Gaussian 09 GINC-KIMIK2028 CBGUSER 000209702 EM64L-G09RevD.01 11-Nov-2017 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 264.1940999999998 0 1 AuxInfo=1/0/N:21,11,13,8,9,16,17,15,19,20,14,12,18,5,6,10,7,3,4,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:35OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s5;s6;s2s7;s8;;s9s11;s10;s12s14;s12;s12;s1;s16s18;s17s18;s1;s3;s8;s9;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7921.inp" -scrdir="/scratch/" chk=000209702.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 000209702 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 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 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 18 21 10 5 7 22 6 7 6 8 9 10 11 23 13 24 14 13 25 15 16 17 26 15 27 28 19 29 20 30 19 20 31 32 33 34 35 1.3719 1.4494 1.2188 1.3971 1.4176 1.0063 1.4011 1.3494 1.4436 1.4119 1.4145 1.4995 1.3798 1.0853 1.3789 1.0889 1.4661 1.4266 1.0904 1.4604 1.4138 1.4075 1.0895 1.3469 1.0951 1.1018 1.3864 1.0936 1.3949 1.092 1.4125 1.4024 1.0884 1.0847 1.0984 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 18 5 5 7 6 3 3 6 4 4 5 3 3 4 5 5 11 6 6 13 2 2 7 8 8 13 15 15 16 9 9 11 10 10 15 12 12 14 12 12 19 12 12 20 1 1 19 16 16 18 17 17 18 1 1 1 33 33 34 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 7 22 22 7 6 8 8 5 9 9 4 10 10 11 23 23 13 24 24 7 14 14 13 25 25 16 17 17 11 26 26 15 27 27 14 28 28 19 29 29 20 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 118.1219 106.5632 127.8488 125.588 105.8273 105.7964 132.6423 121.5613 109.6837 130.5371 119.7792 112.1295 120.4139 127.4566 116.9478 120.855 122.1972 117.8694 119.5536 122.577 118.4966 125.0014 116.502 122.0123 119.893 118.0947 121.9099 119.151 118.9391 121.8299 120.056 118.1141 120.9979 116.183 122.8191 125.2041 115.5787 119.2171 120.9583 119.4805 119.5613 121.2397 119.7489 119.0114 112.7112 125.6379 121.6509 118.753 121.7942 119.4527 118.4589 120.0011 121.54 101.6667 110.3255 110.3254 110.9824 110.9822 112.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 21 21 18 18 18 7 7 22 22 5 5 22 22 7 7 6 6 3 3 8 8 3 3 6 6 4 4 5 5 3 3 4 4 5 5 23 23 6 6 24 24 2 2 7 7 8 8 25 25 16 16 17 17 15 15 17 17 15 15 16 16 10 10 27 27 12 12 29 29 12 12 30 30 1 1 20 20 1 1 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 5 5 5 5 7 7 7 7 6 6 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 19 20 33 34 35 6 8 6 8 4 10 4 10 5 9 3 10 4 9 4 9 11 23 11 23 13 24 13 24 2 14 2 14 13 25 13 25 11 26 11 26 15 27 15 27 9 26 9 26 14 28 14 28 19 29 19 29 20 30 20 30 12 28 12 28 18 31 18 31 18 32 18 32 16 31 16 31 17 32 17 32 -179.9949 0.0054 179.9969 62.1961 -62.2027 -0.0016 -179.9982 -179.9888 0.0146 0.0024 -179.9981 179.99 -0.0105 0.0011 179.9995 -0.0022 179.9984 0.0004 -179.9983 179.9974 -0.0013 179.9971 -0.0033 0.001 -179.9994 -179.9976 0.002 0.0007 -179.9997 0.0152 -179.9834 -179.9854 0.016 -0.0001 179.9999 -179.9998 0.0003 0.0001 179.9997 -179.9995 0.0001 0.0293 -179.972 -179.9723 0.0264 -0.0004 180.0 179.9995 -0.0001 -0.0207 179.9799 179.9806 -0.0188 -179.9965 0.004 0.0023 -179.9973 179.9991 -0.0013 0.0003 179.9999 179.9969 -0.0037 -0.0017 179.9977 -0.003 179.996 179.9966 -0.0045 -0.0021 179.9966 179.9983 -0.003 -179.9985 0.0025 0.0011 -179.9978 -179.999 0.0023 0.0014 -179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9247 LenP2D= 29568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00775 0.01038 0.01215 0.01288 0.01367 0.01599 0.01659 0.01721 0.01746 0.01776 0.01893 0.01939 0.01954 0.01998 0.02002 0.02034 0.02047 0.02058 0.02062 0.02063 0.02064 0.02089 0.02096 0.02114 0.02138 0.02154 0.02163 0.02220 0.02780 0.04446 0.09878 0.10618 0.12013 0.15172 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16038 0.16102 0.16555 0.21282 0.21990 0.22009 0.22220 0.22554 0.22891 0.23192 0.23764 0.23902 0.24562 0.24914 0.25000 0.25000 0.25029 0.25916 0.30980 0.31670 0.33506 0.33867 0.34080 0.34282 0.34392 0.34445 0.34556 0.34645 0.34772 0.34878 0.34957 0.35000 0.35397 0.35459 0.35530 0.36780 0.39124 0.39922 0.40750 0.40955 0.41208 0.41803 0.42661 0.43170 0.44415 0.45165 0.45325 0.45631 0.46665 0.47371 0.47713 0.49347 0.52505 0.53494 0.56350 0.74465 RFO step: Lambda=-1.11317280D-06. 1 2 3 0.00216302 0.00000219 0.00000000 0.00000104 0.00000073 0.00000073 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 R31 R32 R33 R34 R35 R36 R37 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.63877 2.77332 2.42696 2.63379 2.64161 1.92896 2.65865 2.55949 2.73258 2.66715 2.67667 2.80320 2.66380 2.06830 2.65932 2.06716 2.77325 2.70102 2.07038 2.75776 2.70483 2.69107 2.06971 2.59761 2.06946 2.08058 2.64353 2.06895 2.66127 2.07263 2.68879 2.68030 2.06740 2.06688 2.07743 2.09143 2.09137 2.05638 1.88008 2.26605 2.13706 1.82821 1.82740 2.32272 2.13306 1.92554 2.26386 2.09379 1.96354 2.08745 2.23219 2.03654 2.13284 2.11380 2.05769 2.09861 2.12689 2.06435 2.18305 2.03577 2.12588 2.07996 2.07735 2.15189 2.07781 2.05348 2.11941 2.08753 2.07625 2.10987 2.02092 2.15239 2.22584 2.03544 2.02190 2.11444 2.09116 2.07758 2.12852 2.07471 2.07995 2.01045 2.17657 2.09616 2.09523 2.12162 2.06633 2.07852 2.08881 2.11585 1.83285 1.94006 1.94004 1.91658 1.91650 1.91626 -3.14083 0.00063 3.14134 1.06980 -1.07040 0.00005 3.14131 -3.14133 -0.00007 -0.00033 3.14159 3.14106 -0.00020 -0.00042 3.14158 0.00046 -3.14150 0.00023 3.14146 -3.14107 0.00016 -3.14128 0.00045 -0.00007 -3.14152 3.14103 -0.00036 -0.00012 -3.14151 -0.00073 3.13849 3.14126 -0.00271 -0.00005 3.14158 3.14140 -0.00015 0.00001 -3.14153 3.14139 -0.00015 -0.00173 3.13979 -3.14076 0.00076 0.00008 -3.14156 -3.14156 -0.00001 -0.00442 3.13651 3.13836 -0.00390 -3.13992 0.00101 0.00050 3.14143 3.14040 -0.00093 -0.00007 -3.14140 3.13969 -0.00123 -0.00182 3.14044 -0.00026 3.14122 -3.14119 0.00028 -0.00059 3.14120 3.14074 -0.00066 3.14103 -0.00045 -0.00043 3.14128 -3.14061 0.00079 0.00084 -3.14095 0.00012 0.00012 -0.00028 -0.00003 0.00001 0.00004 -0.00003 -0.00012 -0.00006 0.00007 0.00006 0.00006 -0.00004 0.00006 -0.00004 0.00005 0.00010 0.00015 0.00001 -0.00001 0.00000 -0.00006 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00004 0.00009 0.00003 0.00007 0.00020 0.00002 -0.00003 0.00002 0.00003 0.00003 0.00040 0.00002 -0.00003 0.00000 0.00009 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00001 -0.00007 0.00000 0.00007 0.00000 -0.00005 0.00005 0.00001 -0.00004 0.00003 0.00012 0.00006 -0.00018 -0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00006 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00005 -0.00007 -0.00006 0.00013 0.00002 -0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00009 0.00020 -0.00011 0.00003 -0.00001 -0.00002 0.00005 -0.00006 0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 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 0.00000 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 0.00032 0.00013 -0.00063 0.00015 -0.00010 0.00006 0.00005 -0.00022 -0.00027 0.00005 0.00005 0.00039 0.00010 0.00014 0.00010 0.00009 0.00063 0.00024 0.00004 -0.00003 0.00003 -0.00001 0.00005 -0.00002 0.00000 0.00004 0.00000 0.00007 0.00012 0.00006 0.00004 0.00033 0.00013 0.00006 0.00002 0.00020 0.00020 0.00028 0.00007 -0.00093 0.00085 0.00016 -0.00004 -0.00013 0.00016 -0.00006 -0.00005 0.00011 -0.00014 -0.00012 0.00025 -0.00016 -0.00006 0.00022 -0.00014 -0.00004 0.00018 0.00063 0.00044 -0.00109 0.00002 0.00018 -0.00019 -0.00009 0.00003 0.00006 0.00001 0.00013 -0.00015 -0.00017 -0.00021 0.00038 -0.00003 -0.00034 0.00037 -0.00002 0.00003 -0.00002 -0.00012 0.00019 -0.00007 -0.00004 0.00035 -0.00031 0.00020 -0.00003 -0.00017 0.00019 -0.00024 0.00005 0.00015 0.00004 0.00004 -0.00003 -0.00003 -0.00016 -0.00004 -0.00002 0.00005 -0.00003 0.00012 -0.00005 -0.00005 0.00006 0.00006 0.00014 0.00005 0.00004 -0.00004 0.00013 0.00007 -0.00017 -0.00007 -0.00005 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00001 -0.00002 -0.00089 0.00082 -0.00100 0.00072 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00095 0.00092 -0.00090 -0.00093 0.00000 0.00001 -0.00001 0.00001 0.00021 0.00019 0.00019 0.00017 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00025 0.00006 -0.00011 -0.00018 0.00024 -0.00004 -0.00015 -0.00009 0.00007 0.00015 0.00011 0.00002 -0.00025 0.00001 -0.00024 0.00002 -0.00015 0.00014 -0.00002 0.00016 -0.00005 -0.00016 -0.00001 -0.00013 0.00005 0.00000 0.00002 0.00002 0.00007 0.00002 0.00014 -0.00001 -0.00008 -0.00011 0.00002 -0.00012 -0.00012 0.00082 -0.00005 0.00042 -0.00037 0.00015 0.00010 0.00004 -0.00014 -0.00010 0.00020 -0.00010 -0.00010 0.00012 -0.00003 0.00017 -0.00033 0.00015 0.00017 -0.00023 0.00007 -0.00001 -0.00010 0.00011 -0.00005 0.00006 -0.00002 0.00000 -0.00015 0.00015 -0.00005 0.00005 0.00000 0.00029 0.00029 -0.00057 -0.00025 -0.00022 0.00048 0.00002 -0.00005 0.00003 -0.00011 -0.00002 0.00014 -0.00022 0.00016 0.00005 -0.00014 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0.00001 0.00009 0.00019 0.00007 0.00017 0.00032 0.00005 -0.00005 0.00004 0.00007 0.00007 0.00109 0.00002 -0.00051 0.00049 0.00031 0.00007 -0.00009 0.00002 -0.00016 0.00015 0.00001 -0.00023 0.00000 0.00023 0.00001 -0.00039 0.00038 0.00003 -0.00027 0.00024 0.00063 0.00035 -0.00097 -0.00003 0.00024 -0.00021 -0.00009 -0.00012 0.00021 -0.00004 0.00019 -0.00015 0.00012 0.00008 -0.00020 -0.00028 -0.00057 0.00085 0.00000 -0.00001 0.00001 -0.00023 0.00017 0.00006 -0.00026 0.00052 -0.00026 0.00006 0.00002 -0.00008 0.00022 -0.00022 0.00001 0.00006 0.00002 0.00001 -0.00015 -0.00015 0.00019 0.00001 0.00005 0.00000 0.00013 -0.00013 -0.00029 -0.00028 0.00001 0.00001 0.00069 0.00016 0.00042 -0.00011 0.00056 0.00036 -0.00076 -0.00019 -0.00017 0.00002 -0.00017 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00019 0.00014 -0.00003 -0.00008 -0.00059 0.00121 -0.00120 0.00060 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00007 0.00002 0.00101 0.00098 -0.00093 -0.00095 0.00001 0.00006 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00000 2.63884 2.77351 2.42622 2.63375 2.64175 1.92899 2.65855 2.55918 2.73238 2.66735 2.67683 2.80361 2.66365 2.06844 2.65918 2.06727 2.77372 2.70141 2.07040 2.75789 2.70481 2.69089 2.06975 2.59746 2.06950 2.08062 2.64355 2.06904 2.66146 2.07271 2.68896 2.68062 2.06745 2.06683 2.07747 2.09150 2.09144 2.05748 1.88010 2.26555 2.13754 1.82852 1.82747 2.32263 2.13309 1.92538 2.26401 2.09380 1.96331 2.08745 2.23242 2.03655 2.13245 2.11418 2.05772 2.09834 2.12713 2.06498 2.18340 2.03480 2.12585 2.08020 2.07714 2.15179 2.07770 2.05370 2.11937 2.08771 2.07610 2.10999 2.02100 2.15219 2.22556 2.03487 2.02275 2.11444 2.09114 2.07760 2.12829 2.07488 2.08001 2.01019 2.17709 2.09591 2.09529 2.12164 2.06625 2.07874 2.08859 2.11586 1.83292 1.94007 1.94005 1.91643 1.91635 1.91645 -3.14081 0.00067 3.14134 1.06993 -1.07053 -0.00024 3.14103 -3.14132 -0.00005 0.00035 -3.14143 3.14148 -0.00030 0.00014 -3.14125 -0.00030 3.14150 0.00007 3.14148 -3.14125 0.00017 -3.14127 0.00045 -0.00005 -3.14151 3.14122 -0.00022 -0.00015 -3.14159 -0.00131 3.13970 3.14006 -0.00211 -0.00007 -3.14159 3.14139 -0.00012 0.00003 -3.14157 3.14147 -0.00014 -0.00072 3.14078 3.14150 -0.00019 0.00008 -3.14150 -3.14159 0.00001 -0.00440 3.13652 3.13835 -0.00391 -3.13995 0.00098 0.00050 3.14143 3.14044 -0.00090 -0.00006 -3.14140 3.13966 -0.00127 -0.00183 3.14043 -0.00026 3.14123 -3.14120 0.00029 -0.00060 3.14119 3.14074 -0.00066 3.14107 -0.00042 -0.00042 3.14127 -3.14064 0.00076 0.00084 -3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000059 0.009300 0.002164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127097e-06 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 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 18 21 10 5 7 22 6 7 6 8 9 10 11 23 13 24 14 13 25 15 16 17 26 15 27 28 19 29 20 30 19 20 31 32 33 34 35 1.3964 1.4676 1.2843 1.3937 1.3979 1.0208 1.4069 1.3544 1.446 1.4114 1.4164 1.4834 1.4096 1.0945 1.4073 1.0939 1.4675 1.4293 1.0956 1.4593 1.4313 1.4241 1.0952 1.3746 1.0951 1.101 1.3989 1.0948 1.4083 1.0968 1.4228 1.4184 1.094 1.0937 1.0993 1.1067 1.1067 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 18 5 5 7 6 3 3 6 4 4 5 3 3 4 5 5 11 6 6 13 2 2 7 8 8 13 15 15 16 9 9 11 10 10 15 12 12 14 12 12 19 12 12 20 1 1 19 16 16 18 17 17 18 1 1 1 33 33 34 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 7 22 22 7 6 8 8 5 9 9 4 10 10 11 23 23 13 24 24 7 14 14 13 25 25 16 17 17 11 26 26 15 27 27 14 28 28 19 29 29 20 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 117.8219 107.7205 129.8353 122.4443 104.7488 104.7025 133.082 122.2155 110.3255 129.7094 119.9652 112.5028 119.602 127.8953 116.6853 122.2027 121.112 117.8969 120.2412 121.8618 118.2787 125.0798 116.6413 121.8038 119.1728 119.0233 123.294 119.05 117.656 121.4333 119.6065 118.9602 120.8869 115.7903 123.3228 127.5314 116.6223 115.8463 121.1487 119.8146 119.0367 121.9554 118.8722 119.1724 115.1901 124.7085 120.1014 120.0481 121.5599 118.392 119.0905 119.6801 121.2294 105.0147 111.1571 111.1563 109.8119 109.8071 109.7939 -DE/DX = 0.0004|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 21 21 18 18 18 7 7 22 22 5 5 22 22 7 7 6 6 3 3 8 8 3 3 6 6 4 4 5 5 3 3 4 4 5 5 23 23 6 6 24 24 2 2 7 7 8 8 25 25 16 16 17 17 15 15 17 17 15 15 16 16 10 10 27 27 12 12 29 29 12 12 30 30 1 1 20 20 1 1 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 5 5 5 5 7 7 7 7 6 6 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 19 20 33 34 35 6 8 6 8 4 10 4 10 5 9 3 10 4 9 4 9 11 23 11 23 13 24 13 24 2 14 2 14 13 25 13 25 11 26 11 26 15 27 15 27 9 26 9 26 14 28 14 28 19 29 19 29 20 30 20 30 12 28 12 28 18 31 18 31 18 32 18 32 16 31 16 31 17 32 17 -179.9561 0.0358 179.9857 61.2948 -61.3296 0.0029 179.9839 -179.9848 -0.0038 -0.0191 -180.0001 179.9697 -0.0113 -0.0243 -180.0008 0.0266 180.0056 0.0133 179.9925 -179.9703 0.0089 -179.982 0.0261 -0.0038 -179.9957 179.9675 -0.0205 -0.0071 -179.9952 -0.0415 179.8225 179.9808 -0.1552 -0.0028 -180.0005 179.9892 -0.0085 0.0008 -179.9966 179.9886 -0.0087 -0.0988 179.897 180.0475 0.0433 0.0044 -179.9983 -179.9979 -0.0005 -0.253 179.7085 179.8148 -0.2237 -179.9042 0.0579 0.0289 179.991 179.9318 -0.0531 -0.0043 -179.9892 179.891 -0.0707 -0.1045 179.9338 -0.0148 179.9784 -179.9772 0.016 -0.0338 179.9774 179.951 -0.0377 179.9679 -0.0255 -0.0244 179.9822 -179.9434 0.0451 0.0481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,11,13,8,9,16,17,15,19,20,14,12,18,5,6,10,7,3,4,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:35OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s5;s6;s2s7;s8;;s9s11;s10;s12s14;s12;s12;s1;s16s18;s17s18;s1;s3;s8;s9;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.482458 0.000000 10.284851 2.802787 0.000000 8.837985 3.606878 2.296031 0.000000 11.037100 4.159187 1.397081 2.325915 0.000000 10.200855 4.507616 2.265838 1.401124 1.443646 0.000000 8.907953 2.340544 1.417611 1.349415 2.256244 2.194401 0.000000 12.439743 5.365621 2.572458 3.661762 1.411852 2.492206 3.654000 0.000000 10.937783 5.914812 3.605368 2.557407 2.472541 1.414533 3.586169 2.885272 0.000000 7.914269 1.218842 2.531892 2.555521 3.682332 3.664877 1.499523 5.034999 5.022748 0.000000 12.993526 6.533347 3.741526 4.173883 2.379710 2.792790 4.559879 1.379849 2.451823 6.032588 0.000000 4.159139 4.323319 6.306916 5.310295 7.251129 6.708622 5.014227 8.659969 7.754534 3.829939 9.433078 0.000000 12.308217 6.764748 4.142938 3.746376 2.776328 2.392884 4.534394 2.454801 1.378917 6.028641 1.426570 9.036162 0.000000 6.481493 2.384298 3.829985 2.984120 4.766033 4.343382 2.521889 6.171885 5.528585 1.466073 6.994160 2.492920 6.723921 0.000000 5.619455 2.863100 4.972821 4.330983 6.028872 5.685434 3.772893 7.419592 6.873439 2.448934 8.304002 1.460392 8.069278 1.346866 0.000000 3.600390 5.223078 6.716185 5.257023 7.436740 6.636683 5.323177 8.840093 7.475817 4.451091 9.426861 1.413771 8.824776 2.985807 2.512804 0.000000 3.701114 5.144633 7.444277 6.656172 8.488909 8.045907 6.233506 9.885891 9.134238 4.915579 10.730739 1.407512 10.397108 3.737458 2.473129 2.430140 0.000000 1.371932 7.115330 8.986614 7.657925 9.798820 9.042582 7.629470 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0.51347 0.23846 0.51646 0.25645 0.51646 0.25645 2.3514 0.4048 -0.0445 2.3864 -63.6076 -118.4194 -127.8049 2.7273 -0.9590 -0.4324 39.6697 -15.1421 -24.5276 2.7273 -0.9590 -0.4324 161.4044 -22.2343 14.4232 -31.8766 52.1202 -1.4633 2.2702 5.0766 6.3824 0.7383 -10383.1919 -1329.5134 -147.6057 41.7358 23.6737 17.1679 22.2612 93.8024 27.6956 -2393.3051 -2569.8624 -267.9451 -10.7341 22.6394 -36.8492 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 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,11,13,8,9,16,17,15,19,20,14,12,18,5,6,10,7,3,4,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:35OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s5;s6;s2s7;s8;;s9s11;s10;s12s14;s12;s12;s1;s16s18;s17s18;s1;s3;s8;s9;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.611763 0.000000 10.425177 2.783633 0.000000 9.073795 3.658911 2.288620 0.000000 11.247547 4.151177 1.393740 2.341716 0.000000 10.458488 4.527521 2.248662 1.406898 1.446017 0.000000 9.085123 2.378023 1.397879 1.354424 2.254459 2.187247 0.000000 12.655882 5.336583 2.573288 3.679387 1.411398 2.501808 3.650687 0.000000 11.238338 5.938399 3.594134 2.555774 2.478562 1.416431 3.579831 2.906098 0.000000 8.057026 1.284293 2.490606 2.550102 3.657591 3.645625 1.483392 5.005139 5.006110 0.000000 13.273088 6.543537 3.763683 4.204691 2.401260 2.815557 4.578435 1.409624 2.474112 6.030665 0.000000 4.244557 4.370962 6.312724 5.377729 7.296093 6.778031 5.053554 8.701401 7.838509 3.865566 9.515273 0.000000 12.631581 6.795772 4.157122 3.775373 2.797121 2.419064 4.553232 2.480653 1.407253 6.033204 1.429318 9.140833 0.000000 6.639189 2.443251 3.795586 2.983263 4.756419 4.340602 2.511257 6.159840 5.529458 1.467539 7.010204 2.542303 6.748824 0.000000 5.703832 2.914128 4.957273 4.357834 6.039245 5.708850 3.786025 7.424677 6.902839 2.472712 8.342226 1.459343 8.120778 1.374598 0.000000 3.675407 5.339940 6.805587 5.405967 7.575810 6.799040 5.440314 8.982639 7.654795 4.548521 9.609744 1.431335 9.028524 3.084289 2.543942 0.000000 3.749228 5.162432 7.435112 6.725507 8.520422 8.112473 6.266034 9.909135 9.221100 4.945105 10.802009 1.424052 10.499882 3.792310 2.485120 2.443122 0.000000 1.396379 7.216067 9.079548 7.834482 9.950565 9.233524 7.758648 11.361687 10.096612 6.684310 12.038843 2.851735 11.472622 5.285071 4.310314 2.444323 2.436651 0.000000 2.380261 6.687888 8.199644 6.720471 8.936949 8.094822 6.828211 10.338543 8.858120 5.942264 10.910361 2.465167 10.251510 4.480698 3.818383 1.398898 2.816651 1.422845 0.000000 2.493407 6.558056 8.744002 7.839134 9.766796 9.243397 7.518557 11.169040 10.260809 6.265182 11.991103 2.476693 11.586806 5.010383 3.793014 2.834707 1.408283 1.418356 2.461809 0.000000 1.467578 9.420573 11.463611 10.285920 12.380484 11.685938 10.169381 13.791822 12.540643 9.024608 14.489700 5.159348 13.920921 7.672175 6.581225 4.895323 4.298943 2.452871 3.728835 2.891962 0.000000 10.768601 2.506017 1.020761 3.245659 2.192520 3.254798 2.127680 3.021781 4.563615 2.712286 4.366571 6.560845 4.983980 4.158796 5.131795 7.240379 7.544958 9.392994 8.638322 8.908244 11.711660 0.000000 13.325078 5.516516 2.948088 4.540560 2.199188 3.502677 4.240224 1.094496 4.000544 5.435334 2.186174 9.255108 3.474836 6.725451 7.904937 9.672820 10.380268 11.996779 11.052843 11.691933 14.397501 3.029433 0.000000 10.852582 6.489839 4.430208 2.869506 3.473344 2.182564 4.117104 3.999973 1.093893 5.419579 3.474188 7.767530 2.191383 5.665492 7.007982 7.385915 9.182515 9.796033 8.486930 10.108884 12.209552 5.437081 5.094431 0.000000 14.368650 7.485516 4.705507 5.299778 3.400251 3.910783 5.625550 2.166326 3.452808 7.056453 1.095595 10.596992 2.182378 8.082660 9.403780 10.705164 11.871744 13.133462 12.005455 13.073532 15.583938 5.183071 2.509283 4.364538 0.000000 13.322844 7.867551 5.250991 4.702767 3.891937 3.416965 5.589785 3.457334 2.168603 7.060293 2.181400 10.006169 1.095246 7.685214 9.059743 9.783754 11.389661 12.218363 10.946826 12.422024 14.652625 6.076685 4.359985 2.525891 2.491184 0.000000 6.552319 3.367961 4.026309 2.559340 4.701992 3.965316 2.631199 6.106740 4.965158 2.179765 6.758293 2.875449 6.283644 1.095109 2.177776 2.877142 4.273823 5.284380 4.236268 5.303327 7.732796 4.615685 6.822782 4.919403 7.851816 7.131806 0.000000 6.267426 2.534707 5.041647 4.933805 6.274443 6.190097 4.090342 7.599613 7.483199 2.621731 8.652393 2.186742 8.604256 2.102686 1.100995 3.500601 2.657004 4.880509 4.651760 4.064244 6.950312 4.993279 7.935609 7.720569 9.674649 9.599652 3.108922 0.000000 4.534479 5.230311 6.254856 4.600763 6.867479 5.957289 4.859060 8.254697 6.705065 4.234434 8.771272 2.192189 8.097108 2.804695 2.789854 1.094842 3.441196 3.431508 2.154612 3.929493 5.850138 6.818459 9.022193 6.365439 9.865226 8.803620 2.228635 3.872905 0.000000 4.650209 4.887469 7.409012 7.037665 8.604036 8.377874 6.377123 9.953087 9.583644 4.949966 10.955504 2.176973 10.794072 4.055049 2.680868 3.437902 1.096791 3.428890 3.913440 2.166102 4.956588 7.369101 10.314742 9.662714 11.997798 11.740151 4.761158 2.380493 4.350884 0.000000 2.555193 7.506002 8.754243 7.060182 9.355603 8.379435 7.360020 10.732531 8.987530 6.642634 11.177258 3.465211 10.394247 5.178010 4.720446 2.180784 3.910319 2.168346 1.094022 3.440899 4.020342 9.286996 11.520194 8.490411 12.264720 10.999395 4.728841 5.633121 2.503026 5.007090 0.000000 2.788645 7.261990 9.602714 8.836313 10.685516 10.234413 8.431130 12.076757 11.290999 7.112229 12.951864 3.459524 12.600125 5.943937 4.653959 3.928374 2.169083 2.194680 3.460815 1.093744 2.592201 9.687508 12.546442 11.171004 14.026490 13.456675 6.325992 4.728047 5.023189 2.484489 4.351517 0.000000 2.048962 10.446410 12.403146 11.114676 13.267035 12.502912 11.082956 14.677329 13.286157 9.993197 15.316516 6.134086 14.680201 8.607830 7.577087 5.709988 5.362511 3.324879 4.428691 3.962506 1.099330 12.694624 15.321559 12.887206 16.412103 15.365363 8.582490 8.001923 6.583199 6.051783 4.477800 3.686213 0.000000 2.133330 9.330699 11.477489 10.421469 12.446692 11.822223 10.221698 13.852137 12.731596 9.021885 14.603041 5.212228 14.094108 7.725226 6.572817 5.127462 4.225856 2.776710 4.098323 2.878872 1.106735 11.669640 14.414387 12.453219 15.691907 14.858859 7.875105 6.840568 6.122958 4.751381 4.517909 2.388181 1.805029 0.000000 2.133297 9.334519 11.480373 10.421382 12.448794 11.822590 10.223270 13.854787 12.731007 9.023979 14.604737 5.213250 14.094317 7.726224 6.574511 5.128310 4.226567 2.776928 4.098889 2.878874 1.106705 11.673747 14.418070 12.451302 15.693968 14.858476 7.874705 6.843548 6.123993 4.752228 4.518396 2.387180 1.804951 1.810857 0.000000 1.0829889 0.0902128 0.0833214 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9181 LenP2D= 29351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -914.645377689132 -914.746749127060 -0.101371437927 -914.864012072760 -0.117262945700 -914.249417211608 0.614594861152 -914.898245825492 -0.648828613884 -914.951646549525 -0.053400724033 -914.956422191330 -0.004775641805 -914.956787896370 -0.000365705040 -914.956812246639 -0.000024350269 -914.956821651696 -0.000009405057 -914.956755050730 0.000066600966 -914.956755129447 -0.000000078717 -914.956755295131 -0.000000165684 -914.956755414493 -0.000000119362 -914.956755443916 -0.000000029423 -914.956755444606 -0.000000000690 -914.956755444643 -0.000000000037 -914.956755444657 -0.000000000014 -914.956755445 18 9.113104495815e+02 -4.946211591596e+03 1.712819297948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.25116281e-01 1.59270826e-01 -1.75192140e-02 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 8 8 7 7 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 1 1 0.005985030 -0.008971801 0.000304781 -0.003584134 0.085638891 -0.003442225 0.007154530 -0.024015351 0.000906017 0.004701066 -0.002081702 0.000027283 0.000729275 0.000223587 -0.000016636 0.000082453 0.008919222 -0.000369923 -0.004545370 0.003981333 -0.000121787 0.013863510 0.017880344 -0.000884588 0.021664833 -0.000688388 -0.000234042 -0.007010192 -0.075712218 0.003163564 -0.012048533 -0.016875666 0.000838752 -0.011609622 0.009023950 -0.000247050 -0.020014696 -0.001499939 0.000290706 -0.021117311 -0.012754047 0.000765537 0.024472436 0.008977008 -0.000653494 -0.006793732 -0.008912605 0.000456540 -0.000130925 0.007195236 -0.000303205 -0.003194980 -0.009531602 0.000437473 -0.005486393 0.000702036 0.000046307 0.005208822 0.002487792 -0.000173609 0.002806342 -0.013504264 0.000514908 0.001992143 0.012133450 -0.000515126 -0.004715774 0.005046887 -0.000158183 0.001172258 -0.003486588 0.000132293 -0.003618711 0.000805073 0.000008182 -0.001754716 -0.003715904 0.000174408 -0.001295700 0.000943211 -0.000038691 -0.003641984 -0.001006913 0.000104341 0.000366655 -0.001040945 0.000036514 -0.001411248 0.002976214 -0.000091086 0.001855639 -0.002970625 0.000088311 0.005388227 0.003040259 -0.000197502 0.006870105 0.004473556 -0.000261449 0.003892805 0.006361505 0.004738774 0.003767893 0.005959004 -0.005326099 0.085638891 0.013252090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -914.968450548256 -914.968645187622 -0.000194639366 -914.968645270421 -0.000000082799 -914.968644854862 0.000000415559 -914.968690594820 -0.000045739957 -914.968690017034 0.000000577786 -914.968690887440 -0.000000870406 -914.968690954357 -0.000000066917 -914.968691017914 -0.000000063557 -914.968691020573 -0.000000002659 -914.968691020825 -0.000000000252 -914.968691020871 -0.000000000046 -914.968691020852 0.000000000019 -914.968691021 13 9.105094181370e+02 -4.920518202157e+03 1.700426988182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.97502 1.01497 1.13230 0.10992 0.19201 0.44678 1.15983 0.83021 0.88911 0.77841 1.01280 1.01878 0.86894 0.09837 0.10186 0.29382 1.17434 0.81397 0.76286 0.30332 0.91382 0.85915 0.82074 -0.12445 -0.00324 0.20425 1.17435 0.81393 0.76252 0.40776 0.84676 0.93015 0.82032 -0.01912 0.02229 0.22971 1.17441 0.81390 0.77514 0.35344 0.87143 0.86144 0.82264 -0.06064 0.09957 0.21710 1.17433 0.81415 0.74629 0.53921 0.89747 0.94004 0.79313 0.05164 0.15066 0.25222 1.17438 0.81406 0.75274 0.55839 0.92166 0.93646 0.75571 0.01815 0.17575 0.23247 1.17455 0.81375 0.78401 0.37262 0.93384 0.85635 0.70612 0.11099 0.02137 0.18290 1.17443 0.81416 0.75637 0.52748 0.93858 0.90326 0.75415 0.13843 -0.04698 0.24845 1.17434 0.81395 0.75430 0.42694 0.91326 0.91047 0.78997 -0.14238 -0.34752 0.21418 1.17441 0.81417 0.75388 0.52453 0.91583 0.92292 0.76683 0.02633 0.07603 0.25533 1.17433 0.81394 0.74993 0.54924 0.90796 0.94525 0.77677 -0.00270 0.12876 0.25532 1.17444 0.81388 0.75991 0.57054 0.93012 0.95892 0.69873 -0.02897 0.16078 0.21856 1.17439 0.81399 0.75343 0.56324 0.94048 0.92259 0.74344 0.13537 0.07847 0.23234 1.17441 0.81396 0.75307 0.57810 0.91760 0.94154 0.74084 0.06566 0.16894 0.24053 1.17449 0.81399 0.77928 0.32389 0.80460 0.92104 0.79404 -0.07729 -0.05505 0.19729 1.17435 0.81406 0.74927 0.55515 0.90576 0.94278 0.77888 0.02507 0.17100 0.24469 1.17430 0.81409 0.74386 0.54598 0.93884 0.90032 0.80190 0.11594 0.05196 0.28223 1.17435 0.81431 0.74898 0.68979 0.76078 0.90742 0.96715 0.10792 0.18057 0.18553 0.47933 0.18136 0.51379 0.24566 0.51280 0.23554 0.51545 0.25778 0.51541 0.25645 0.51068 0.22414 0.51054 0.22580 0.51584 0.24239 0.51491 0.24814 0.51084 0.23382 0.51506 0.24022 0.51252 0.23739 0.51131 0.26253 0.51133 0.26254 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 31 32 33 34 35 O O N N 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 H H -0.255200 -0.264043 -0.430083 -0.052128 0.275246 0.011337 0.071587 -0.359150 -0.339772 0.043493 -0.208330 0.492506 -0.230263 -0.298787 -0.256908 -0.357746 -0.394654 0.323710 -0.360994 -0.369423 -0.536794 0.339307 0.240548 0.251664 0.226770 0.228136 0.265177 0.263658 0.241766 0.236945 0.255340 0.244718 0.250084 0.226162 0.226123 0.00000 1.03742099e+00 1.44542946e-01 -1.48155530e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6369 0.3674 -0.0377 2.6626 -62.0406 -119.2002 -128.5052 4.2463 -1.1385 -0.4397 41.2080 -15.9515 -25.2565 4.2463 -1.1385 -0.4397 178.9058 -17.8766 14.3678 -32.2708 65.6384 -1.9921 2.7255 7.1082 6.3900 0.2768 -10554.0973 -1279.6041 -149.0885 167.4026 12.9242 36.9078 20.7644 95.7287 26.0722 -2484.5900 -2671.2947 -260.6036 -12.0514 23.5681 -27.7736 0 -914.968691 3.769E-9 9.315E-5 30.6371619,-11.859553,-18.7776089,3.1569831,-0.8464295,-0.3269109 C01 [X(C17H14N2O2)] 1.037421 0.1445429 -0.0148156 @ -0.000051089 0.000045274 -0.000004511 0.000034439 -0.000284487 -0.000075677 -0.000022399 -0.000091083 -0.000026100 -0.000108524 0.000192702 -0.000062448 0.000122126 0.000005058 -0.000003713 0.000058008 0.000022411 0.000026889 0.000114712 -0.000260521 -0.000006485 -0.000107277 -0.000115919 0.000006298 -0.000142210 0.000003227 0.000007309 -0.000088558 0.000559500 0.000204452 -0.000024409 0.000190272 -0.000005309 0.000106949 -0.000014588 0.000005785 0.000114736 -0.000141042 0.000003913 0.000059863 -0.000125439 -0.000062431 -0.000139453 0.000009599 -0.000006039 -0.000008124 0.000014028 -0.000000233 -0.000137004 0.000085672 -0.000001991 0.000091978 -0.000146349 0.000009269 -0.000071532 0.000000646 0.000001332 -0.000052311 0.000080819 -0.000004802 0.000111938 -0.000087833 0.000004021 -0.000017784 0.000037026 -0.000001547 0.000017502 0.000078148 -0.000003196 0.000048884 -0.000024754 -0.000000516 -0.000013962 -0.000019364 -0.000000577 -0.000022314 -0.000002788 -0.000001591 0.000030690 -0.000026730 -0.000002786 0.000093406 0.000015170 -0.000002738 -0.000030091 -0.000019558 0.000001925 -0.000003766 0.000029912 -0.000000730 0.000008897 -0.000023642 0.000001366 -0.000041976 0.000004415 0.000000289 0.000034741 0.000010104 -0.000000058 0.000017574 0.000002139 0.000038726 0.000016338 -0.000002024 -0.000038093 264.1940999999998 AuxInfo=1/0/N:21,11,13,8,9,16,17,15,19,20,14,12,18,5,6,10,7,3,4,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:35OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s5;s6;s2s7;s8;;s9s11;s10;s12s14;s12;s12;s1;s16s18;s17s18;s1;s3;s8;s9;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000209702 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,11,13,8,9,16,17,15,19,20,14,12,18,5,6,10,7,3,4,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:35OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s5;s6;s2s7;s8;;s9s11;s10;s12s14;s12;s12;s1;s16s18;s17s18;s1;s3;s8;s9;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8454.inp" -scrdir="/scratch/" chk=000209702-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 000209702 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 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| 0.000563 0.000094 0.022211 0.006644 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.755746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.6130916846 238 560 238 73 73 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 35 35 35 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 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,11,13,8,9,16,17,15,19,20,14,12,18,5,6,10,7,3,4,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:35OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s5;s6;s2s7;s8;;s9s11;s10;s12s14;s12;s12;s1;s16s18;s17s18;s1;s3;s8;s9;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.611763 0.000000 10.425177 2.783633 0.000000 9.073795 3.658911 2.288621 0.000000 11.247546 4.151177 1.393740 2.341716 0.000000 10.458489 4.527522 2.248663 1.406898 1.446017 0.000000 9.085122 2.378023 1.397879 1.354424 2.254459 2.187247 0.000000 12.655883 5.336583 2.573289 3.679388 1.411398 2.501808 3.650688 0.000000 11.238338 5.938399 3.594134 2.555774 2.478562 1.416431 3.579831 2.906098 0.000000 8.057025 1.284293 2.490606 2.550103 3.657591 3.645625 1.483392 5.005140 5.006110 0.000000 13.273088 6.543538 3.763683 4.204691 2.401260 2.815556 4.578435 1.409624 2.474112 6.030665 0.000000 4.244557 4.370962 6.312724 5.377729 7.296093 6.778031 5.053554 8.701402 7.838509 3.865566 9.515273 0.000000 12.631581 6.795773 4.157122 3.775373 2.797121 2.419065 4.553233 2.480653 1.407253 6.033205 1.429317 9.140834 0.000000 6.639189 2.443251 3.795586 2.983263 4.756419 4.340602 2.511257 6.159840 5.529458 1.467539 7.010203 2.542303 6.748824 0.000000 5.703831 2.914129 4.957274 4.357835 6.039246 5.708851 3.786026 7.424678 6.902839 2.472713 8.342226 1.459342 8.120779 1.374598 0.000000 3.675407 5.339940 6.805587 5.405967 7.575810 6.799040 5.440314 8.982639 7.654794 4.548521 9.609744 1.431334 9.028524 3.084288 2.543941 0.000000 3.749228 5.162432 7.435112 6.725507 8.520422 8.112474 6.266034 9.909135 9.221100 4.945105 10.802009 1.424052 10.499883 3.792310 2.485120 2.443121 0.000000 1.396379 7.216067 9.079548 7.834481 9.950564 9.233524 7.758648 11.361687 10.096611 6.684310 12.038842 2.851735 11.472622 5.285071 4.310313 2.444322 2.436651 0.000000 2.380261 6.687888 8.199644 6.720471 8.936948 8.094822 6.828211 10.338543 8.858120 5.942263 10.910361 2.465166 10.251511 4.480698 3.818382 1.398899 2.816650 1.422844 0.000000 2.493407 6.558057 8.744002 7.839135 9.766797 9.243398 7.518557 11.169041 10.260810 6.265183 11.991103 2.476693 11.586806 5.010383 3.793014 2.834708 1.408282 1.418357 2.461809 0.000000 1.467579 9.420573 11.463612 10.285920 12.380484 11.685939 10.169381 13.791822 12.540643 9.024608 14.489700 5.159349 13.920922 7.672175 6.581225 4.895324 4.298943 2.452872 3.728835 2.891962 0.000000 10.768600 2.506017 1.020760 3.245659 2.192520 3.254797 2.127679 3.021781 4.563614 2.712286 4.366570 6.560845 4.983980 4.158796 5.131795 7.240379 7.544958 9.392994 8.638321 8.908245 11.711661 0.000000 13.325078 5.516516 2.948088 4.540560 2.199188 3.502677 4.240224 1.094495 4.000544 5.435334 2.186173 9.255108 3.474836 6.725451 7.904938 9.672820 10.380269 11.996779 11.052843 11.691934 14.397502 3.029433 0.000000 10.852582 6.489839 4.430208 2.869506 3.473344 2.182565 4.117104 3.999973 1.093892 5.419579 3.474188 7.767530 2.191383 5.665492 7.007982 7.385915 9.182515 9.796033 8.486931 10.108884 12.209553 5.437080 5.094431 0.000000 14.368649 7.485516 4.705507 5.299778 3.400251 3.910782 5.625550 2.166326 3.452808 7.056453 1.095595 10.596991 2.182377 8.082660 9.403781 10.705164 11.871744 13.133461 12.005455 13.073532 15.583939 5.183071 2.509283 4.364537 0.000000 13.322843 7.867551 5.250991 4.702766 3.891936 3.416965 5.589784 3.457334 2.168603 7.060293 2.181400 10.006168 1.095245 7.685213 9.059742 9.783753 11.389661 12.218362 10.946826 12.422024 14.652625 6.076684 4.359984 2.525890 2.491183 0.000000 6.552319 3.367962 4.026310 2.559340 4.701993 3.965317 2.631200 6.106741 4.965159 2.179766 6.758293 2.875449 6.283645 1.095109 2.177776 2.877141 4.273823 5.284379 4.236268 5.303327 7.732796 4.615686 6.822782 4.919404 7.851816 7.131806 0.000000 6.267426 2.534707 5.041647 4.933805 6.274443 6.190097 4.090342 7.599613 7.483199 2.621731 8.652392 2.186742 8.604256 2.102686 1.100995 3.500601 2.657005 4.880509 4.651760 4.064244 6.950312 4.993280 7.935609 7.720569 9.674649 9.599651 3.108922 0.000000 4.534479 5.230311 6.254857 4.600764 6.867480 5.957290 4.859061 8.254698 6.705065 4.234435 8.771272 2.192189 8.097109 2.804695 2.789854 1.094842 3.441196 3.431507 2.154612 3.929493 5.850138 6.818459 9.022193 6.365439 9.865226 8.803620 2.228634 3.872905 0.000000 4.650208 4.887469 7.409012 7.037665 8.604037 8.377875 6.377123 9.953088 9.583644 4.949966 10.955504 2.176973 10.794072 4.055049 2.680868 3.437902 1.096791 3.428889 3.913439 2.166102 4.956587 7.369102 10.314743 9.662714 11.997798 11.740151 4.761157 2.380493 4.350884 0.000000 2.555194 7.506002 8.754243 7.060182 9.355603 8.379436 7.360020 10.732531 8.987530 6.642634 11.177258 3.465211 10.394247 5.178009 4.720445 2.180784 3.910318 2.168345 1.094022 3.440899 4.020343 9.286996 11.520194 8.490411 12.264720 10.999395 4.728840 5.633120 2.503026 5.007089 0.000000 2.788645 7.261990 9.602714 8.836312 10.685516 10.234413 8.431129 12.076757 11.290999 7.112228 12.951864 3.459524 12.600125 5.943936 4.653958 3.928374 2.169082 2.194681 3.460815 1.093743 2.592201 9.687508 12.546441 11.171004 14.026490 13.456674 6.325991 4.728046 5.023188 2.484488 4.351516 0.000000 2.048962 10.446410 12.403146 11.114676 13.267035 12.502912 11.082956 14.677329 13.286157 9.993196 15.316516 6.134086 14.680201 8.607830 7.577087 5.709988 5.362511 3.324879 4.428691 3.962506 1.099330 12.694624 15.321559 12.887206 16.412102 15.365362 8.582489 8.001923 6.583198 6.051782 4.477800 3.686214 0.000000 2.133330 9.330699 11.477489 10.421469 12.446692 11.822223 10.221698 13.852137 12.731596 9.021885 14.603040 5.212228 14.094108 7.725226 6.572817 5.127462 4.225856 2.776710 4.098323 2.878872 1.106735 11.669640 14.414387 12.453219 15.691907 14.858858 7.875104 6.840568 6.122957 4.751381 4.517909 2.388182 1.805029 0.000000 2.133297 9.334519 11.480373 10.421382 12.448794 11.822590 10.223270 13.854787 12.731007 9.023979 14.604737 5.213250 14.094317 7.726224 6.574510 5.128311 4.226567 2.776928 4.098889 2.878874 1.106705 11.673747 14.418070 12.451302 15.693967 14.858475 7.874704 6.843548 6.123993 4.752228 4.518396 2.387181 1.804951 1.810858 0.000000 C17H14N2O2 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 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,11,13,8,9,16,17,15,19,20,14,12,18,5,6,10,7,3,4,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:35OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s5;s6;s2s7;s8;;s9s11;s10;s12s14;s12;s12;s1;s16s18;s17s18;s1;s3;s8;s9;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0829889 0.0902128 0.0833214 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= 11935 NPrTT= 61908 LenC2= 9181 LenP2D= 29351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -914.675381023425 -914.765360495195 -0.089979471770 -914.848154154591 -0.082793659396 -912.451594961391 2.396559193199 -914.701457757818 -2.249862796427 -914.947262168686 -0.245804410868 -914.960676072070 -0.013413903384 -914.968046861559 -0.007370789489 -914.968571626506 -0.000524764947 -914.968642376139 -0.000070749633 -914.968643981463 -0.000001605324 -914.968689638200 -0.000045656736 -914.968689655257 -0.000000017058 -914.968689789252 -0.000000133995 -914.968689931154 -0.000000141902 -914.968689969829 -0.000000038674 -914.968689971592 -0.000000001764 -914.968689971711 -0.000000000118 -914.968689971764 -0.000000000054 -914.968689972 19 9.105094133755e+02 -4.920518107183e+03 1.700426912151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295894. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.06D+03 3.79D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 3.64D+02 4.58D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.41D+00 1.27D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 9.58D-04 2.90D-03. 85 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.52D-07 3.95D-05. 19 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.58D-11 3.58D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.90D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 526 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 535.529 6.234 210.051 -0.108 0.053 83.029 952.449 -19.675 515.172 -0.277 0.262 124.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2335.400S 2017-11-11T22:42:56.000+01:00 -18.80983 -18.74523 -14.05589 -13.99982 -9.98525 -9.98209 -9.97080 -9.96326 -9.95480 -9.93534 -9.92486 -9.92311 -9.92178 -9.92107 -9.92006 -9.91861 -9.91677 -9.91464 -9.91103 -9.90934 -9.90376 -0.98559 -0.95056 -0.92751 -0.81319 -0.79327 -0.77449 -0.73305 -0.69908 -0.69208 -0.68283 -0.67714 -0.64978 -0.61139 -0.57623 -0.56839 -0.56402 -0.54783 -0.52883 -0.50064 -0.49209 -0.47797 -0.45590 -0.45401 -0.43477 -0.42649 -0.41946 -0.41027 -0.40727 -0.40183 -0.39565 -0.39248 -0.38886 -0.37996 -0.36711 -0.35615 -0.34541 -0.34482 -0.33219 -0.32785 -0.32034 -0.31436 -0.30885 -0.29972 -0.29238 -0.27943 -0.25006 -0.24127 -0.23022 -0.21534 -0.20995 -0.20523 -0.19582 -0.11452 -0.06178 -0.05063 -0.02863 -0.02048 0.00860 0.03078 0.06633 0.06860 0.07986 0.08375 0.09622 0.10295 0.10851 0.10938 0.12134 0.12584 0.13293 0.13579 0.14470 0.14689 0.15104 0.15732 0.16123 0.16951 0.17775 0.18829 0.19607 0.19776 0.21400 0.21589 0.21970 0.22433 0.22988 0.23775 0.25298 0.25735 0.26657 0.27215 0.27484 0.27661 0.28276 0.28732 0.28865 0.29484 0.30991 0.31024 0.31743 0.32731 0.32791 0.33560 0.33682 0.34309 0.34450 0.35408 0.35473 0.36490 0.36841 0.37107 0.37672 0.37946 0.38377 0.39353 0.39478 0.39602 0.40303 0.40376 0.40795 0.42473 0.42516 0.42696 0.43344 0.44025 0.44121 0.44980 0.46892 0.48244 0.48287 0.48608 0.48988 0.50590 0.51961 0.53426 0.54930 0.57100 0.57783 0.59049 0.59890 0.60207 0.61080 0.61832 0.63120 0.63464 0.64529 0.64825 0.65838 0.69669 0.70742 0.71681 0.73547 0.76457 0.76716 0.77208 0.78193 0.79096 0.81606 0.84960 0.85359 0.88495 0.89604 0.91088 0.91206 0.92941 0.93724 0.95651 0.97951 0.99309 0.99968 1.01499 1.02959 1.03311 1.03405 1.03926 1.07086 1.07655 1.09330 1.11402 1.12411 1.13612 1.15122 1.16626 1.19316 1.21297 1.26407 1.27242 1.33026 1.35817 1.43320 1.44529 1.45781 1.49213 1.54815 1.68645 1.76905 22.26089 22.36618 22.44972 22.49694 22.50060 22.53339 22.55739 22.56583 22.56993 22.61700 22.62922 22.66139 22.68599 22.71697 22.75480 22.76328 22.78250 31.49189 31.57299 41.54010 41.55722 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 31 32 33 34 35 O O N N 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 H H -0.255200 -0.264042 -0.430070 -0.052127 0.275229 0.011347 0.071574 -0.359145 -0.339763 0.043489 -0.208334 0.492510 -0.230267 -0.298777 -0.256913 -0.357754 -0.394654 0.323717 -0.360999 -0.369439 -0.536792 0.339308 0.240546 0.251663 0.226773 0.228136 0.265174 0.263659 0.241769 0.236948 0.255344 0.244721 0.250084 0.226160 0.226123 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 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.255200 -0.264042 -0.090762 -0.052127 0.275229 0.011347 0.071574 -0.118599 -0.088100 0.043489 0.018439 0.492510 -0.002131 -0.033603 0.006746 -0.115984 -0.157706 0.323717 -0.105655 -0.124717 0.165575 0.00000 1.03724933e+00 1.46591480e-01 3.33433820e-03 5.35528587e+02 6.23442121e+00 2.10051432e+02 -1.08032548e-01 5.31618183e-02 8.30292482e+01 -6.3530 -0.0010 -0.0008 -0.0006 2.1797 3.0280 23.6867 33.5793 37.2530 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6411 33.5786 37.0785 58.6091 100.6197 115.2983 118.1755 165.8074 176.4250 196.6988 220.8535 240.8045 261.7181 270.8181 293.0625 365.0574 374.3583 419.9766 420.7641 433.0027 440.2237 516.9437 536.1861 544.0375 574.3058 583.3716 616.8390 619.3794 632.0740 707.2506 714.3386 727.6306 755.9607 765.9614 770.9771 773.5787 811.9667 813.9503 840.9030 859.2088 876.5455 881.6073 908.9332 942.6849 950.3257 955.9168 974.1851 981.0267 982.9694 998.9849 1004.6705 1015.4897 1077.8922 1111.3319 1113.6291 1114.2747 1155.5438 1158.1237 1178.7245 1197.0087 1218.2276 1219.8275 1245.3324 1262.8212 1290.1481 1298.8017 1316.3179 1331.4683 1369.7891 1386.6691 1405.7552 1421.9715 1434.6609 1436.6116 1466.6318 1470.5005 1479.7455 1497.1527 1506.5623 1518.0054 1566.3004 1586.1166 1617.5149 1630.6708 1633.1879 2967.1630 3058.7898 3089.9084 3129.0682 3132.2101 3133.7039 3145.7503 3147.3307 3151.2054 3161.2966 3163.9746 3172.9800 3174.0444 3576.0135 3.9378 5.9728 4.3872 5.0127 6.7510 4.2048 5.5994 3.9136 5.7144 1.5789 5.5700 1.7366 4.8437 4.6721 5.1232 6.8574 3.8170 2.9061 5.0888 2.9476 4.7503 2.4174 5.2848 5.2841 3.6924 7.7990 6.4046 6.1772 6.8491 6.0166 1.1413 3.3677 1.6698 3.5215 5.7182 3.1269 5.4439 1.3183 1.6012 1.5399 5.2081 5.4209 1.8987 1.3788 1.3850 6.7389 1.3587 1.3120 8.8172 2.6450 2.1305 1.1721 2.8880 1.2593 1.5534 1.4121 1.3327 1.1716 1.2679 1.5402 1.8704 2.2264 2.9095 2.5235 1.5117 2.2783 1.3764 2.4342 5.3857 4.1237 3.2004 3.2092 1.6918 1.9560 1.0499 1.0815 3.7242 3.3810 3.3745 10.6517 6.7041 6.8482 6.0371 7.4334 5.7003 1.0326 1.1043 1.0893 1.0900 1.0993 1.0856 1.0898 1.0902 1.0895 1.0962 1.0946 1.0969 1.0994 1.0811 0.0013 0.0040 0.0036 0.0101 0.0403 0.0329 0.0461 0.0634 0.1048 0.0360 0.1601 0.0593 0.1955 0.2019 0.2592 0.5384 0.3152 0.3020 0.5308 0.3256 0.5424 0.3806 0.8952 0.9215 0.7175 1.5638 1.4358 1.3962 1.6122 1.7732 0.3431 1.0505 0.5622 1.2173 2.0026 1.1025 2.1146 0.5146 0.6671 0.6698 2.3576 2.4824 0.9242 0.7219 0.7370 3.6281 0.7597 0.7439 5.0195 1.5552 1.2670 0.7121 1.9770 0.9164 1.1350 1.0330 1.0485 0.9258 1.0379 1.3003 1.6355 1.9518 2.6585 2.3710 1.4825 2.2644 1.4051 2.5426 5.9539 4.6718 3.7263 3.8232 2.0516 2.3785 1.3306 1.3778 4.8046 4.4651 4.5127 14.4616 9.6904 10.1507 9.3062 11.6457 8.9581 5.3565 6.0877 6.1278 6.2877 6.3544 6.2811 6.3538 6.3624 6.3744 6.4543 6.4560 6.5063 6.5259 8.1456 2.8325 0.9832 0.6408 0.2772 0.2119 9.5653 8.0625 0.0312 0.3127 0.7685 2.7387 0.7005 5.9425 10.3666 0.7531 4.8582 2.5404 0.2498 40.8090 11.8023 14.2370 18.1713 22.4148 38.9801 1.9732 2.0674 3.2525 1.0380 4.8474 6.0140 59.3114 0.2517 86.0306 57.8736 10.3774 20.1718 16.0316 14.0594 67.2651 0.0577 14.1696 2.1970 3.5192 4.1848 2.3203 11.0292 0.9933 0.0066 73.5242 6.7128 1.4462 44.6703 94.1922 0.1502 0.9867 18.5171 5.3121 27.1821 373.2907 237.7459 3.7937 28.7230 355.6971 2.0219 10.9868 3.7430 12.0099 157.0987 47.5359 16.9639 28.0885 94.9430 87.5231 13.5398 14.7763 69.5368 3.6371 2.0954 373.0031 321.2477 71.6809 16.7595 549.5853 9.2037 335.1536 101.9181 43.0753 2.1668 15.9190 16.9322 0.6994 11.7754 8.8088 3.8129 26.3526 20.5667 8.2305 30.5384 82.6389 8 8 7 7 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 1 1 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 -0.21 0.00 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