Gaussian 09 GINC-KIMIK2077 CBGUSER 000275896 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13466.inp" -scrdir="/scratch/" chk=000275896.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275896 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 3 5 4 6 7 17 18 8 19 20 8 9 7 10 11 12 13 21 14 22 15 23 16 24 16 25 15 26 27 28 1.3789 1.499 1.4545 1.499 1.4545 1.5202 1.106 1.1061 1.5202 1.106 1.1061 1.4383 1.3874 1.4383 1.3874 1.3838 1.3838 1.4055 1.0866 1.4055 1.0866 1.4073 1.0866 1.4073 1.0866 1.3959 1.0887 1.3959 1.0887 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 1 7 7 17 2 2 2 8 8 19 1 1 8 2 2 7 3 3 6 4 4 5 5 5 13 6 6 14 7 7 15 8 8 16 9 9 16 10 10 15 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 5 4 6 6 7 17 18 17 18 18 8 19 20 19 20 20 8 9 9 7 10 10 6 11 11 5 12 12 13 21 21 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26 14 27 27 13 28 28 111.7054 109.9103 138.3843 111.7054 109.9103 138.3844 101.4389 112.3477 112.3448 111.9376 111.9343 106.9317 101.439 112.3481 112.3442 111.9381 111.934 106.9317 106.6252 132.7682 120.6067 106.6252 132.7681 120.6067 110.3203 129.1765 120.5032 110.3201 129.1765 120.5034 118.3576 120.9395 120.703 118.3576 120.9392 120.7032 118.4096 121.2707 120.3198 118.4094 121.271 120.3196 120.997 119.3061 119.6969 120.997 119.3064 119.6967 121.1259 119.1836 119.6905 121.126 119.183 119.691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 2 5 5 5 2 2 3 3 1 1 1 6 6 6 1 1 4 4 1 1 17 17 18 18 2 2 19 19 20 20 1 1 9 9 1 1 8 8 2 2 10 10 2 2 7 7 3 3 6 6 4 4 5 5 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 13 13 14 14 14 14 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 15 4 6 4 6 7 17 18 7 17 18 8 9 8 9 8 19 20 8 19 20 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6671 LenP2D= 22834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.06D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00884 0.00910 0.01167 0.01317 0.01385 0.01405 0.01605 0.01745 0.01822 0.02047 0.02047 0.02081 0.02081 0.02084 0.02084 0.02142 0.02142 0.02165 0.02165 0.02187 0.02188 0.04448 0.05209 0.07156 0.07185 0.08363 0.08377 0.08839 0.09525 0.15768 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16025 0.21757 0.22000 0.22604 0.22613 0.23849 0.24158 0.24566 0.24585 0.25000 0.26469 0.28195 0.29675 0.30019 0.31354 0.33017 0.33020 0.33022 0.33022 0.33165 0.34942 0.34950 0.34968 0.34980 0.35209 0.35213 0.35216 0.35298 0.36220 0.37000 0.38281 0.39955 0.41739 0.41787 0.43491 0.44450 0.45227 0.45464 0.46742 0.46817 0.47842 0.51117 RFO step: Lambda=-8.14439736D-06. 1 2 0.00052240 0.00000034 0.00000026 0.00000009 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 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 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 2.61645 2.86066 2.76184 2.86066 2.76184 2.89685 2.09433 2.09434 2.89685 2.09433 2.09434 2.72332 2.67022 2.72332 2.67022 2.64927 2.64927 2.67727 2.07103 2.67727 2.07103 2.68761 2.07205 2.68761 2.07205 2.67527 2.07115 2.67528 2.07115 2.07097 2.07097 1.93996 1.92166 2.42157 1.93996 1.92165 2.42157 1.77657 1.96509 1.96507 1.95068 1.95064 1.85830 1.77657 1.96509 1.96506 1.95068 1.95064 1.85830 1.87063 2.31230 2.10025 1.87063 2.31230 2.10025 1.91595 2.26520 2.10203 1.91595 2.26520 2.10203 2.07338 2.11072 2.09908 2.07338 2.11072 2.09908 2.07755 2.11080 2.09484 2.07755 2.11080 2.09484 2.10827 2.08753 2.08739 2.10827 2.08753 2.08739 2.10489 2.08879 2.08950 2.10489 2.08879 2.08951 3.14158 0.00001 0.00001 -3.14155 -0.00002 -2.09110 2.09102 3.14154 1.05045 -1.05062 0.00000 3.14159 -3.14155 0.00004 -0.00002 -2.09111 2.09101 3.14154 1.05044 -1.05062 0.00000 3.14159 -3.14156 0.00003 0.00002 -3.14158 2.10124 -1.04036 -2.10116 1.04042 0.00002 -3.14158 2.10125 -1.04035 -2.10115 1.04043 -0.00001 3.14159 3.14158 0.00000 -3.14158 0.00001 0.00001 -3.14158 -0.00001 3.14159 3.14159 0.00000 -3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00012 -0.00003 -0.00017 -0.00003 -0.00017 0.00020 -0.00007 -0.00007 0.00020 -0.00007 -0.00007 -0.00075 0.00039 -0.00075 0.00039 0.00024 0.00024 -0.00062 -0.00010 -0.00062 -0.00010 -0.00060 -0.00004 -0.00060 -0.00004 0.00035 -0.00002 0.00035 -0.00002 -0.00008 -0.00008 -0.00034 0.00012 0.00023 -0.00034 0.00012 0.00023 0.00012 -0.00006 -0.00005 -0.00003 -0.00003 0.00005 0.00012 -0.00006 -0.00005 -0.00003 -0.00003 0.00005 0.00017 -0.00014 -0.00003 0.00017 -0.00014 -0.00003 -0.00007 0.00003 0.00003 -0.00007 0.00003 0.00003 0.00000 -0.00013 0.00013 0.00000 -0.00013 0.00013 0.00006 -0.00009 0.00004 0.00006 -0.00009 0.00004 0.00001 0.00014 -0.00015 0.00001 0.00014 -0.00015 -0.00008 0.00014 -0.00006 -0.00008 0.00014 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 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 0.00000 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 0.00000 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 0.00016 0.00019 -0.00098 0.00019 -0.00098 -0.00003 0.00006 0.00006 -0.00003 0.00006 0.00006 -0.00065 0.00017 -0.00065 0.00017 -0.00017 -0.00017 -0.00102 0.00011 -0.00102 0.00011 -0.00088 0.00015 -0.00088 0.00015 0.00043 -0.00003 0.00043 -0.00003 -0.00009 -0.00009 0.00039 -0.00037 -0.00001 0.00039 -0.00037 -0.00002 -0.00069 0.00021 0.00022 0.00007 0.00008 0.00010 -0.00069 0.00021 0.00022 0.00007 0.00008 0.00010 0.00036 -0.00061 0.00025 0.00036 -0.00061 0.00025 0.00031 -0.00027 -0.00005 0.00031 -0.00027 -0.00005 -0.00034 0.00013 0.00021 -0.00034 0.00013 0.00021 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1.95057 1.95056 1.85873 1.77696 1.96475 1.96474 1.95057 1.95055 1.85873 1.87152 2.31143 2.10024 1.87152 2.31143 2.10024 1.91558 2.26542 2.10219 1.91558 2.26542 2.10219 2.07325 2.10980 2.10013 2.07325 2.10980 2.10013 2.07782 2.11016 2.09521 2.07782 2.11016 2.09521 2.10845 2.08853 2.08620 2.10845 2.08853 2.08620 2.10442 2.08975 2.08901 2.10442 2.08975 2.08901 3.14159 0.00000 0.00001 -3.14158 -0.00001 -2.09104 2.09100 3.14157 1.05053 -1.05061 0.00000 -3.14159 -3.14158 0.00002 -0.00001 -2.09105 2.09100 3.14157 1.05053 -1.05061 0.00000 -3.14159 -3.14158 0.00002 0.00001 -3.14159 2.10101 -1.04059 -2.10098 1.04061 0.00001 -3.14159 2.10101 -1.04059 -2.10097 1.04061 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000753 0.000159 0.001921 0.000523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.935714e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 3 5 4 6 7 17 18 8 19 20 8 9 7 10 11 12 13 21 14 22 15 23 16 24 16 25 15 26 27 28 1.3846 1.5138 1.4615 1.5138 1.4615 1.5329 1.1083 1.1083 1.5329 1.1083 1.1083 1.4411 1.413 1.4411 1.413 1.4019 1.4019 1.4168 1.0959 1.4168 1.0959 1.4222 1.0965 1.4222 1.0965 1.4157 1.096 1.4157 1.096 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 4 1 1 1 7 7 17 2 2 2 8 8 19 1 1 8 2 2 7 3 3 6 4 4 5 5 5 13 6 6 14 7 7 15 8 8 16 9 9 16 10 10 15 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 5 4 6 6 7 17 18 17 18 18 8 19 20 19 20 20 8 9 9 7 10 10 6 11 11 5 12 12 13 21 21 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26 14 27 27 13 28 28 111.1518 110.1027 138.7455 111.1518 110.1027 138.7455 101.7901 112.5914 112.59 111.7655 111.7635 106.4729 101.7902 112.5916 112.5898 111.7657 111.7633 106.4729 107.1794 132.4851 120.3356 107.1794 132.485 120.3356 109.776 129.7863 120.4377 109.776 129.7863 120.4377 118.7962 120.9353 120.2685 118.7962 120.9352 120.2686 119.0347 120.9398 120.0255 119.0347 120.9398 120.0255 120.7947 119.6066 119.5986 120.7947 119.6067 119.5986 120.6011 119.6791 119.7198 120.6011 119.679 119.7199 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 3 3 5 5 2 2 2 5 5 5 2 2 3 3 1 1 1 6 6 6 1 1 4 4 1 1 17 17 18 18 2 2 19 19 20 20 1 1 9 9 1 1 8 8 2 2 10 10 2 2 7 7 3 3 6 6 4 4 5 5 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 13 13 14 14 14 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 4 6 4 6 7 17 18 7 17 18 8 9 8 9 8 19 20 8 19 20 7 10 7 10 6 11 6 11 6 11 5 12 5 12 5 12 4 12 4 12 13 21 13 21 3 11 3 11 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 27 14 27 13 28 13 28 12 28 12 28 11 27 11 179.9991 0.0006 0.0007 -179.9978 -0.0009 -119.8114 119.8065 179.9968 60.1863 -60.1958 0.0 -180.0002 -179.9977 0.0021 -0.0011 -119.8119 119.806 179.9968 60.186 -60.1961 0.0 -180.0002 -179.9979 0.002 0.0009 -179.9994 120.3921 -59.6082 -120.3878 59.6119 0.0011 -179.9993 120.3926 -59.6078 -120.3873 59.6123 -0.0007 179.9997 179.9995 -0.0002 -179.9994 0.0008 0.0004 -179.9994 -0.0006 179.9997 179.9996 -0.0001 -179.9995 0.0006 0.0003 -179.9996 -179.9998 0.0004 -0.0001 180.0 -179.9997 0.0003 -0.0002 -180.0001 -0.0002 179.9997 179.9995 -0.0005 -0.0002 179.9998 179.9997 -0.0003 0.0002 -179.9997 -179.9999 0.0002 0.0003 -179.9996 180.0002 0.0004 -0.0001 179.9998 180.0 -0.0002 -0.0001 179.9998 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.378871 0.000000 1.498951 2.382631 0.000000 2.382632 1.498952 3.734473 0.000000 1.454543 2.320132 2.760904 2.428707 0.000000 2.320131 1.454543 2.428706 2.760905 3.618857 0.000000 2.337065 2.319833 1.520247 3.815083 3.791059 1.438327 0.000000 2.319835 2.337067 3.815084 1.520247 1.438330 3.791061 4.448115 0.000000 2.604076 3.684314 3.517351 3.742475 1.387403 4.901828 4.824095 2.454732 0.000000 3.684316 2.604077 3.742477 3.517353 4.901829 1.387405 2.454732 4.824098 6.229727 0.000000 3.702216 3.636637 2.623721 5.105892 5.150216 2.450352 1.383794 5.827425 6.105702 2.847111 0.000000 3.636637 3.702215 5.105891 2.623718 2.450353 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3.668525 2.658169 5.151845 5.204356 2.467643 1.401934 5.888631 6.177107 2.865023 0.000000 3.668524 3.748805 5.151844 2.658168 2.467643 5.204356 5.888631 1.401934 2.865023 6.177107 7.287400 0.000000 3.857655 4.716549 4.939019 4.339260 2.435654 6.071071 6.187568 2.823317 1.416751 7.346670 7.526294 2.465121 0.000000 4.716549 3.857655 4.339260 4.939019 6.071070 2.435654 2.823317 6.187568 7.346669 1.416750 2.465121 7.526293 8.505154 0.000000 4.730068 4.258104 3.912521 5.594008 6.180840 2.822267 2.433833 6.611448 7.300229 2.462733 1.422224 8.004802 8.585518 1.415695 0.000000 4.258104 4.730068 5.594008 3.912522 2.822267 6.180840 6.611448 2.433833 2.462733 7.300230 8.004803 1.422224 1.415694 8.585518 8.893423 0.000000 2.192907 3.158737 1.108272 4.433273 3.197872 3.197335 2.199578 4.367831 3.700404 4.466176 3.028122 5.586703 5.084982 4.913191 4.340072 5.876892 0.000000 2.192892 3.158695 1.108275 4.433243 3.197896 3.197289 2.199555 4.367840 3.700460 4.466125 3.028112 5.586728 5.085044 4.913151 4.340049 5.876940 1.775703 0.000000 3.158742 2.192909 4.433277 1.108272 3.197340 3.197874 4.367834 2.199580 4.466181 3.700403 5.586707 3.028122 4.913195 5.084982 5.876894 4.340075 4.950044 5.258860 0.000000 3.158690 2.192890 4.433239 1.108276 3.197285 3.197895 4.367837 2.199553 4.466119 3.700461 5.586725 3.028111 4.913147 5.085044 5.876938 4.340048 5.258852 4.949944 1.775703 0.000000 2.966704 4.261596 3.420897 4.621228 2.188579 5.275948 4.900008 3.475952 1.095944 6.679435 6.071903 3.960950 2.184844 7.576233 7.322307 3.454609 3.373405 3.373470 5.334052 5.333980 0.000000 4.261596 2.966703 4.621228 3.420896 5.275947 2.188579 3.475951 4.900007 6.679433 1.095944 3.960950 6.071901 7.576232 2.184844 3.454610 7.322306 5.334045 5.333986 3.373399 3.373473 7.211660 0.000000 4.309345 4.513829 2.956205 6.025090 5.707511 3.468775 2.179072 6.582290 6.488873 3.961444 1.096483 7.958481 7.887411 3.456032 2.187611 8.529211 3.076916 3.076931 6.507447 6.507456 6.197894 5.057344 0.000000 4.513829 4.309345 6.025090 2.956206 3.468775 5.707512 6.582290 2.179072 3.961444 6.488874 7.958482 1.096483 3.456032 7.887412 8.529211 2.187611 6.507443 6.507460 3.076915 3.076933 5.057344 6.197894 8.716261 0.000000 4.786538 5.750216 5.704518 5.434165 3.430005 7.062150 7.053036 3.919233 2.177767 8.371778 8.345219 3.453670 1.096004 9.486043 9.477644 2.176731 5.737901 5.737975 5.993460 5.993410 2.510646 8.643962 8.604809 4.354452 0.000000 5.750216 4.786538 5.434165 5.704519 7.062150 3.430005 3.919233 7.053037 8.371778 2.177767 3.453670 8.345219 9.486043 1.096004 2.176731 9.477645 5.993456 5.993414 5.737901 5.737976 8.643963 2.510647 4.354452 8.604811 10.489749 0.000000 5.769025 5.352012 4.827415 6.687114 7.227511 3.918130 3.426461 7.701612 8.298794 3.450956 2.183397 9.096870 9.612100 2.177964 1.095910 9.965573 5.152449 5.152434 6.946003 6.946052 8.247494 4.353164 2.513520 9.624759 10.475346 2.500341 0.000000 5.352012 5.769024 6.687114 4.827414 3.918130 7.227510 7.701612 3.426461 3.450957 8.298794 9.096870 2.183397 2.177964 9.612099 9.965572 1.095910 6.946001 6.946055 5.152449 5.152433 4.353164 8.247492 9.624759 2.513518 2.500343 10.475346 11.042388 0.000000 1.7672300 0.2993782 0.2568358 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6645 LenP2D= 22696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.24D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.833974513544 -615.927182849249 -0.093208335705 -616.051439489734 -0.124256640485 -616.046716806602 0.004722683132 -616.055929912921 -0.009213106320 -616.056269894867 -0.000339981946 -616.056285208708 -0.000015313841 -616.056334948150 -0.000049739441 -616.056335033281 -0.000000085132 -616.056335145715 -0.000000112434 -616.056335223978 -0.000000078263 -616.056335230896 -0.000000006918 -616.056335231017 -0.000000000121 -616.056335231097 -0.000000000080 -616.056335231102 -0.000000000005 -616.056335231 15 6.134419940317e+02 -3.337898614918e+03 1.154493257122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70317533e-06 8.25495651e-07 -5.31612025e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006081139 0.000185251 0.000001691 -0.006080468 -0.000185100 0.000001851 0.000710839 -0.003152010 -0.000006875 -0.000711430 0.003152084 -0.000011256 -0.013818720 0.013094998 -0.000001145 0.013818486 -0.013093385 -0.000001680 0.006208450 0.001085400 -0.000001412 -0.006210986 -0.001086160 -0.000000318 0.006102809 -0.010292701 -0.000002360 -0.006099738 0.010293172 0.000001868 -0.002991509 -0.004766977 0.000001043 0.002994364 0.004763592 -0.000002669 0.004279247 -0.011371567 0.000001749 -0.004281879 0.011367552 -0.000000333 -0.011988569 -0.007042500 -0.000000917 0.011987383 0.007048451 0.000001295 -0.000307326 -0.001479413 0.000561896 -0.000307482 -0.001477914 -0.000556270 0.000307163 0.001480521 0.000564079 0.000307924 0.001476685 -0.000554237 -0.000639749 -0.006153349 0.000001631 0.000639370 0.006152727 -0.000000127 -0.001457885 -0.006298799 0.000000133 0.001457880 0.006300122 0.000001691 0.004123816 -0.002939304 -0.000000616 -0.004123530 0.002939357 0.000000014 -0.004938665 -0.000764663 0.000000722 0.004939065 0.000763931 0.000000553 0.013818720 0.005120604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.060520042436 -616.060541875639 -0.000021833203 -616.060540640439 0.000001235200 -616.060543830144 -0.000003189705 -616.060544265559 -0.000000435415 -616.060544277967 -0.000000012408 -616.060544279880 -0.000000001914 -616.060544280031 -0.000000000151 -616.060544280069 -0.000000000038 -616.060544280080 -0.000000000011 -616.060544280 10 6.127829396421e+02 -3.319185536410e+03 1.145515973016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.17437 0.81374 0.75147 0.42901 0.90660 0.90767 0.77516 -0.04525 -0.02719 0.22426 1.17437 0.81374 0.75147 0.42901 0.90660 0.90767 0.77516 -0.04525 -0.02719 0.22426 1.17421 0.81414 0.71988 0.68456 0.85754 0.91348 0.92941 0.16816 0.16550 0.23478 1.17421 0.81414 0.71988 0.68456 0.85754 0.91348 0.92941 0.16816 0.16550 0.23478 1.17435 0.81373 0.75219 0.48571 0.91435 0.91798 0.77593 -0.04031 -0.19542 0.21165 1.17435 0.81373 0.75219 0.48571 0.91435 0.91798 0.77593 -0.04031 -0.19542 0.21165 1.17441 0.81377 0.75426 0.43027 0.91485 0.89398 0.76538 -0.09398 -0.15182 0.21396 1.17441 0.81377 0.75426 0.43027 0.91485 0.89398 0.76538 -0.09398 -0.15182 0.21396 1.17436 0.81403 0.74889 0.55104 0.91335 0.93574 0.76964 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0.284932 -0.423710 -0.423709 -0.429165 -0.429165 -0.234194 -0.234194 -0.241221 -0.241221 0.247284 0.247282 0.247284 0.247282 0.240861 0.240861 0.241677 0.241677 0.223883 0.223883 0.224044 0.224044 0.00000 -4.22896603e-07 1.40951040e-07 -1.28199530e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -85.4734 -79.0224 -98.9843 1.2948 0.0002 0.0002 2.3533 8.8043 -11.1576 1.2948 0.0002 0.0002 -0.0019 0.0008 -0.0344 -0.0005 0.0004 -0.0068 -0.0007 0.0004 -0.0090 0.0003 -4189.3554 -819.8927 -123.9404 -2.5909 -0.0234 3.7761 -0.0024 -0.0425 -0.0032 -831.0607 -911.4097 -174.4559 0.0004 -0.0109 7.3024 0 -616.0605443 3.32E-9 3.926E-4 1.7496158,6.5457669,-8.2953827,0.962648,0.0001691,0.0001446 C01 [X(C16H12)] -0.0000004 0.0000001 -0.0000128 @ 0.000720320 -0.000312148 0.000001715 -0.000720337 0.000312061 0.000001761 0.000023356 0.000023569 -0.000003201 -0.000023383 -0.000023527 -0.000003756 -0.000420778 0.001153400 -0.000000460 0.000420700 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AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000275896 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13862.inp" -scrdir="/scratch/" chk=000275896-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275896 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.001153 0.000393 0.002484 0.000894 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -9.208032e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.8260854282 184 432 184 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384565 0.000000 1.513795 2.391903 0.000000 2.391903 1.513796 3.756132 0.000000 1.461502 2.333240 2.784617 2.433445 0.000000 2.333240 1.461502 2.433445 2.784619 3.639090 0.000000 2.364279 2.336021 1.532947 3.846120 3.825306 1.441117 0.000000 2.336021 2.364279 3.846119 1.532947 1.441118 3.825306 4.491837 0.000000 2.631003 3.721324 3.554174 3.772800 1.413018 4.943357 4.875431 2.475962 0.000000 3.721324 2.631003 3.772801 3.554175 4.943358 1.413019 2.475962 4.875431 6.294746 0.000000 3.748805 3.668524 2.658169 5.151845 5.204356 2.467643 1.401934 5.888631 6.177108 2.865023 0.000000 3.668524 3.748805 5.151844 2.658168 2.467643 5.204356 5.888631 1.401934 2.865023 6.177108 7.287400 0.000000 3.857655 4.716548 4.939018 4.339260 2.435654 6.071070 6.187568 2.823317 1.416751 7.346669 7.526294 2.465120 0.000000 4.716549 3.857655 4.339261 4.939019 6.071071 2.435654 2.823317 6.187568 7.346670 1.416750 2.465121 7.526294 8.505154 0.000000 4.730068 4.258104 3.912521 5.594008 6.180839 2.822266 2.433832 6.611448 7.300229 2.462733 1.422223 8.004802 8.585517 1.415696 0.000000 4.258104 4.730069 5.594008 3.912522 2.822267 6.180840 6.611448 2.433833 2.462733 7.300230 8.004803 1.422224 1.415694 8.585518 8.893423 0.000000 2.192907 3.158737 1.108272 4.433273 3.197872 3.197335 2.199579 4.367831 3.700404 4.466176 3.028122 5.586703 5.084982 4.913192 4.340072 5.876892 0.000000 2.192892 3.158695 1.108275 4.433244 3.197896 3.197289 2.199556 4.367841 3.700461 4.466125 3.028112 5.586728 5.085044 4.913151 4.340049 5.876941 1.775703 0.000000 3.158742 2.192909 4.433278 1.108272 3.197341 3.197874 4.367835 2.199581 4.466181 3.700404 5.586707 3.028122 4.913195 5.084982 5.876894 4.340075 4.950045 5.258861 0.000000 3.158690 2.192890 4.433239 1.108275 3.197285 3.197895 4.367837 2.199554 4.466120 3.700461 5.586725 3.028112 4.913147 5.085044 5.876938 4.340048 5.258853 4.949945 1.775703 0.000000 2.966704 4.261596 3.420896 4.621228 2.188578 5.275948 4.900009 3.475951 1.095944 6.679434 6.071903 3.960949 2.184844 7.576233 7.322306 3.454609 3.373405 3.373470 5.334052 5.333980 0.000000 4.261595 2.966703 4.621228 3.420896 5.275948 2.188579 3.475951 4.900008 6.679434 1.095944 3.960949 6.071902 7.576231 2.184844 3.454610 7.322307 5.334045 5.333987 3.373400 3.373473 7.211660 0.000000 4.309345 4.513829 2.956206 6.025090 5.707511 3.468774 2.179072 6.582290 6.488873 3.961444 1.096484 7.958481 7.887411 3.456033 2.187611 8.529211 3.076916 3.076930 6.507447 6.507456 6.197894 5.057344 0.000000 4.513829 4.309345 6.025090 2.956205 3.468775 5.707512 6.582290 2.179072 3.961444 6.488873 7.958481 1.096483 3.456031 7.887412 8.529211 2.187611 6.507443 6.507460 3.076915 3.076934 5.057343 6.197894 8.716260 0.000000 4.786538 5.750216 5.704518 5.434165 3.430005 7.062150 7.053037 3.919233 2.177767 8.371778 8.345219 3.453670 1.096004 9.486043 9.477643 2.176731 5.737901 5.737975 5.993461 5.993410 2.510645 8.643962 8.604809 4.354452 0.000000 5.750216 4.786538 5.434166 5.704520 7.062151 3.430005 3.919233 7.053037 8.371778 2.177768 3.453669 8.345220 9.486043 1.096004 2.176731 9.477645 5.993457 5.993414 5.737901 5.737976 8.643963 2.510647 4.354453 8.604811 10.489749 0.000000 5.769024 5.352011 4.827415 6.687114 7.227510 3.918129 3.426460 7.701612 8.298794 3.450956 2.183396 9.096869 9.612099 2.177963 1.095909 9.965572 5.152449 5.152434 6.946003 6.946051 8.247494 4.353164 2.513520 9.624758 10.475345 2.500340 0.000000 5.352012 5.769024 6.687114 4.827413 3.918130 7.227510 7.701612 3.426460 3.450957 8.298793 9.096870 2.183396 2.177964 9.612099 9.965572 1.095909 6.946001 6.946055 5.152448 5.152433 4.353164 8.247492 9.624758 2.513518 2.500344 10.475346 11.042387 0.000000 C16H12 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7672301 0.2993782 0.2568358 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6645 LenP2D= 22696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.24D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.855719138318 -615.941416775944 -0.085697637627 -616.055563680414 -0.114146904470 -616.050342198457 0.005221481957 -616.060116596013 -0.009774397556 -616.060482039280 -0.000365443268 -616.060501129135 -0.000019089855 -616.060543021069 -0.000041891934 -616.060543066154 -0.000000045085 -616.060543219208 -0.000000153054 -616.060543282336 -0.000000063127 -616.060543292319 -0.000000009984 -616.060543292464 -0.000000000144 -616.060543292533 -0.000000000070 -616.060543292531 0.000000000002 -616.060543293 15 6.127829465896e+02 -3.319185555951e+03 1.145515980641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022808. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.07D-15 1.15D-09 XBig12= 9.99D+02 2.72D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.07D-15 1.15D-09 XBig12= 1.27D+02 3.33D+00. 84 vectors produced by pass 2 Test12= 8.07D-15 1.15D-09 XBig12= 8.79D-01 1.21D-01. 84 vectors produced by pass 3 Test12= 8.07D-15 1.15D-09 XBig12= 4.11D-04 2.62D-03. 63 vectors produced by pass 4 Test12= 8.07D-15 1.15D-09 XBig12= 3.76D-08 2.37D-05. 11 vectors produced by pass 5 Test12= 8.07D-15 1.15D-09 XBig12= 5.60D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 8.07D-15 1.15D-09 XBig12= 2.79D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.506 9.361 170.601 0.004 -0.001 72.138 598.158 46.697 385.320 0.008 -0.002 114.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1522.800S 2018-03-19T21:55:45.000+01:00 -9.91166 -9.91165 -9.91110 -9.91109 -9.91081 -9.91081 -9.90505 -9.90464 -9.90311 -9.90310 -9.90276 -9.90275 -9.90211 -9.90211 -9.90192 -9.90192 -0.81450 -0.78001 -0.74512 -0.71217 -0.68246 -0.67852 -0.64328 -0.63188 -0.60503 -0.56630 -0.53491 -0.51655 -0.50865 -0.48696 -0.44386 -0.44071 -0.41975 -0.40972 -0.40877 -0.38838 -0.38691 -0.38460 -0.37126 -0.36231 -0.36179 -0.33573 -0.32255 -0.32033 -0.31284 -0.30248 -0.30111 -0.29025 -0.28867 -0.26440 -0.23341 -0.21908 -0.21901 -0.17347 -0.06899 -0.03523 -0.03288 -0.01173 0.02252 0.07803 0.09440 0.09807 0.10075 0.10877 0.11436 0.12424 0.12960 0.13178 0.13352 0.14280 0.14359 0.16560 0.17548 0.18101 0.18862 0.20672 0.20739 0.20784 0.22013 0.22279 0.23517 0.23705 0.24677 0.25845 0.26937 0.27130 0.27770 0.28235 0.29511 0.30327 0.30644 0.30912 0.31183 0.31947 0.33022 0.34249 0.35731 0.35818 0.36381 0.37160 0.37448 0.37843 0.39049 0.39098 0.39346 0.40209 0.40915 0.41421 0.41983 0.42008 0.42057 0.44060 0.44068 0.44808 0.45411 0.47413 0.48559 0.49063 0.50300 0.51443 0.54093 0.54539 0.55380 0.56800 0.58354 0.58512 0.59934 0.61622 0.61685 0.62975 0.64435 0.65118 0.68483 0.68487 0.72234 0.73855 0.74980 0.76165 0.79921 0.87175 0.89221 0.91755 0.92527 0.93615 0.94006 0.96144 0.96743 0.98511 1.00047 1.01088 1.01894 1.07036 1.08784 1.13632 1.13998 1.14193 1.16585 1.17110 1.19426 1.19821 1.23011 1.26722 1.30090 1.31586 1.41273 1.44548 1.46888 1.48809 22.28558 22.44645 22.50515 22.54977 22.58560 22.59192 22.61478 22.61882 22.67406 22.67653 22.69854 22.71876 22.73629 22.77800 22.80555 22.84199 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.090155 0.090154 -0.661669 -0.661669 0.189834 0.189834 0.284938 0.284939 -0.423711 -0.423710 -0.429165 -0.429166 -0.234193 -0.234194 -0.241220 -0.241221 0.247284 0.247282 0.247284 0.247282 0.240861 0.240861 0.241677 0.241677 0.223882 0.223882 0.224044 0.224044 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 C C C C C C C C C C C C C C C C 0.090155 0.090154 -0.167102 -0.167102 0.189834 0.189834 0.284938 0.284939 -0.182849 -0.182849 -0.187489 -0.187489 -0.010311 -0.010311 -0.017177 -0.017177 0.00000 1.17817029e-06 5.58410712e-07 1.32158593e-05 3.10506085e+02 9.36080187e+00 1.70600562e+02 3.83209868e-03 -7.15669488e-04 7.21384544e+01 -0.0010 -0.0003 0.0001 5.5253 5.8246 18.1892 63.7605 115.9228 147.0564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.7605 115.9228 147.0564 170.5713 222.2994 253.7646 295.8391 313.9590 385.6145 417.6417 424.5082 449.7491 531.3724 538.7408 545.7774 576.4498 595.6040 617.1197 667.4646 717.3788 723.8849 743.0414 763.6508 764.8252 765.5484 813.5142 860.5498 868.7739 886.4496 913.4689 928.9622 952.1771 958.0817 982.2485 982.4612 1010.0813 1019.6057 1024.1589 1067.7945 1102.7338 1114.4155 1114.6590 1115.8232 1161.3871 1162.7965 1173.8551 1183.8849 1191.0639 1204.3338 1277.3881 1284.7054 1334.1949 1376.0517 1399.2272 1402.2487 1418.6390 1425.5402 1441.7924 1452.5657 1466.5621 1477.0467 1553.7804 1588.4549 1590.2220 1614.9038 1623.4402 2981.2583 2981.5973 3024.2681 3024.7743 3119.1986 3119.2797 3126.7049 3126.7348 3140.4085 3140.4594 3159.2398 3159.5401 4.9806 3.7185 4.6073 3.5792 3.0177 1.8318 5.5448 4.7027 5.1408 2.8877 2.8005 2.2990 3.9042 3.2950 5.6586 6.0756 3.2549 6.7708 6.1811 2.2134 1.9730 4.4919 1.7147 1.5228 4.9134 4.6143 1.3216 1.3275 6.1559 1.8049 1.7699 1.6912 1.7585 1.3191 1.3278 3.9324 2.1236 2.3003 4.0455 1.7700 1.1093 2.1428 1.1832 1.5495 1.3245 1.1972 1.8702 1.4897 1.7850 1.7663 1.4602 3.3465 6.5127 2.6531 2.2162 1.2537 1.2319 2.3802 2.5783 4.4500 5.2957 6.1695 7.0390 6.4248 7.3887 7.5876 1.0609 1.0610 1.0986 1.0986 1.0855 1.0855 1.0894 1.0894 1.0944 1.0944 1.1002 1.1002 0.0119 0.0294 0.0587 0.0614 0.0879 0.0695 0.2859 0.2731 0.4504 0.2968 0.2973 0.2740 0.6495 0.5635 0.9931 1.1895 0.6803 1.5192 1.6225 0.6711 0.6091 1.4612 0.5892 0.5248 1.6966 1.7992 0.5766 0.5903 2.8500 0.8874 0.8999 0.9034 0.9510 0.7498 0.7551 2.3638 1.3007 1.4216 2.7177 1.2681 0.8117 1.5686 0.8679 1.2314 1.0551 0.9720 1.5444 1.2452 1.5254 1.6981 1.4200 3.5098 7.2657 3.0604 2.5675 1.4866 1.4749 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