Gaussian 09 GINC-KIMIK2030 CBGUSER 000239460 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.1776999999998 0 1 AuxInfo=1/0/N:24,21,22,23,20,17,18,11,14,10,8,13,12,19,15,16,9,7,5,6,4,3,1,2/E:(2,3)(6,7)(15,16)(19,20)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:46OOOOO1O1O1C3CC3C3C3C3C3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8;s8;s4s10;s3s12;s11s13;s1s5;s2s6;s15;s16;s3s7;s19;s17;s18;s4;s20;s9;s10;s11;s14;s17;s17;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29831.inp" -scrdir="/scratch/" chk=000239460.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 000239460 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 16 16 16 16 16 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 10 10 11 11 12 13 14 15 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 15 9 16 13 19 12 23 15 16 19 9 10 11 25 12 26 14 27 13 14 28 17 18 21 29 30 22 31 32 20 24 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.4595 1.3869 1.4378 1.3972 1.3958 1.4018 1.3738 1.4502 1.206 1.202 1.1997 1.5073 1.4015 1.3999 1.1131 1.3979 1.0893 1.3996 1.0938 1.4198 1.3926 1.0899 1.502 1.5024 1.5222 1.1136 1.1133 1.522 1.1138 1.1126 1.5039 1.5218 1.1135 1.1133 1.0982 1.1001 1.0967 1.1005 1.0978 1.0969 1.0942 1.0934 1.0979 1.1001 1.0968 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 9 13 12 9 9 10 1 1 1 2 2 8 8 8 12 8 8 14 4 4 10 3 3 12 11 11 13 1 1 5 2 2 6 15 15 15 21 21 29 16 16 16 22 22 31 3 3 7 19 19 19 24 24 33 17 17 17 35 35 36 18 18 18 38 38 39 4 4 4 41 41 42 20 20 20 44 44 45 1 2 3 4 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 16 19 23 10 11 11 2 8 25 8 25 25 12 26 26 14 27 27 10 13 13 12 14 14 13 28 28 5 17 17 6 18 18 21 29 30 29 30 30 22 31 32 31 32 32 7 20 20 24 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.4049 118.9768 119.5927 117.1456 121.0633 117.5486 121.3856 101.9036 108.76 109.871 108.1746 111.2314 115.9492 119.0156 119.2446 121.7396 119.8775 120.2851 119.8298 126.2323 114.3385 119.4207 119.8075 118.8632 121.1499 119.1458 121.0289 119.8252 120.8255 108.1068 131.0676 121.4173 107.2912 131.2912 110.6986 110.3192 108.273 110.8705 110.825 105.7121 110.7463 108.1706 110.4883 110.8076 110.9735 105.4971 122.2679 106.3137 131.4179 110.7847 110.4472 108.0915 111.0073 110.9403 105.4043 111.7403 111.5267 111.0872 107.1503 107.4827 107.6295 111.537 111.8513 111.1153 107.0573 107.5399 107.5054 110.4129 110.221 101.4906 112.1282 111.0063 111.099 111.5156 111.0742 111.7976 107.6086 107.1147 107.5038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 15 15 15 9 9 16 16 16 9 9 19 19 13 13 23 23 12 12 12 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 26 26 8 8 27 27 4 4 10 10 3 3 12 12 1 1 1 5 5 5 2 2 2 6 6 6 15 15 15 29 29 29 30 30 30 16 16 16 31 31 31 32 32 32 3 3 3 7 7 7 19 19 19 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 9 9 9 15 15 9 9 9 16 16 13 13 19 19 12 12 23 23 23 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 2 8 25 5 17 1 8 25 6 18 12 14 7 20 10 13 41 42 43 1 2 25 1 2 25 12 26 12 26 14 27 14 27 4 13 4 13 13 28 13 28 3 14 3 14 11 28 11 28 21 29 30 21 29 30 22 31 32 22 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 24 33 34 24 33 34 44 45 46 44 45 46 44 45 46 -149.0732 96.8318 -31.0576 -4.4892 175.6129 84.9508 -160.5214 -32.0862 4.8747 -175.264 -83.3827 101.4284 -6.2009 174.0313 -8.2532 172.8235 -59.0053 65.4246 -176.7779 94.0744 -15.8501 -141.5574 -85.3574 164.7181 39.0108 -179.9022 -0.0655 -0.4923 179.3443 179.7086 0.7175 0.2787 -178.7123 -178.7973 0.0764 1.3703 -179.756 0.3551 -179.7678 179.3508 -0.7721 4.4863 179.5627 -174.5166 0.5598 174.348 -5.5306 -0.7739 179.3475 138.0135 14.919 -100.3189 -41.8701 -164.9647 79.7974 -140.0731 98.3175 -16.6965 39.7694 -81.84 163.146 -65.9439 53.9606 174.0295 56.8309 176.7353 -63.1957 173.9022 -66.1934 53.8756 -53.6159 66.2529 -173.5972 66.4294 -173.7017 -53.5518 -176.7122 -56.8434 63.3066 139.4695 16.052 -98.7847 -40.2686 -163.6862 81.4772 53.7111 173.7371 -66.1796 176.8054 -63.1685 56.9148 -66.3475 53.6785 173.7618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 14401 LenP2D= 43530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.04D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00062 0.00153 0.00346 0.00474 0.00476 0.00737 0.00868 0.00961 0.01076 0.01343 0.01531 0.01821 0.01885 0.01895 0.01990 0.02045 0.02084 0.02098 0.02114 0.02146 0.02177 0.02433 0.03482 0.03779 0.03917 0.04025 0.04506 0.04537 0.04749 0.05276 0.05305 0.05329 0.05615 0.05622 0.05625 0.05656 0.05657 0.05665 0.06594 0.07915 0.09601 0.09652 0.09730 0.09978 0.10247 0.10614 0.13158 0.13248 0.13287 0.15476 0.15890 0.15957 0.15987 0.15995 0.15998 0.16001 0.16003 0.16007 0.16012 0.16018 0.16027 0.16043 0.16143 0.16364 0.19768 0.20880 0.21810 0.22002 0.22106 0.22189 0.22564 0.23598 0.24099 0.24201 0.24743 0.24953 0.25004 0.25026 0.25095 0.25258 0.25531 0.25796 0.26369 0.27525 0.29990 0.30175 0.30212 0.31026 0.32005 0.32140 0.32180 0.32212 0.32234 0.32273 0.32286 0.32317 0.32342 0.32531 0.32966 0.33640 0.33671 0.33704 0.33902 0.33918 0.33930 0.33983 0.34035 0.34047 0.34135 0.34343 0.34384 0.34535 0.34672 0.34847 0.35052 0.38530 0.39151 0.41009 0.41724 0.42155 0.44490 0.45359 0.45728 0.46207 0.46579 0.47683 0.48111 0.50919 0.94452 1.02631 1.04448 RFO step: Lambda=-1.26051559D-08. 1 2 3 0.00195856 0.00000195 0.00000000 0.00000128 0.00000001 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.83598 2.66492 2.75781 2.68493 2.68859 2.70157 2.63803 2.76952 2.36177 2.35366 2.34585 2.84856 2.67514 2.66977 2.08741 2.66674 2.06467 2.66936 2.06850 2.69158 2.65007 2.06709 2.86885 2.86625 2.90865 2.08904 2.09422 2.90835 2.09423 2.08979 2.86609 2.90874 2.08852 2.09429 2.08566 2.08427 2.08645 2.08445 2.08534 2.08612 2.09076 2.09229 2.07771 2.08455 2.08642 2.08592 2.02440 2.02764 2.07211 2.04918 2.11155 2.06708 2.10427 1.82539 1.93699 1.87000 1.91319 1.93693 1.97525 2.09341 2.07452 2.11511 2.08681 2.09388 2.10215 2.18435 2.02016 2.07847 2.09540 2.07613 2.10920 2.09394 2.11757 2.07167 2.14679 1.92006 2.21633 2.14198 1.91485 2.22635 1.96812 1.88811 1.86884 1.95183 1.93385 1.84710 1.96872 1.87078 1.88777 1.93536 1.95056 1.84456 2.14970 1.90090 2.23256 1.96941 1.89128 1.86355 1.95345 1.93526 1.84439 1.93915 1.93531 1.92430 1.87626 1.89122 1.89606 1.93717 1.93937 1.92423 1.87505 1.89492 1.89148 1.93742 1.94030 1.83408 1.91737 1.91727 1.91586 1.93534 1.92499 1.93976 1.89586 1.87560 1.89069 -2.47347 1.74809 -0.41631 -0.12218 3.02192 1.33164 -2.87375 -0.67921 0.05352 -3.08434 -1.13885 2.07746 -0.18073 2.96842 -0.10786 3.05558 -1.02310 1.11683 -3.09482 1.47663 -0.53098 -2.70342 -1.63959 2.63599 0.46355 -3.11260 0.04748 0.00308 -3.12003 3.10054 -0.01307 -0.01578 -3.12939 -3.10287 0.01620 0.01980 3.13887 0.00888 -3.13200 3.12236 -0.01852 0.03250 3.09794 -3.08865 -0.02321 3.07692 -0.06536 0.01065 -3.13163 2.93148 0.76351 -1.22018 -0.20748 -2.37545 1.92404 -2.96947 1.17858 -0.80297 0.17608 -1.95906 2.34258 -1.09542 0.99011 3.09072 1.03709 3.12261 -1.05996 3.09328 -1.10437 0.99624 -0.99795 1.08743 -3.09829 1.10051 -3.09730 -0.99984 -3.12950 -1.04412 1.05334 2.89587 0.72260 -1.25686 -0.23771 -2.41098 1.89275 0.97576 3.07659 -1.10936 3.11461 -1.06775 1.02949 -1.11383 0.98701 3.08424 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -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 -0.00001 0.00000 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 0.00000 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 0.00000 -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 -0.00001 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 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0.00001 -0.00002 0.00009 -0.00006 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00007 -0.00005 0.00006 0.00002 -0.00007 -0.00005 -0.00001 0.00006 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00006 0.00004 0.00003 -0.00007 0.00002 -0.00008 0.00005 -0.00002 0.00008 -0.00005 0.00001 -0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00003 0.00007 -0.00010 0.00000 0.00004 -0.00006 0.00008 -0.00007 0.00001 -0.00001 0.00005 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00009 -0.00003 -0.00007 0.00044 0.00050 0.00008 0.00004 -0.00002 0.00009 0.00012 -0.00041 -0.00043 0.00022 0.00016 0.00114 0.00100 -0.00086 -0.00087 -0.00085 -0.00166 -0.00164 -0.00157 -0.00156 -0.00153 -0.00146 0.00010 0.00009 0.00000 -0.00002 -0.00017 -0.00015 -0.00006 -0.00005 -0.00008 0.00007 -0.00006 0.00009 0.00006 0.00004 0.00004 0.00002 0.00004 0.00006 -0.00009 -0.00008 0.00003 0.00005 0.00001 0.00003 0.00120 0.00127 0.00135 0.00126 0.00134 0.00141 -0.00032 -0.00036 -0.00032 -0.00029 -0.00034 -0.00029 0.00085 0.00082 0.00083 0.00074 0.00071 0.00072 0.00071 0.00069 0.00069 -0.00047 -0.00048 -0.00047 -0.00046 -0.00047 -0.00046 -0.00045 -0.00046 -0.00045 -0.00139 -0.00152 -0.00153 -0.00146 -0.00159 -0.00160 0.00053 0.00053 0.00053 0.00064 0.00064 0.00064 0.00066 0.00066 0.00066 2.83580 2.66496 2.75792 2.68483 2.68864 2.70142 2.63795 2.76955 2.36174 2.35369 2.34589 2.84854 2.67515 2.66974 2.08740 2.66676 2.06468 2.66938 2.06850 2.69160 2.65005 2.06709 2.86888 2.86630 2.90860 2.08906 2.09421 2.90832 2.09423 2.08979 2.86614 2.90872 2.08849 2.09431 2.08567 2.08428 2.08645 2.08445 2.08534 2.08613 2.09076 2.09229 2.07770 2.08456 2.08642 2.08593 2.02438 2.02765 2.07213 2.04924 2.11144 2.06717 2.10429 1.82540 1.93698 1.87009 1.91313 1.93691 1.97524 2.09343 2.07451 2.11509 2.08679 2.09395 2.10210 2.18441 2.02017 2.07840 2.09535 2.07612 2.10925 2.09393 2.11759 2.07167 2.14677 1.92003 2.21638 2.14203 1.91488 2.22628 1.96814 1.88802 1.86889 1.95181 1.93393 1.84705 1.96873 1.87076 1.88774 1.93540 1.95058 1.84453 2.14973 1.90097 2.23246 1.96941 1.89132 1.86349 1.95353 1.93519 1.84440 1.93914 1.93537 1.92430 1.87622 1.89124 1.89603 1.93719 1.93937 1.92422 1.87503 1.89491 1.89149 1.93740 1.94030 1.83408 1.91737 1.91727 1.91588 1.93536 1.92500 1.93977 1.89585 1.87558 1.89068 -2.47356 1.74806 -0.41638 -0.12174 3.02242 1.33172 -2.87371 -0.67923 0.05362 -3.08422 -1.13926 2.07703 -0.18050 2.96858 -0.10672 3.05658 -1.02396 1.11596 -3.09567 1.47496 -0.53262 -2.70498 -1.64115 2.63446 0.46209 -3.11250 0.04756 0.00308 -3.12005 3.10037 -0.01322 -0.01585 -3.12944 -3.10295 0.01627 0.01974 3.13895 0.00894 -3.13196 3.12240 -0.01850 0.03254 3.09800 -3.08874 -0.02329 3.07695 -0.06532 0.01067 -3.13160 2.93268 0.76478 -1.21883 -0.20622 -2.37411 1.92545 -2.96979 1.17821 -0.80328 0.17579 -1.95940 2.34229 -1.09457 0.99094 3.09155 1.03782 3.12333 -1.05925 3.09400 -1.10368 0.99693 -0.99842 1.08695 -3.09876 1.10005 -3.09777 -1.00030 -3.12995 -1.04458 1.05290 2.89448 0.72108 -1.25838 -0.23917 -2.41257 1.89115 0.97628 3.07712 -1.10883 3.11524 -1.06711 1.03013 -1.11317 0.98766 3.08490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.008653 0.001959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.548313e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 10 10 11 11 12 13 14 15 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 15 9 16 13 19 12 23 15 16 19 9 10 11 25 12 26 14 27 13 14 28 17 18 21 29 30 22 31 32 20 24 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.5007 1.4102 1.4594 1.4208 1.4227 1.4296 1.396 1.4656 1.2498 1.2455 1.2414 1.5074 1.4156 1.4128 1.1046 1.4112 1.0926 1.4126 1.0946 1.4243 1.4024 1.0939 1.5181 1.5168 1.5392 1.1055 1.1082 1.539 1.1082 1.1059 1.5167 1.5392 1.1052 1.1082 1.1037 1.1029 1.1041 1.103 1.1035 1.1039 1.1064 1.1072 1.0995 1.1031 1.1041 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 9 13 12 9 9 10 1 1 1 2 2 8 8 8 12 8 8 14 4 4 10 3 3 12 11 11 13 1 1 5 2 2 6 15 15 15 21 21 29 16 16 16 22 22 31 3 3 7 19 19 19 24 24 33 17 17 17 35 35 36 18 18 18 38 38 39 4 4 4 41 41 42 20 20 20 44 44 45 1 2 3 4 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 16 19 23 10 11 11 2 8 25 8 25 25 12 26 26 14 27 27 10 13 13 12 14 14 13 28 28 5 17 17 6 18 18 21 29 30 29 30 30 22 31 32 31 32 32 7 20 20 24 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.9897 116.1755 118.723 117.4091 120.983 118.4351 120.5658 104.5873 110.9816 107.1434 109.6176 110.9779 113.1733 119.9436 118.861 121.1867 119.5654 119.9704 120.4445 125.1543 115.7464 119.0877 120.0576 118.9533 120.848 119.9742 121.3276 118.6982 123.002 110.0116 126.9862 122.7265 109.7128 127.5604 112.7651 108.1805 107.0764 111.8319 110.8012 105.8313 112.7993 107.1878 108.161 110.8882 111.7591 105.6853 123.1687 108.9134 127.9162 112.839 108.3624 106.7735 111.9246 110.8821 105.6755 111.1051 110.8852 110.2542 107.5018 108.359 108.6362 110.9914 111.1175 110.2501 107.4327 108.5709 108.374 111.0059 111.1711 105.0848 109.857 109.8514 109.7706 110.8869 110.2939 111.1398 108.6247 107.4639 108.3288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 9 9 16 16 16 9 9 19 19 13 13 23 23 12 12 12 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 26 26 8 8 27 27 4 4 10 10 3 3 12 12 1 1 1 5 5 5 2 2 2 6 6 6 15 15 15 29 29 29 30 30 30 16 16 16 31 31 31 32 32 32 3 3 3 7 7 7 19 19 19 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 9 9 9 15 15 9 9 9 16 16 13 13 19 19 12 12 23 23 23 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 24 24 24 24 24 24 24 24 2 8 25 5 17 1 8 25 6 18 12 14 7 20 10 13 41 42 43 1 2 25 1 2 25 12 26 12 26 14 27 14 27 4 13 4 13 13 28 13 28 3 14 3 14 11 28 11 28 21 29 30 21 29 30 22 31 32 22 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 24 33 34 24 33 34 44 45 46 44 45 46 44 45 -141.7192 100.158 -23.8529 -7.0003 173.1432 76.2973 -164.6539 -38.9158 3.0667 -176.7199 -65.2512 119.0297 -10.3549 170.0777 -6.1801 175.0719 -58.6195 63.9896 -177.3202 84.6045 -30.4229 -154.8943 -93.9417 151.0309 26.5596 -178.3389 2.7203 0.1763 -178.7645 177.6481 -0.7486 -0.9044 -179.3011 -177.7815 0.9281 1.1342 179.8438 0.5089 -179.4503 178.8979 -1.0613 1.8621 177.4989 -176.9666 -1.3298 176.2946 -3.7451 0.6104 -179.4293 167.9615 43.746 -69.9113 -11.8879 -136.1034 110.2394 -170.1378 67.5275 -46.0065 10.0887 -112.246 134.22 -62.7628 56.7292 177.0854 59.4206 178.9126 -60.7313 177.2321 -63.2759 57.0802 -57.1785 62.3049 -177.5192 63.0543 -177.4624 -57.2864 -179.3071 -59.8237 60.3522 165.9212 41.4021 -72.0125 -13.6198 -138.1388 108.4465 55.9068 176.2757 -63.5615 178.4537 -61.1773 58.9855 -63.8177 56.5512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 316.1776999999998 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1.093856 5.567274 6.990025 6.771805 8.130549 3.679752 4.709684 7.260769 9.402285 5.850205 5.873271 4.787018 5.015666 2.536010 0.000000 2.519955 4.742820 7.755908 7.108419 3.232463 5.010218 7.192967 4.618533 3.997077 5.199246 5.145494 6.154670 6.536969 6.098047 2.138705 5.146590 1.105472 6.228672 7.976935 9.486341 2.203800 7.192762 7.158014 10.071368 4.430575 5.225495 5.120864 6.751823 0.000000 2.706420 4.580312 8.874274 8.140151 3.096287 4.019041 8.641492 5.154491 4.057705 5.930877 5.766990 7.106926 7.544627 6.962699 2.126249 4.480385 1.108214 5.560151 9.298878 10.813684 2.192892 6.201909 8.103808 11.541725 4.199354 5.841873 5.545071 7.628259 1.765966 0.000000 4.225094 2.688104 8.666011 6.781883 6.121102 3.108914 9.035772 5.009291 4.030631 4.954921 6.341526 6.258738 7.369879 7.406825 5.361339 2.126526 5.876148 1.108218 9.329826 10.630871 7.351766 2.193858 6.093679 11.682299 4.558754 4.117113 6.695850 8.428532 5.905452 5.361020 0.000000 4.734926 2.533683 8.127562 6.407957 6.355684 3.223980 8.932374 4.717387 3.955008 4.674165 5.935411 5.870190 6.893500 6.921747 5.883289 2.137543 6.762888 1.105868 8.989299 10.175143 8.181758 2.203050 5.885756 11.384332 4.311695 3.983469 6.308612 7.901360 6.894579 6.417351 1.764582 0.000000 8.828350 8.896018 2.494354 4.650281 9.244980 10.878287 3.239452 6.713493 8.217059 6.198266 6.076324 4.845813 3.907838 4.684255 9.349792 10.277463 10.305729 11.018811 2.139589 1.105195 10.912829 12.461727 5.986279 2.204790 8.676015 7.022725 6.818386 4.427333 9.906606 11.164876 11.089925 10.516773 0.000000 8.775910 8.576029 2.712593 3.726257 9.623182 10.748561 3.082068 6.672820 8.157008 5.818917 6.396347 4.408988 3.978066 5.144283 9.530462 9.975696 10.440142 10.500873 2.121001 1.108248 11.251982 11.979291 4.833010 2.193986 8.783910 6.425772 7.318964 5.252639 9.937081 11.194092 10.467096 9.919731 1.763956 0.000000 4.052671 6.348358 8.313833 8.483345 2.986804 6.216399 7.917702 5.652344 5.190731 6.596545 5.543222 7.339435 7.228626 6.396471 2.841003 6.706690 2.193315 8.045414 8.597194 10.030168 1.103685 8.869409 8.904513 10.567586 5.161715 6.975854 5.095017 6.667079 2.559285 3.113520 7.979149 8.688382 10.229027 10.687225 0.000000 4.137924 6.187466 9.327808 9.334430 2.776821 5.404787 9.231519 6.053472 5.191395 7.150908 6.073945 8.119120 8.111431 7.179109 2.790763 6.170116 2.189983 7.506009 9.806731 11.263562 1.102949 8.053474 9.656288 11.954091 4.908288 7.417363 5.463842 7.505218 3.117930 2.566130 7.560206 8.277332 11.417090 11.833372 1.779548 0.000000 4.571564 6.790848 9.718186 9.487345 3.989939 6.316992 9.186452 6.675091 5.920636 7.516898 6.865528 8.429467 8.556860 7.842627 3.496178 6.872978 2.182838 8.047106 9.957149 11.429680 1.104099 8.685496 9.663841 11.934548 5.948314 7.660422 6.482204 8.248227 2.554858 2.517720 7.852145 8.856233 11.726763 12.017200 1.790192 1.792715 0.000000 5.324441 4.144675 10.534217 9.020944 6.478450 2.799931 11.111831 6.509023 5.180049 6.903823 7.606210 8.278752 9.166931 8.875681 5.970961 2.795489 6.406787 2.191256 11.355121 12.689055 7.621577 1.103043 8.517180 13.813589 5.181315 6.292187 7.612212 9.768212 6.818475 5.633588 2.567467 3.118600 13.014496 12.597299 8.445670 7.493490 8.076823 0.000000 5.777634 4.073631 10.118224 8.754772 6.752006 2.976159 11.050845 6.318885 5.159133 6.726674 7.307302 8.008146 8.813287 8.507237 6.491352 2.837114 7.274865 2.193202 11.098478 12.328390 8.475094 1.103513 8.373962 13.581765 5.009875 6.220839 7.316027 9.351656 7.732348 6.691538 3.114205 2.560859 12.550342 12.159973 9.168896 8.269626 9.104386 1.778698 0.000000 6.294919 4.576844 10.638765 8.863874 7.725106 3.996262 11.314427 6.973286 5.890194 7.074544 8.163410 8.340891 9.364212 9.287093 7.199516 3.495110 7.757584 2.182518 11.464400 12.688140 9.090095 1.103927 8.196967 13.853912 6.044410 6.328229 8.351523 10.237029 8.016183 7.077664 2.520049 2.551288 13.050002 12.440862 9.832880 9.054415 9.580829 1.791917 1.790081 0.000000 5.226114 4.803736 4.691640 2.129424 7.180769 7.068729 4.177626 4.224212 5.028970 2.877366 5.171857 2.746555 4.053907 5.096169 6.455261 6.051564 7.026935 6.204048 4.626529 5.727361 8.325993 7.721377 1.106380 6.450500 6.084449 2.425152 6.197034 6.080250 6.354655 7.373866 5.744295 5.857641 6.541278 5.495929 8.246598 9.036821 8.884671 8.203828 8.290683 8.025960 0.000000 5.679769 4.509067 4.759475 2.132094 7.557927 6.817669 5.078272 4.232680 5.024411 2.874787 5.208919 2.787465 4.130627 5.162746 6.995823 5.691542 7.833782 5.637077 5.098365 6.014946 9.194889 7.100993 1.107191 7.030251 5.957296 2.355415 6.236515 6.158822 7.365257 8.087264 5.392385 5.000365 6.665349 5.545318 9.183919 9.743697 9.871984 7.792672 7.526131 7.321408 1.811666 0.000000 6.821497 6.084690 4.603462 2.048276 8.635761 8.415126 4.345013 5.369559 6.370306 3.960911 6.116208 3.320231 4.433872 5.721017 8.044721 7.334736 8.740107 7.343293 4.451016 5.126611 10.005633 8.823224 1.099474 5.865373 7.341421 3.688553 7.202199 6.587058 8.104577 9.115532 6.985667 6.769583 5.978066 4.579863 9.856357 10.680477 10.612842 9.457148 9.299141 9.020345 1.805292 1.805063 0.000000 9.291078 9.612955 4.151034 4.843849 10.172994 11.757469 2.780947 7.671019 9.075336 6.819400 7.441022 5.524185 5.189926 6.266944 9.922088 11.029750 10.508395 11.615253 2.785211 2.190160 11.179191 13.146429 5.682438 1.103099 9.812227 7.346688 8.322612 6.357382 9.815250 11.333409 11.383810 11.209812 3.118612 2.571014 10.518691 11.929520 11.767490 13.615093 13.487176 13.623829 5.920874 6.679560 5.337674 0.000000 10.464958 10.664033 4.569726 5.871405 11.120457 12.775779 4.003222 8.600646 10.076884 7.854904 8.164680 6.475682 5.877641 6.841885 11.037446 12.082245 11.762102 12.703899 3.495612 2.183375 12.363132 14.209450 6.879633 1.104083 10.694382 8.493856 8.975617 6.704588 11.169384 12.625714 12.591945 12.216320 2.559552 2.516334 11.644689 13.023823 13.030134 14.741057 14.438862 14.708049 7.310533 7.756687 6.521535 1.792694 0.000000 9.414987 9.964462 4.051210 5.636541 9.886594 11.943025 3.026284 7.770245 9.196296 7.208434 7.227234 5.935961 5.189164 5.948715 9.823873 11.368943 10.454579 12.148965 2.848331 2.193899 10.916739 13.650643 6.743124 1.103821 9.779933 7.937601 7.944553 5.740687 9.866309 11.384366 12.025361 11.799903 2.558481 3.114577 10.130662 11.593096 11.551597 14.068940 13.900128 14.244081 6.963643 7.684362 6.621184 1.779347 1.789948 0.000000 0.3421217 0.1079842 0.0906125 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= 270 270 270 270 270 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 14184 LenP2D= 42737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.53D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 267 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1185.52864882833 -1185.43053424051 0.098114587816 -1185.86521176739 -0.434677526880 -1185.91206125899 -0.046849491602 -1186.08789180915 -0.175830550159 -1186.09380333799 -0.005911528835 -1186.09434632251 -0.000542984526 -1186.09467651439 -0.000330191880 -1186.09469493963 -0.000018425240 -1186.09474389826 -0.000048958631 -1186.09474324674 0.000000651527 -1186.09474434681 -0.000001100067 -1186.09474436678 -0.000000019977 -1186.09474441253 -0.000000045750 -1186.09474441544 -0.000000002909 -1186.09474441552 -0.000000000075 -1186.09474441553 -0.000000000010 -1186.09474442 17 1.181905905917e+03 -6.957212346248e+03 2.498016049970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43082629e-02 -1.05728970e+00 -1.20527030e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 0.004310295 0.000903005 -0.018477392 -0.014626849 -0.011914770 -0.005848597 0.000162627 -0.012243038 0.012535803 -0.008200150 -0.002077936 -0.001850164 -0.008254949 0.020294738 0.067016773 0.045141528 0.029125268 0.045221140 0.010559579 0.048562321 -0.047598855 0.009752702 0.000988183 0.009294230 -0.001935480 -0.006731569 0.000824933 0.002887719 -0.003069890 -0.006144884 0.002610538 0.007771570 0.008696003 -0.007803661 0.007013919 0.009244481 0.009694373 0.001929585 0.002881842 -0.001284022 0.001810991 0.001362283 0.010370238 -0.014723927 -0.055228517 -0.037821540 -0.024164454 -0.040408719 0.007209184 0.003918955 -0.009947070 0.001396284 -0.004742870 -0.011101106 -0.013991361 -0.046675920 0.039383878 -0.008306575 -0.008751111 0.001807200 -0.002442864 0.011831150 0.002687154 0.011015590 -0.005994090 0.002286268 -0.013623172 -0.004027366 -0.000251906 -0.010033731 0.005602789 -0.004196874 -0.004634744 0.001039545 -0.003428227 0.001067149 -0.001191419 -0.000257077 0.001455747 -0.000648333 0.000262184 -0.002411338 0.000221987 0.001559213 0.000191843 -0.000344811 0.008153530 -0.003152111 0.000231788 0.001912717 0.000110081 -0.000477000 0.003797617 0.003320383 0.005347762 0.004425297 0.003437124 0.004413248 -0.006181053 0.000856207 0.003650535 0.000333025 -0.003910896 -0.001695695 -0.000975355 0.001065183 0.000091168 0.002697221 0.001783944 0.003120665 -0.003508488 0.001421917 0.002147621 0.000580919 -0.003088770 -0.001747557 0.002905219 0.001276293 -0.003115174 -0.003553186 0.004988768 0.002820331 -0.005806510 0.007215201 -0.005532473 -0.000844463 0.004504308 -0.003870311 -0.006152578 0.000794598 0.000827659 -0.002655571 -0.004423089 -0.002392096 0.000710508 0.001345900 0.002467028 0.003837157 0.067016773 0.014560499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1186.11910042157 -1186.11913229352 -0.000031871954 -1186.11907449114 0.000057802389 -1186.11907319332 0.000001297817 -1186.11907523254 -0.000002039225 -1186.11907522270 0.000000009843 -1186.11907533986 -0.000000117161 -1186.11907534094 -0.000000001076 -1186.11907534130 -0.000000000360 -1186.11907534136 -0.000000000062 -1186.11907534136 0.000000000004 -1186.11907534 11 1.180605403297e+03 -6.895750361965e+03 2.468191491634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818429 -18.809102 -18.807574 -18.802539 -18.775841 -18.764642 -18.763775 -10.041277 -10.031409 -10.030633 -10.022089 -9.976970 -9.971098 -9.957270 -9.927665 -9.925848 -9.916240 -9.916204 -9.915635 -9.915573 -9.911529 -9.896660 -9.889435 -9.887948 -1.031692 -1.012069 -1.002971 -0.978694 -0.953636 -0.940321 -0.925447 -0.791997 -0.737845 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0.254372 0.258555 0.260066 0.263006 0.269278 0.271606 0.273921 0.276474 0.277820 0.278776 0.283874 0.293651 0.296936 0.303475 0.305178 0.319078 0.322379 0.333596 0.337275 0.343686 0.353690 0.359381 0.369139 0.372341 0.374483 0.376241 0.383553 0.386596 0.390024 0.399453 0.403090 0.403806 0.415634 0.426586 0.435237 0.444546 0.450965 0.453343 0.463145 0.468316 0.481244 0.491122 0.497755 0.505330 0.518835 0.521926 0.544233 0.557501 0.577783 0.583240 0.599732 0.621002 0.627252 0.636486 0.637850 0.646844 0.650949 0.652945 0.667069 0.685245 0.707571 0.717264 0.729482 0.736979 0.762471 0.794541 0.813882 0.826995 0.842855 0.847040 0.858860 0.872140 0.878057 0.881967 0.888163 0.891069 0.893558 0.897981 0.916003 0.928390 0.930168 0.939712 0.947859 0.972353 0.979457 0.985697 1.015409 1.023449 1.037165 1.044403 1.059201 1.064391 1.066340 1.075036 1.077394 1.085736 1.091840 1.094780 1.096978 1.098744 1.104065 1.107930 1.126082 1.139094 1.163639 1.193399 1.211751 1.229256 1.259571 1.274930 1.318570 1.337060 1.344282 1.359889 1.386218 1.460910 1.635667 1.683866 1.701886 1.713883 1.751678 1.793275 1.819010 22.311077 22.372644 22.383260 22.392461 22.508716 22.513626 22.559284 22.564762 22.567409 22.574016 22.605734 22.634883 22.643095 22.646053 22.657445 22.714329 22.783864 41.499978 41.525163 41.531674 41.538160 41.547627 41.551885 41.557108 29.114851 29.115098 29.114979 29.116285 29.116740 29.116843 29.116567 15.957436 15.957586 15.957920 15.959451 15.955042 15.955527 15.958238 15.953658 15.956377 15.953592 15.953362 15.956457 15.956443 15.954406 15.957610 15.957660 15.957673 2.414896 2.479293 2.545667 2.566316 2.771620 2.815632 2.887183 1.597549 1.634507 1.507575 1.473708 1.588907 1.677407 1.696093 1.680487 1.599598 1.600530 1.568936 1.501667 1.702873 1.842088 1.556734 1.680947 1.563952 1.579454 1.492206 1.470068 1.514095 1.519706 1.169963 1.294074 1.218116 1.244362 1.881218 1.750230 1.670532 1.922697 1.473048 1.482867 1.552736 1.451594 1.470028 1.487074 1.591054 1.512615 1.402050 1.302529 1.478479 1.456645 1.292025 1.544857 1.369405 1.743242 2.004083 1.254286 1.273220 2.080414 1.767807 2.320431 2.242410 2.376206 2.430781 2.122942 2.449472 1.800347 1.819373 2.038086 2.005093 2.243137 2.049444 1.720640 2.045957 2.337971 2.408332 2.177850 1.166637 1.357226 1.266838 1.227557 1.650346 1.389742 1.272092 1.455050 1.586812 1.849283 1.974648 1.654483 1.671918 1.175462 1.116511 1.238452 1.240951 1.260159 1.358189 1.423485 1.144673 1.183015 1.323136 1.404989 1.442312 1.223150 1.387398 1.216851 1.375691 1.362121 1.363851 1.503910 1.735277 2.154990 1.467900 1.561226 1.645364 1.555047 1.565575 1.489816 1.584882 1.520735 1.426955 1.617092 1.537242 1.404048 1.566926 1.678666 1.608043 1.601514 1.843204 1.345476 1.513668 1.471138 1.274528 1.462506 1.571663 1.539113 1.603345 2.060655 2.183965 2.054494 1.713146 2.328641 2.319910 2.479695 2.197577 1.916147 1.801280 1.790131 2.086801 2.067477 2.211926 1.762580 2.143103 2.127829 1.979573 1.979427 2.058902 2.637005 2.286112 2.435625 2.816286 2.263814 2.462934 2.113491 2.040439 2.235316 2.802450 2.157946 2.399677 2.271147 2.475455 2.607693 2.448547 2.611144 2.393023 2.357152 2.529784 2.501910 2.285643 2.594527 2.610138 2.609656 2.680329 2.733087 2.711451 2.704301 2.780794 2.729202 2.802482 3.078092 2.999914 2.782430 2.977768 2.825561 2.856908 2.755181 2.846513 2.889896 2.945472 2.892020 2.863124 2.951761 2.802979 2.883587 2.709990 2.600642 2.654280 2.556544 2.642670 2.559694 2.658892 2.673529 2.633273 2.713033 2.662140 2.690627 2.826531 2.673088 2.728440 2.881055 2.944306 2.868942 2.840613 2.864381 2.919046 3.128929 3.166377 2.775102 2.875412 2.821427 2.928812 2.974918 5.128805 5.158474 5.142748 5.449315 5.411253 5.420175 5.200161 57.405204 57.405512 57.406336 57.407086 57.390707 57.408388 57.403837 57.403618 57.403666 57.405527 57.402070 57.378224 57.378580 57.378189 57.391726 57.399539 57.384702 105.848898 105.845445 105.843858 105.845683 105.840926 105.842676 105.841003 1.180605403297D+03 PT10432.900S Sun Feb 4 21:48:40 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O 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 H H H H H H H H -0.239270 -0.290522 -0.291058 -0.250417 -0.213690 -0.190100 -0.174062 0.477103 -0.176047 -0.512615 -0.401844 0.226308 0.268075 -0.358553 0.306965 0.290557 -0.483795 -0.489968 0.236587 -0.481158 -0.685032 -0.684380 -0.534570 -0.686430 0.279953 0.283988 0.276436 0.253225 0.249500 0.237119 0.240512 0.243621 0.253674 0.237074 0.229004 0.241476 0.224655 0.244537 0.226041 0.226453 0.231885 0.223543 0.244707 0.242299 0.224702 0.223514 0.00000 -18.76464 -18.76377 -10.04128 -10.03141 -10.03063 -10.02209 -9.97697 -9.97110 -9.95727 -9.92766 -9.92585 -9.91624 -9.91620 -9.91564 -9.91557 -9.91153 -9.89666 -9.88943 -9.88795 -1.03169 -1.01207 -1.00297 -0.97869 -0.95364 -0.94032 -0.92545 -0.79200 -0.73785 -0.72124 -0.71531 -0.70274 -0.69329 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0.33360 0.33728 0.34369 0.35369 0.35938 0.36914 0.37234 0.37448 0.37624 0.38355 0.38660 0.39002 0.39945 0.40309 0.40381 0.41563 0.42659 0.43524 0.44455 0.45096 0.45334 0.46314 0.46832 0.48124 0.49112 0.49775 0.50533 0.51883 0.52193 0.54423 0.55750 0.57778 0.58324 0.59973 0.62100 0.62725 0.63649 0.63785 0.64684 0.65095 0.65295 0.66707 0.68524 0.70757 0.71726 0.72948 0.73698 0.76247 0.79454 0.81388 0.82700 0.84285 0.84704 0.85886 0.87214 0.87806 0.88197 0.88816 0.89107 0.89356 0.89798 0.91600 0.92839 0.93017 0.93971 0.94786 0.97235 0.97946 0.98570 1.01541 1.02345 1.03717 1.04440 1.05920 1.06439 1.06634 1.07504 1.07739 1.08574 1.09184 1.09478 1.09698 1.09874 1.10406 1.10793 1.12608 1.13909 1.16364 1.19340 1.21175 1.22926 1.25957 1.27493 1.31857 1.33706 1.34428 1.35989 1.38622 1.46091 1.63567 1.68387 1.70189 1.71388 1.75168 1.79327 1.81901 22.31108 22.37264 22.38326 22.39246 22.50872 22.51363 22.55928 22.56476 22.56741 22.57402 22.60573 22.63488 22.64309 22.64605 22.65744 22.71433 22.78386 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13245 0.85919 0.95387 0.90687 1.24551 0.99026 1.16836 0.45696 0.16907 0.36918 1.13240 0.85924 0.94912 0.91165 1.04290 1.14608 1.23012 0.22181 0.35580 0.43502 1.13236 0.85931 0.94611 0.91041 0.99068 1.25239 1.18752 0.19041 0.45451 0.37505 1.13231 0.85937 0.94370 0.90487 1.17685 1.19410 1.06261 0.37700 0.37453 0.23813 1.13253 0.85915 0.97586 0.86079 1.04160 1.27733 1.05824 0.38683 0.43785 0.21476 1.13254 0.85913 0.97880 0.85635 1.22616 1.11227 1.03644 0.38041 0.30873 0.32804 1.13254 0.85912 0.97925 0.85400 1.28268 1.02427 1.06821 0.40143 0.31178 0.29001 1.17433 0.81392 0.75237 0.41363 0.88062 0.84461 0.88482 -0.19389 0.07385 -0.14764 1.17453 0.81386 0.75338 0.66586 0.92062 0.68671 0.87994 0.08479 0.02290 0.17444 1.17427 0.81394 0.74189 0.58670 0.90236 0.84886 0.89570 0.08629 0.22706 0.21812 1.17435 0.81405 0.74884 0.57234 0.91438 0.83048 0.87908 0.09938 0.21529 0.17607 1.17440 0.81385 0.77022 0.31954 0.90954 0.80649 0.83073 -0.00019 0.11087 0.01476 1.17438 0.81395 0.76614 0.34568 0.74594 0.88187 0.91998 -0.04852 0.09256 0.04803 1.17436 0.81405 0.75187 0.54866 0.92561 0.81618 0.88297 0.07466 0.18861 0.17690 1.17471 0.81395 0.81346 0.23918 0.71778 0.82100 0.87684 0.14710 0.02536 0.05110 1.17472 0.81393 0.81308 0.24682 0.78187 0.85729 0.77392 0.04628 0.05701 0.12983 1.17424 0.81423 0.72673 0.64217 0.93075 0.86367 0.89327 0.20307 0.07354 0.16356 1.17423 0.81423 0.72597 0.64447 0.89812 0.88018 0.91036 0.09912 0.15804 0.18784 1.17474 0.81395 0.81290 0.25856 0.87483 0.76114 0.76953 0.06221 0.12216 0.08909 1.17423 0.81423 0.72660 0.63868 0.84221 0.91537 0.93060 0.08102 0.18287 0.17534 1.17423 0.81442 0.72494 0.68328 0.93301 0.85412 0.92290 0.23211 0.13243 0.18957 1.17423 0.81442 0.72489 0.68408 0.85149 0.92986 0.92942 0.12028 0.21506 0.21583 1.17435 0.81430 0.74898 0.68973 0.93050 0.92362 0.78043 0.19072 0.17392 0.10596 1.17423 0.81442 0.72489 0.68306 0.88414 0.91270 0.91299 0.16982 0.19326 0.19364 0.50419 0.21345 0.51149 0.21555 0.51170 0.21994 0.51117 0.23526 0.50683 0.24774 0.50524 0.24774 0.50522 0.24853 0.50670 0.24729 0.50722 0.24770 0.50497 0.24638 0.50939 0.26459 0.50839 0.25485 0.51057 0.27395 0.50847 0.25643 0.50917 0.26270 0.51042 0.27166 0.51097 0.25705 0.51191 0.26609 0.51281 0.24157 0.50860 0.25577 0.51064 0.27290 0.50954 0.26536 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 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O 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 H H H H H H H H -0.251738 -0.284135 -0.298738 -0.263478 -0.244945 -0.218876 -0.203282 0.503396 -0.177021 -0.495185 -0.424259 0.249788 0.259994 -0.353862 0.319525 0.305249 -0.485224 -0.492549 0.260890 -0.481166 -0.661028 -0.659560 -0.532513 -0.663153 0.282361 0.272958 0.268360 0.253574 0.245424 0.247025 0.246241 0.246011 0.245078 0.248648 0.226013 0.236758 0.215481 0.235094 0.228133 0.217926 0.231979 0.221994 0.245612 0.235634 0.216460 0.225104 0.00000 -5.77538676e-02 -1.24006583e+00 -1.12754602e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1468 -3.1519 -2.8659 4.2626 -131.8572 -130.4388 -137.5309 -1.2068 -14.1287 4.1020 1.4185 2.8368 -4.2553 -1.2068 -14.1287 4.1020 -111.1062 -29.6428 -1.1891 34.8604 -66.0928 -20.9714 -7.2362 -29.1515 -37.5395 -34.3509 -10544.2121 -3183.9717 -930.4787 -409.9214 -325.1100 -381.6869 -242.6803 -7.3678 -169.0632 -2270.5980 -2072.6229 -700.9728 -27.9710 -55.0017 -148.5057 0 -1186.1190753 4.579E-9 1.223E-5 1.0545892,2.1091186,-3.1637078,-0.8972216,-10.5043088,3.0497005 C01[X(C17H22O7)] -0.0577539 -1.2400658 -1.127546 @ -0.000000482 -0.000021473 0.000002987 0.000011223 -0.000007393 0.000004043 0.000004291 0.000013192 -0.000032936 0.000008584 0.000036301 0.000005609 -0.000000966 -0.000002401 0.000000279 0.000018378 0.000014766 0.000009194 0.000004740 0.000016935 -0.000026748 -0.000005647 0.000003418 0.000010011 0.000006726 0.000019571 -0.000022504 0.000013404 0.000013701 0.000001482 0.000003978 -0.000001201 -0.000000494 -0.000022945 -0.000035955 -0.000012543 -0.000021142 -0.000000409 0.000019248 0.000008100 0.000003275 -0.000006196 -0.000003131 -0.000000028 0.000009808 -0.000043314 -0.000007601 0.000000883 0.000000233 0.000028206 -0.000001186 0.000029785 -0.000020289 0.000003898 0.000021422 -0.000024161 0.000050917 -0.000033109 0.000017224 -0.000008081 0.000003457 -0.000018402 -0.000009383 -0.000015617 0.000004419 -0.000001238 -0.000000636 -0.000018652 -0.000001055 0.000016333 -0.000010716 0.000008300 -0.000003146 0.000000508 0.000003051 -0.000000270 -0.000001257 -0.000000787 -0.000004107 -0.000000556 0.000002358 -0.000003432 0.000001379 -0.000000001 0.000002277 -0.000005210 -0.000002178 0.000000660 -0.000006009 -0.000000373 -0.000003217 0.000004214 -0.000000617 -0.000004338 0.000002834 -0.000002121 0.000004207 -0.000005285 -0.000002065 0.000004503 -0.000002576 -0.000002916 -0.000000913 -0.000000005 0.000003094 0.000001688 0.000003953 -0.000000749 0.000000414 0.000001561 -0.000002434 0.000001740 -0.000002028 0.000001546 0.000001701 0.000001332 0.000004784 0.000000246 -0.000003442 0.000002890 -0.000000512 0.000001695 -0.000000982 0.000003110 0.000000815 0.000001276 0.000001344 -0.000001753 0.000001835 -0.000002840 0.000000695 -0.000003214 -0.000003257 0.000002121 -0.000000649 0.000000475 0.000004688 -0.000006042 316.1776999999998 AuxInfo=1/0/N:24,21,22,23,20,17,18,11,14,10,8,13,12,19,15,16,9,7,5,6,4,3,1,2/E:(2,3)(6,7)(15,16)(19,20)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:46OOOOO1O1O1C3CC3C3C3C3C3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8;s8;s4s10;s3s12;s11s13;s1s5;s2s6;s15;s16;s3s7;s19;s17;s18;s4;s20;s9;s10;s11;s14;s17;s17;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000239460 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.1776999999998 0 1 AuxInfo=1/0/N:24,21,22,23,20,17,18,11,14,10,8,13,12,19,15,16,9,7,5,6,4,3,1,2/E:(2,3)(6,7)(15,16)(19,20)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:46OOOOO1O1O1C3CC3C3C3C3C3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8;s8;s4s10;s3s12;s11s13;s1s5;s2s6;s15;s16;s3s7;s19;s17;s18;s4;s20;s9;s10;s11;s14;s17;s17;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31003.inp" -scrdir="/scratch/" chk=000239460-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 000239460 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 16 16 16 16 16 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000035 0.080722 0.025570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.140902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2060.8344040703 284 664 284 90 90 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 46 46 46 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 0 0 0 0 0 0 0 0 0 0 0 316.1776999999998 AuxInfo=1/0/N:24,21,22,23,20,17,18,11,14,10,8,13,12,19,15,16,9,7,5,6,4,3,1,2/E:(2,3)(6,7)(15,16)(19,20)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:46OOOOO1O1O1C3CC3C3C3C3C3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8;s8;s4s10;s3s12;s11s13;s1s5;s2s6;s15;s16;s3s7;s19;s17;s18;s4;s20;s9;s10;s11;s14;s17;s17;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342039 0.000000 6.419216 6.407387 0.000000 5.640369 5.135310 2.743755 0.000000 2.338936 4.035725 7.002612 7.092447 0.000000 3.075721 2.341660 8.393777 7.436138 3.813816 0.000000 6.555469 7.060283 2.350884 3.053371 7.401909 9.097055 0.000000 2.478804 2.424693 4.231706 3.760449 3.513344 4.203727 5.012575 0.000000 1.500735 1.459368 5.738526 5.034970 2.768797 2.751132 6.382496 1.507391 0.000000 3.287679 2.813712 3.746894 2.491736 4.798372 5.021401 4.327005 1.415623 2.544250 0.000000 3.336290 3.681118 3.729565 4.230224 3.450476 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1.093856 5.567274 6.990024 6.771805 8.130549 3.679752 4.709684 7.260769 9.402285 5.850205 5.873271 4.787018 5.015666 2.536009 0.000000 2.519955 4.742821 7.755908 7.108419 3.232463 5.010219 7.192967 4.618533 3.997077 5.199246 5.145493 6.154670 6.536969 6.098047 2.138705 5.146591 1.105472 6.228673 7.976935 9.486340 2.203799 7.192762 7.158014 10.071368 4.430575 5.225496 5.120864 6.751823 0.000000 2.706419 4.580312 8.874273 8.140150 3.096287 4.019041 8.641492 5.154491 4.057705 5.930877 5.766990 7.106926 7.544627 6.962698 2.126248 4.480385 1.108215 5.560151 9.298878 10.813683 2.192893 6.201909 8.103807 11.541725 4.199354 5.841873 5.545071 7.628259 1.765966 0.000000 4.225095 2.688105 8.666011 6.781883 6.121103 3.108914 9.035773 5.009291 4.030632 4.954922 6.341527 6.258739 7.369880 7.406825 5.361339 2.126526 5.876148 1.108218 9.329827 10.630871 7.351766 2.193857 6.093679 11.682300 4.558754 4.117114 6.695850 8.428533 5.905453 5.361020 0.000000 4.734927 2.533683 8.127563 6.407957 6.355685 3.223980 8.932375 4.717387 3.955009 4.674166 5.935412 5.870190 6.893500 6.921748 5.883289 2.137543 6.762889 1.105867 8.989299 10.175143 8.181759 2.203049 5.885757 11.384332 4.311695 3.983469 6.308613 7.901360 6.894580 6.417351 1.764582 0.000000 8.828349 8.896017 2.494354 4.650282 9.244979 10.878287 3.239452 6.713493 8.217058 6.198266 6.076323 4.845813 3.907838 4.684254 9.349792 10.277462 10.305728 11.018811 2.139589 1.105195 10.912828 12.461726 5.986279 2.204790 8.676015 7.022725 6.818386 4.427332 9.906605 11.164876 11.089926 10.516773 0.000000 8.775910 8.576029 2.712593 3.726257 9.623182 10.748562 3.082068 6.672820 8.157008 5.818917 6.396347 4.408988 3.978066 5.144283 9.530462 9.975696 10.440142 10.500874 2.121002 1.108248 11.251982 11.979292 4.833010 2.193986 8.783910 6.425773 7.318964 5.252639 9.937081 11.194092 10.467097 9.919732 1.763956 0.000000 4.052671 6.348358 8.313833 8.483345 2.986804 6.216399 7.917702 5.652344 5.190731 6.596545 5.543222 7.339435 7.228626 6.396471 2.841003 6.706689 2.193315 8.045414 8.597194 10.030168 1.103684 8.869409 8.904513 10.567586 5.161716 6.975854 5.095018 6.667079 2.559284 3.113520 7.979150 8.688382 10.229026 10.687225 0.000000 4.137925 6.187467 9.327808 9.334430 2.776822 5.404787 9.231520 6.053472 5.191396 7.150909 6.073946 8.119121 8.111432 7.179109 2.790764 6.170116 2.189983 7.506009 9.806731 11.263562 1.102949 8.053474 9.656288 11.954091 4.908288 7.417363 5.463843 7.505219 3.117929 2.566130 7.560207 8.277332 11.417090 11.833372 1.779549 0.000000 4.571565 6.790849 9.718186 9.487345 3.989940 6.316993 9.186452 6.675092 5.920637 7.516899 6.865528 8.429467 8.556861 7.842628 3.496178 6.872978 2.182839 8.047107 9.957149 11.429680 1.104100 8.685496 9.663841 11.934548 5.948314 7.660422 6.482205 8.248227 2.554857 2.517721 7.852146 8.856234 11.726762 12.017200 1.790192 1.792715 0.000000 5.324442 4.144676 10.534218 9.020944 6.478451 2.799931 11.111831 6.509023 5.180050 6.903823 7.606211 8.278753 9.166931 8.875681 5.970961 2.795490 6.406787 2.191256 11.355121 12.689055 7.621577 1.103043 8.517181 13.813589 5.181316 6.292187 7.612212 9.768212 6.818475 5.633588 2.567467 3.118600 13.014496 12.597299 8.445670 7.493490 8.076823 0.000000 5.777634 4.073632 10.118224 8.754772 6.752006 2.976158 11.050846 6.318885 5.159133 6.726674 7.307302 8.008146 8.813288 8.507237 6.491351 2.837114 7.274865 2.193202 11.098479 12.328390 8.475094 1.103513 8.373963 13.581765 5.009875 6.220840 7.316027 9.351655 7.732348 6.691537 3.114205 2.560859 12.550342 12.159974 9.168896 8.269626 9.104386 1.778699 0.000000 6.294919 4.576844 10.638764 8.863873 7.725106 3.996262 11.314427 6.973286 5.890194 7.074544 8.163410 8.340892 9.364212 9.287093 7.199515 3.495110 7.757584 2.182518 11.464400 12.688140 9.090096 1.103928 8.196967 13.853911 6.044410 6.328229 8.351523 10.237028 8.016184 7.077664 2.520048 2.551287 13.050002 12.440862 9.832880 9.054415 9.580830 1.791917 1.790082 0.000000 5.226113 4.803735 4.691640 2.129424 7.180769 7.068729 4.177627 4.224212 5.028969 2.877366 5.171856 2.746555 4.053907 5.096169 6.455261 6.051563 7.026935 6.204048 4.626529 5.727361 8.325993 7.721376 1.106380 6.450500 6.084448 2.425152 6.197034 6.080250 6.354655 7.373866 5.744295 5.857641 6.541278 5.495929 8.246598 9.036821 8.884672 8.203828 8.290683 8.025959 0.000000 5.679768 4.509067 4.759475 2.132094 7.557926 6.817669 5.078272 4.232680 5.024410 2.874786 5.208919 2.787465 4.130626 5.162745 6.995822 5.691542 7.833781 5.637077 5.098365 6.014946 9.194889 7.100993 1.107191 7.030251 5.957295 2.355415 6.236514 6.158822 7.365257 8.087263 5.392385 5.000366 6.665349 5.545319 9.183919 9.743697 9.871984 7.792672 7.526131 7.321407 1.811665 0.000000 6.821497 6.084690 4.603462 2.048276 8.635761 8.415127 4.345013 5.369560 6.370306 3.960912 6.116208 3.320231 4.433872 5.721017 8.044721 7.334736 8.740107 7.343293 4.451016 5.126611 10.005633 8.823225 1.099475 5.865372 7.341421 3.688553 7.202199 6.587058 8.104578 9.115532 6.985668 6.769584 5.978066 4.579863 9.856357 10.680477 10.612842 9.457149 9.299142 9.020346 1.805293 1.805063 0.000000 9.291077 9.612954 4.151033 4.843849 10.172994 11.757469 2.780946 7.671019 9.075335 6.819399 7.441021 5.524184 5.189926 6.266943 9.922088 11.029749 10.508395 11.615253 2.785211 2.190159 11.179190 13.146429 5.682438 1.103099 9.812226 7.346687 8.322611 6.357382 9.815250 11.333408 11.383810 11.209812 3.118612 2.571014 10.518690 11.929520 11.767490 13.615093 13.487176 13.623829 5.920874 6.679559 5.337673 0.000000 10.464957 10.664032 4.569726 5.871405 11.120457 12.775779 4.003222 8.600646 10.076884 7.854903 8.164679 6.475682 5.877640 6.841884 11.037446 12.082244 11.762102 12.703899 3.495612 2.183374 12.363131 14.209449 6.879633 1.104083 10.694382 8.493855 8.975616 6.704588 11.169384 12.625713 12.591945 12.216320 2.559552 2.516333 11.644689 13.023823 13.030134 14.741057 14.438862 14.708048 7.310533 7.756687 6.521535 1.792694 0.000000 9.414986 9.964462 4.051210 5.636541 9.886594 11.943025 3.026284 7.770246 9.196296 7.208434 7.227234 5.935960 5.189164 5.948715 9.823874 11.368942 10.454579 12.148965 2.848331 2.193898 10.916739 13.650643 6.743124 1.103821 9.779933 7.937600 7.944553 5.740688 9.866309 11.384366 12.025361 11.799903 2.558481 3.114576 10.130662 11.593096 11.551597 14.068941 13.900128 14.244081 6.963643 7.684362 6.621184 1.779347 1.789948 0.000000 C17H22O7 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 0 0 0 0 0 0 0 0 0 0 0 316.1776999999998 AuxInfo=1/0/N:24,21,22,23,20,17,18,11,14,10,8,13,12,19,15,16,9,7,5,6,4,3,1,2/E:(2,3)(6,7)(15,16)(19,20)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:46OOOOO1O1O1C3CC3C3C3C3C3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8;s8;s4s10;s3s12;s11s13;s1s5;s2s6;s15;s16;s3s7;s19;s17;s18;s4;s20;s9;s10;s11;s14;s17;s17;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3421217 0.1079843 0.0906125 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= 17766 NPrTT= 90670 LenC2= 14184 LenP2D= 42737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.52D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 267 267 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1185.54448280722 -1185.28850211283 0.255980694389 -1185.85851735361 -0.570015240780 -1185.96591816486 -0.107400811243 -1186.10858756859 -0.142669403730 -1186.11751367049 -0.008926101903 -1186.11861862135 -0.001104950856 -1186.11897469823 -0.000356076883 -1186.11900008415 -0.000025385917 -1186.11900468479 -0.000004600647 -1186.11901532066 -0.000010635868 -1186.11901526148 0.000000059177 -1186.11901565112 -0.000000389636 -1186.11901573997 -0.000000088851 -1186.11901578045 -0.000000040479 -1186.11901578111 -0.000000000661 -1186.11901578111 0.000000000002 -1186.11901578111 0.000000000002 -1186.11901578 18 1.180605604470e+03 -6.895750855470e+03 2.468191831149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518774. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.66D+02 6.11D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.63D+02 2.62D+00. 138 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 5.35D-01 4.98D-02. 138 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.93D-04 1.17D-03. 89 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.94D-08 1.38D-05. 11 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.43D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.22D-15 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 655 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.271 -5.984 199.295 2.257 -21.148 168.395 408.652 -32.140 326.641 6.910 -68.940 336.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4544.600S Sun Feb 4 22:07:56 2018 -18.81844 -18.80910 -18.80756 -18.80254 -18.77585 -18.76462 -18.76377 -10.04129 -10.03137 -10.03063 -10.02209 -9.97695 -9.97110 -9.95728 -9.92768 -9.92585 -9.91624 -9.91619 -9.91563 -9.91557 -9.91153 -9.89666 -9.88943 -9.88794 -1.03169 -1.01207 -1.00296 -0.97870 -0.95363 -0.94032 -0.92544 -0.79200 -0.73785 -0.72124 -0.71531 -0.70274 -0.69329 -0.66023 -0.64347 -0.61024 -0.60518 -0.57861 -0.56284 -0.54784 -0.52187 -0.51601 -0.50969 -0.48519 -0.45649 -0.44846 -0.44822 -0.44470 -0.43834 -0.43300 -0.42267 -0.42092 -0.41859 -0.41174 -0.40727 -0.39969 -0.39683 -0.38556 -0.37585 -0.36883 -0.36441 -0.35828 -0.35497 -0.34875 -0.34508 -0.34101 -0.33356 -0.33139 -0.32934 -0.32772 -0.31954 -0.31485 -0.31453 -0.31030 -0.30472 -0.30426 -0.29473 -0.28395 -0.27954 -0.26975 -0.26430 -0.24158 -0.23502 -0.23048 -0.22449 -0.20028 -0.06416 -0.05545 -0.04740 -0.04083 -0.03504 0.02797 0.05553 0.06339 0.07695 0.07952 0.08753 0.09097 0.09401 0.10095 0.10664 0.10774 0.11339 0.12410 0.13139 0.13741 0.14010 0.15268 0.15732 0.15773 0.16117 0.16348 0.16476 0.16614 0.16795 0.16856 0.16959 0.17494 0.17941 0.18275 0.18515 0.18604 0.18942 0.19109 0.19278 0.19356 0.19474 0.19973 0.20582 0.22113 0.22814 0.24256 0.24579 0.25438 0.25855 0.26007 0.26305 0.26930 0.27162 0.27392 0.27648 0.27784 0.27879 0.28389 0.29364 0.29693 0.30354 0.30521 0.31907 0.32241 0.33373 0.33729 0.34373 0.35369 0.35939 0.36914 0.37235 0.37448 0.37626 0.38356 0.38661 0.39002 0.39947 0.40309 0.40381 0.41565 0.42664 0.43523 0.44454 0.45099 0.45337 0.46319 0.46832 0.48125 0.49116 0.49778 0.50536 0.51885 0.52200 0.54425 0.55752 0.57778 0.58322 0.59977 0.62107 0.62727 0.63650 0.63790 0.64686 0.65099 0.65297 0.66709 0.68530 0.70757 0.71727 0.72946 0.73698 0.76251 0.79457 0.81390 0.82698 0.84284 0.84703 0.85891 0.87219 0.87808 0.88196 0.88816 0.89108 0.89358 0.89796 0.91602 0.92839 0.93019 0.93973 0.94788 0.97237 0.97947 0.98570 1.01541 1.02346 1.03717 1.04440 1.05923 1.06439 1.06635 1.07504 1.07738 1.08574 1.09187 1.09479 1.09698 1.09876 1.10407 1.10792 1.12614 1.13920 1.16372 1.19341 1.21175 1.22926 1.25958 1.27495 1.31855 1.33706 1.34429 1.35988 1.38623 1.46093 1.63568 1.68394 1.70192 1.71390 1.75168 1.79329 1.81899 22.31108 22.37265 22.38326 22.39248 22.50870 22.51363 22.55928 22.56476 22.56742 22.57402 22.60574 22.63488 22.64310 22.64606 22.65744 22.71434 22.78387 41.49998 41.52518 41.53167 41.53816 41.54764 41.55189 41.55711 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 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O 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 H H H H H H H H -0.251977 -0.284034 -0.298772 -0.263556 -0.245283 -0.218801 -0.203314 0.503231 -0.177040 -0.495422 -0.424081 0.250134 0.260021 -0.353912 0.320378 0.304964 -0.485321 -0.492531 0.260926 -0.481147 -0.661045 -0.659534 -0.532507 -0.663152 0.282371 0.272946 0.268311 0.253594 0.245393 0.247037 0.246233 0.246013 0.245070 0.248637 0.226015 0.236766 0.215484 0.235090 0.228128 0.217927 0.231958 0.221998 0.245620 0.235623 0.216461 0.225100 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 22 23 24 O O O O O O O C C C C C C C C C C C C C C C C C -0.251977 -0.284034 -0.298772 -0.263556 -0.245283 -0.218801 -0.203314 0.503231 0.105331 -0.222476 -0.155770 0.250134 0.260021 -0.100318 0.320378 0.304964 0.007109 -0.000284 0.260926 0.012560 0.017220 0.021611 0.167069 0.014032 0.00000 2.01058337e-01 -1.41262596e+00 8.81760932e-01 2.73271312e+02 -5.98402697e+00 1.99295057e+02 2.25712219e+00 -2.11479895e+01 1.68394675e+02 -9.7060 -5.6243 -3.2771 -0.0009 -0.0007 -0.0003 9.0237 18.5080 21.6486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1050 18.3489 21.6032 26.2064 32.9701 37.1056 49.7262 55.7158 60.3333 60.4942 63.5574 72.2739 100.0893 136.4437 148.5453 164.5299 176.1318 186.4078 190.0117 194.8080 197.2934 217.5079 243.8308 255.0246 269.4299 281.7188 293.6732 316.4573 335.0254 352.6107 376.2049 452.8844 488.7327 503.8523 522.0137 533.6662 535.6442 550.1615 561.5638 573.2151 627.5830 639.5015 650.5351 662.0783 727.8447 731.5622 771.7526 790.3035 793.1305 793.7720 813.2893 834.7205 836.3703 848.6938 859.0819 886.7809 947.1994 953.4268 976.0769 1004.1000 1006.1891 1008.7749 1021.6593 1055.4206 1057.9576 1078.7815 1083.5531 1085.7730 1086.5541 1095.3438 1109.2597 1112.5671 1116.7465 1129.7113 1149.3053 1167.3714 1194.8623 1242.8532 1242.9973 1243.9272 1259.1587 1264.7197 1315.4430 1332.7947 1338.8180 1342.8412 1350.9538 1398.2410 1398.3528 1399.3461 1401.4841 1413.2189 1442.3989 1442.5780 1442.7323 1447.3744 1465.9596 1470.8470 1472.4732 1472.6271 1472.9674 1482.2751 1482.6177 1482.8308 1499.5757 1598.7854 1613.8872 1649.2342 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