0.010864662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.992429481578 -653.992457352934 -0.000027871356 -653.992457438842 -0.000000085907 -653.992457446615 -0.000000007774 -653.992457456334 -0.000000009718 -653.992457456958 -0.000000000624 -653.992457456988 -0.000000000030 -653.992457457004 -0.000000000015 -653.992457457 8 6.503119483636e+02 -3.280665066022e+03 1.094421410934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -9.940274 -9.936937 -9.928367 -9.927079 -9.925469 -9.923407 -9.922588 -9.916978 -9.916957 -9.915947 -9.915284 -9.915214 -9.908602 -9.907663 -9.906879 -9.906290 -9.903769 -0.789005 -0.782602 -0.736621 -0.721070 -0.696313 -0.684020 -0.675295 -0.663828 -0.633903 -0.577941 -0.554051 -0.549754 -0.539346 -0.525128 -0.485168 -0.465392 -0.436910 -0.431911 -0.413470 -0.410626 -0.407481 -0.393412 -0.383043 -0.382102 -0.376805 -0.370904 -0.345360 -0.322207 -0.320617 -0.315254 -0.310308 -0.303710 -0.300716 -0.296540 -0.257038 -0.235539 -0.227334 -0.223094 -0.212508 -0.197804 -0.079013 -0.048823 -0.045312 -0.039427 -0.034719 -0.004509 0.076295 0.083374 0.090215 0.091786 0.100587 0.111038 0.113812 0.125132 0.127829 0.132608 0.136737 0.140563 0.145849 0.149061 0.153726 0.158532 0.169054 0.180798 0.187707 0.192087 0.206115 0.208962 0.211985 0.228345 0.229251 0.244376 0.249790 0.250822 0.259161 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15.952996 15.953883 15.955379 15.955982 15.955842 15.956212 15.955827 15.954978 15.955889 15.956270 15.954663 1.505022 1.479412 1.632658 1.640475 1.682396 1.613136 1.606903 1.752760 1.682172 1.614920 1.453209 1.455634 1.557037 1.557816 1.143466 1.010236 1.374761 1.362501 1.357082 1.344272 0.940272 1.285037 1.402664 1.185845 1.221758 1.250038 0.950769 1.428118 0.976481 1.276512 1.323191 1.213734 1.277890 1.215402 1.142829 1.135976 1.131327 1.186772 1.281072 1.273684 1.398686 1.433049 1.379274 1.411823 1.424492 1.533488 1.215038 1.525077 1.464602 1.271014 1.384414 1.390267 1.144413 1.183039 1.161654 1.130617 1.274988 1.238431 1.600752 1.454915 1.317366 1.887033 1.231695 1.094074 1.110432 1.737812 1.001487 1.150368 1.499092 1.036947 1.268375 1.253132 1.133263 1.111469 1.205688 1.276177 1.240100 1.260242 1.528504 1.464569 1.266026 1.711906 1.549036 1.711377 1.311350 1.966493 1.388867 1.691691 1.950899 1.813865 1.620211 1.420394 1.528104 1.462186 1.503242 1.523990 1.661832 1.512085 1.820184 1.779918 1.786919 2.078752 2.368656 1.678323 2.218940 1.721904 1.821452 1.770186 1.556313 1.455289 1.670348 2.232960 2.021641 1.678087 2.074283 1.916279 2.527046 2.787767 2.798119 2.581168 2.115127 1.879526 1.777529 1.885098 2.066798 2.651015 2.776269 2.332041 2.892686 1.909742 2.461591 2.208970 2.924589 2.875003 2.967720 2.957091 2.887129 2.995312 2.958134 3.058957 3.035178 2.962198 3.072777 3.064470 2.590031 3.520199 3.048041 3.654817 2.748516 2.523989 2.627765 2.877314 2.919271 2.970533 3.289755 2.645529 2.782156 2.895012 2.887174 2.889493 57.394992 57.400568 57.389085 57.393982 57.405637 57.405765 57.406534 57.395363 57.398073 57.391138 57.396475 57.380206 57.392440 57.381422 57.381157 57.433862 57.440392 6.503119483636D+02 PT6785.800S 2018-02-21T06:53:32.000+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 29 C C C 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 H 0.498088 -0.681872 -0.393073 -0.393232 -0.230654 -0.230715 -0.243300 0.335773 -0.408117 -0.407959 -0.225789 -0.225834 -0.246013 0.128207 -0.049216 -0.075976 -0.019257 0.240393 0.240329 0.242031 0.242046 0.229838 0.229849 0.233406 0.254559 0.254579 0.233609 0.233667 0.234634 0.00000 -9.92341 -9.92259 -9.91698 -9.91696 -9.91595 -9.91528 -9.91521 -9.90860 -9.90766 -9.90688 -9.90629 -9.90377 -0.78900 -0.78260 -0.73662 -0.72107 -0.69631 -0.68402 -0.67529 -0.66383 -0.63390 -0.57794 -0.55405 -0.54975 -0.53935 -0.52513 -0.48517 -0.46539 -0.43691 -0.43191 -0.41347 -0.41063 -0.40748 -0.39341 -0.38304 -0.38210 -0.37680 -0.37090 -0.34536 -0.32221 -0.32062 -0.31525 -0.31031 -0.30371 -0.30072 -0.29654 -0.25704 -0.23554 -0.22733 -0.22309 -0.21251 -0.19780 -0.07901 -0.04882 -0.04531 -0.03943 -0.03472 -0.00451 0.07629 0.08337 0.09021 0.09179 0.10059 0.11104 0.11381 0.12513 0.12783 0.13261 0.13674 0.14056 0.14585 0.14906 0.15373 0.15853 0.16905 0.18080 0.18771 0.19209 0.20612 0.20896 0.21198 0.22835 0.22925 0.24438 0.24979 0.25082 0.25916 0.26619 0.27582 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65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V -9.94027 -9.93694 -9.92837 -9.92708 -9.92547 -9.92341 -9.92259 -9.91698 -9.91696 -9.91595 -9.91528 -9.91521 -9.90860 -9.90766 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0.000001941 -0.000004924 0.000000981 0.000002403 -0.000004655 -0.000003190 -0.000002373 0.000003648 0.000000648 0.000000450 204.18189999999993 AuxInfo=1/0/N:7,13,16,5,6,11,12,14,17,3,4,9,10,2,15,1,8/E:(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.2,16.3,17.3/rA:29C3CC3C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;;s8;s8;s9;s10;s11s12;s2;s8;s14;s15s16;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000259277 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C17H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:7,13,16,5,6,11,12,14,17,3,4,9,10,2,15,1,8/E:(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.2,16.3,17.3/rA:29C3CC3C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;;s8;s8;s9;s10;s11s12;s2;s8;s14;s15s16;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22212.inp" -scrdir="/scratch/" chk=000259277-Freq.chk nprocshared=4 mem=3GB #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 000259277 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 12 12 12 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 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (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| 0.000150 0.000036 0.107893 0.032157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.090303e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 881.9392643788 194 456 194 57 57 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 29 29 29 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 0 204.18189999999993 AuxInfo=1/0/N:7,13,16,5,6,11,12,14,17,3,4,9,10,2,15,1,8/E:(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.2,16.3,17.3/rA:29C3CC3C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;;s8;s8;s9;s10;s11s12;s2;s8;s14;s15s16;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537443 0.000000 1.414174 2.587147 0.000000 1.418171 2.541552 2.441021 0.000000 2.454564 3.881423 1.414646 2.818332 0.000000 2.458485 3.850917 2.824357 1.411469 2.442939 0.000000 2.843589 4.380408 2.452821 2.448873 1.412792 1.415152 0.000000 7.580925 6.753199 7.222758 8.982917 8.359311 9.919797 9.646592 0.000000 8.515855 7.572093 8.253584 9.897215 9.428582 10.896095 10.689747 1.427779 0.000000 8.259178 7.588207 7.744197 9.661311 8.755765 10.489898 10.087124 1.427733 2.457962 0.000000 9.878599 8.966012 9.550271 11.270001 10.675262 12.237659 11.971219 2.461645 1.409136 2.828806 0.000000 9.659096 8.979610 9.115383 11.064255 10.088297 11.878877 11.438451 2.461578 2.828671 1.409201 2.447559 0.000000 10.397747 9.600065 9.941009 11.806799 10.979248 12.693344 12.318989 2.846977 2.450644 2.450770 1.415380 1.415397 0.000000 2.547484 1.467396 2.940305 3.839047 4.354720 5.005504 5.217666 5.286288 6.133868 6.140715 7.519548 7.525144 8.133248 0.000000 6.177057 5.323481 5.904267 7.571533 7.110570 8.545608 8.348871 1.429798 2.481568 2.482655 3.769464 3.770175 4.276774 3.856500 0.000000 3.665827 2.709485 3.719358 5.020523 5.087348 6.103444 6.135739 4.043968 4.923760 4.929083 6.297739 6.301911 6.890935 1.242325 2.614176 0.000000 4.967241 4.078506 4.809420 6.349712 6.089798 7.367032 7.260541 2.674854 3.615265 3.618256 4.962835 4.965020 5.521828 2.611447 1.245058 1.369122 0.000000 2.166101 1.110089 3.323790 2.780985 4.514459 4.130415 4.842257 7.174418 8.019465 7.957315 9.397437 9.344827 9.997420 2.105474 5.765390 3.235290 4.548873 0.000000 2.165840 1.110317 3.284263 2.824114 4.483079 4.157007 4.837862 7.174211 7.818273 8.154599 9.226992 9.512476 9.997035 2.104348 5.765309 3.234801 4.548555 1.768552 0.000000 2.172886 2.796967 1.095558 3.433284 2.182017 3.919913 3.445560 6.206398 7.264824 6.696105 8.531120 8.054233 8.885024 2.562393 4.933647 3.005879 3.916106 3.605084 3.543097 0.000000 2.181468 2.725899 3.436731 1.097864 3.916189 2.175183 3.441419 9.448975 10.289415 10.208580 11.683223 11.612425 12.294164 4.174609 8.020631 5.411796 6.777485 2.670072 2.752945 4.341014 0.000000 3.443686 4.761113 2.176235 3.914211 1.095893 3.437924 2.178477 8.357834 9.462772 8.622970 10.631923 9.894830 10.833281 4.984647 7.219781 5.510890 6.327651 5.436318 5.391546 2.508044 5.012072 0.000000 3.448506 4.716622 3.920196 2.175402 3.438003 1.095856 2.181353 10.981891 11.941940 11.564327 13.293970 12.957188 13.767821 5.973501 9.596717 7.113305 8.403409 4.862467 4.904533 5.015748 2.500090 4.346672 0.000000 3.939293 5.476052 3.446516 3.442511 2.181297 2.182536 1.095704 10.539287 11.604568 10.907699 12.854347 12.231394 13.148330 6.287125 9.282733 7.161595 8.236004 5.915339 5.910460 4.352039 4.346574 2.513559 2.515736 0.000000 8.284733 7.245492 8.154193 9.624171 9.384036 10.685621 10.582190 2.181239 1.095008 3.447832 2.179915 3.923656 3.445536 5.870921 2.700885 4.740485 3.581090 7.718506 7.344516 7.230223 9.939416 9.510802 11.701727 11.532310 0.000000 7.811686 7.275363 7.216541 9.190502 8.149911 9.940769 9.478295 2.181250 3.447872 1.095007 3.923790 2.179992 3.445652 5.883682 2.702757 4.750375 3.586542 7.603849 7.965426 6.183340 9.790965 7.974441 11.010540 10.258993 4.348580 0.000000 10.642228 9.670433 10.373053 12.014470 11.519632 13.016842 12.794555 3.451896 2.171035 3.924361 1.095555 3.441175 2.180182 8.254308 4.649984 7.064597 5.778853 10.113620 9.831091 9.375389 12.381171 11.502842 14.059684 13.691008 2.507275 5.019342 0.000000 10.278156 9.692876 9.653103 11.669895 10.538249 12.412501 11.897408 3.451841 3.924229 2.171086 3.441151 1.095558 2.180162 8.263417 4.651050 7.071255 5.782235 10.026694 10.303143 8.593583 12.262349 10.268451 13.489711 12.636721 5.019212 2.507356 4.347744 0.000000 11.485597 10.695523 11.004333 12.896109 12.014942 13.768572 13.366532 3.942463 3.442551 3.442656 2.182073 2.182078 1.095486 9.228730 5.372259 7.986419 6.617313 11.086938 11.086523 9.940707 13.389165 11.830443 14.845996 14.176695 4.350648 4.350738 2.513215 2.513158 0.000000 C17H12 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 0 204.18189999999993 AuxInfo=1/0/N:7,13,16,5,6,11,12,14,17,3,4,9,10,2,15,1,8/E:(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.2,16.3,17.3/rA:29C3CC3C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;;s8;s8;s9;s10;s11s12;s2;s8;s14;s15s16;s2;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7110815 0.1181403 0.1126156 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= 8001 NPrTT= 41434 LenC2= 6352 LenP2D= 20770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.74D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.784493194814 -653.868375474874 -0.083882280060 -653.964620880858 -0.096245405984 -653.698355405128 0.266265475730 -653.960331457272 -0.261976052144 -653.991653341412 -0.031321884139 -653.992286790458 -0.000633449046 -653.992353543562 -0.000066753104 -653.992361336861 -0.000007793299 -653.992438570157 -0.000077233296 -653.992437768726 0.000000801431 -653.992438859112 -0.000001090386 -653.992438862975 -0.000000003863 -653.992438891686 -0.000000028711 -653.992438899710 -0.000000008024 -653.992438900036 -0.000000000327 -653.992438900057 -0.000000000021 -653.992438900 17 6.503120851267e+02 -3.280665355140e+03 1.094421566734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614197. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.68D-15 1.11D-09 XBig12= 1.19D+03 2.64D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.68D-15 1.11D-09 XBig12= 6.05D+02 5.48D+00. 87 vectors produced by pass 2 Test12= 8.68D-15 1.11D-09 XBig12= 3.81D+00 1.96D-01. 87 vectors produced by pass 3 Test12= 8.68D-15 1.11D-09 XBig12= 1.86D-03 5.58D-03. 65 vectors produced by pass 4 Test12= 8.68D-15 1.11D-09 XBig12= 6.00D-07 7.93D-05. 12 vectors produced by pass 5 Test12= 8.68D-15 1.11D-09 XBig12= 7.36D-11 7.55D-07. 1 vectors produced by pass 6 Test12= 8.68D-15 1.11D-09 XBig12= 5.51D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.188 29.899 154.810 12.299 -6.572 89.160 771.836 105.834 313.250 37.816 -16.979 148.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1166.600S 2018-02-21T06:58:32.000+01:00 -9.94028 -9.93694 -9.92837 -9.92708 -9.92547 -9.92340 -9.92259 -9.91698 -9.91696 -9.91595 -9.91528 -9.91521 -9.90860 -9.90766 -9.90687 -9.90628 -9.90376 -0.78900 -0.78260 -0.73662 -0.72107 -0.69631 -0.68402 -0.67529 -0.66383 -0.63390 -0.57794 -0.55405 -0.54975 -0.53934 -0.52513 -0.48516 -0.46539 -0.43691 -0.43191 -0.41347 -0.41062 -0.40748 -0.39341 -0.38304 -0.38210 -0.37680 -0.37090 -0.34536 -0.32221 -0.32061 -0.31525 -0.31031 -0.30371 -0.30071 -0.29654 -0.25704 -0.23554 -0.22734 -0.22309 -0.21251 -0.19780 -0.07901 -0.04882 -0.04531 -0.03943 -0.03472 -0.00451 0.07630 0.08338 0.09022 0.09180 0.10059 0.11104 0.11381 0.12513 0.12783 0.13261 0.13674 0.14056 0.14585 0.14906 0.15373 0.15853 0.16905 0.18079 0.18771 0.19209 0.20612 0.20896 0.21199 0.22835 0.22926 0.24438 0.24981 0.25082 0.25916 0.26619 0.27582 0.28254 0.28462 0.29690 0.30344 0.31254 0.32561 0.32654 0.32687 0.34157 0.34347 0.35069 0.35657 0.36095 0.36773 0.36819 0.37640 0.38097 0.38789 0.39132 0.39889 0.39985 0.40211 0.40578 0.41695 0.42690 0.43148 0.44024 0.44201 0.46504 0.46946 0.47358 0.48017 0.48994 0.50647 0.51827 0.53183 0.56556 0.57618 0.58177 0.60632 0.61209 0.62106 0.63062 0.64280 0.65610 0.66145 0.66799 0.68501 0.69894 0.72139 0.75350 0.76618 0.78237 0.84061 0.84845 0.89785 0.90922 0.91353 0.92040 0.92281 0.92986 0.94702 0.95768 0.97979 1.01866 1.03944 1.04349 1.07277 1.07530 1.09549 1.11487 1.12488 1.14678 1.17693 1.21399 1.24352 1.25458 1.28357 1.29310 1.32572 1.42557 1.46824 1.47691 22.24749 22.36419 22.41391 22.51468 22.54254 22.54601 22.55415 22.58577 22.62730 22.65338 22.67002 22.67712 22.68113 22.75960 22.77523 22.84027 22.85990 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 C C C 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 H 0.443093 -0.597510 -0.392405 -0.378675 -0.229752 -0.234518 -0.240424 0.326023 -0.396985 -0.397339 -0.221907 -0.221903 -0.241872 0.066247 -0.048767 -0.084553 -0.015937 0.255428 0.257637 0.249228 0.229042 0.226858 0.226694 0.228830 0.249953 0.250027 0.230763 0.230802 0.231921 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 C C C C C C C C C C C C C C C C C 0.443093 -0.084444 -0.143177 -0.149633 -0.002894 -0.007823 -0.011594 0.326023 -0.147032 -0.147312 0.008856 0.008899 -0.009951 0.066247 -0.048767 -0.084553 -0.015937 0.00000 8.58583497e-03 -5.20373173e-02 -6.42746604e-03 3.97187744e+02 2.98991860e+01 1.54810179e+02 1.22988657e+01 -6.57168429e+00 8.91595436e+01 -7.7952 -3.2833 -0.0008 -0.0005 -0.0005 2.6323 10.0736 15.0570 24.0213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4321 13.8558 23.8332 48.5195 71.1848 141.2938 176.0409 188.2195 233.0740 272.8427 308.6845 363.7616 400.8102 403.2156 421.3204 456.5619 466.0745 486.3021 522.1926 544.5646 581.4786 615.9759 617.3580 667.4500 695.2657 701.7876 733.0833 772.4363 778.6714 844.7011 853.1455 854.9776 885.4922 928.2914 951.3722 978.9980 981.1015 984.8814 990.5866 997.7563 999.0240 1023.3160 1027.0395 1079.2575 1080.2955 1112.9210 1172.3257 1173.7168 1187.7838 1188.5571 1192.5733 1199.4394 1264.6019 1311.3963 1327.8245 1353.1814 1367.4489 1385.4384 1433.0921 1437.0454 1441.9366 1483.8354 1484.9096 1571.2242 1596.2689 1606.0194 1615.6385 2170.4786 2282.8144 2952.1628 2992.7905 3111.7349 3126.5036 3129.0280 3137.4396 3138.4574 3149.4209 3150.6094 3159.4599 3164.3469 3170.5234 3.7538 4.0092 5.6856 4.5999 5.7878 4.6913 6.7819 2.7184 5.1691 5.0504 6.2865 5.8893 2.8349 2.8205 7.2889 3.3435 5.8862 6.6440 9.4315 4.4278 5.9041 6.4430 6.6180 6.4284 1.8493 2.3769 1.3290 1.7343 5.0073 5.0276 1.2472 1.2493 1.4703 1.4354 1.7465 1.3820 1.3829 6.2260 6.3074 1.3231 1.3233 2.3443 2.2365 1.6081 1.6418 3.5174 1.0525 1.0560 1.1644 1.1336 2.1122 1.0901 1.6308 1.4124 1.3715 3.5191 5.0671 7.6841 2.3924 1.3674 1.5837 2.3131 2.5443 5.6151 6.1953 6.0243 5.9944 11.9174 11.9208 1.0586 1.0981 1.0878 1.0860 1.0848 1.0881 1.0915 1.0955 1.0929 1.0970 1.1015 1.1017 0.0001 0.0005 0.0019 0.0064 0.0173 0.0552 0.1238 0.0567 0.1654 0.2215 0.3529 0.4591 0.2683 0.2702 0.7623 0.4106 0.7533 0.9257 1.5153 0.7736 1.1762 1.4403 1.4861 1.6873 0.5267 0.6897 0.4208 0.6097 1.7888 2.1136 0.5348 0.5380 0.6792 0.7288 0.9314 0.7804 0.7843 3.5581 3.6466 0.7761 0.7782 1.4464 1.3899 1.1036 1.1289 2.5668 0.8522 0.8571 0.9679 0.9435 1.7700 0.9240 1.5366 1.4311 1.4247 3.7966 5.5826 8.6899 2.8949 1.6637 1.9400 3.0007 3.3054 8.1674 9.3008 9.1550 9.2190 33.0783 36.6012 5.4357 5.7949 6.2060 6.2548 6.2577 6.3105 6.3344 6.4022 6.3917 6.4517 6.4981 6.5250 0.0086 0.0171 0.4802 2.2081 0.7660 1.3358 0.5063 6.0869 0.4480 1.3937 1.6172 2.2375 0.0097 0.0249 3.7831 8.5855 1.2671 2.8179 0.7465 7.9875 2.7119 1.0646 0.0471 7.0737 44.5215 25.0293 79.7270 68.7603 0.8824 0.7248 0.0016 0.0121 2.6242 6.3934 10.7771 0.1249 0.0003 0.3241 0.5319 0.7287 0.2183 13.7087 10.5927 8.3081 5.7383 0.6961 0.0733 0.0015 1.8502 3.6508 10.2134 0.2948 24.5453 0.0775 1.2574 2.0654 0.0094 3.7912 7.6263 23.3085 16.5551 12.9387 42.9569 1.5891 1.1571 12.5405 24.8679 0.3361 6.3764 17.5476 5.6286 9.8940 0.3261 2.3380 3.5729 16.9785 36.5823 17.4954 29.2042 27.8908 24.9391 6 6 6 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 1 0.00 0.00 0.01 0.00 -0.01 0.05 0.00 -0.06 0.22 0.01 0.06 -0.21 0.00 -0.05 0.20 0.01 0.07 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