Gaussian 09 GINC-KIMIK2023 CBGUSER 000228712 EM64L-G09RevD.01 6-Jan-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 252.18009999999987 0 1 AuxInfo=1/0/N:8,20,19,16,17,14,15,10,11,12,13,5,4,18,9,6,7,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s4;s6;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s2s3;s16s17;s18;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1990.inp" -scrdir="/scratch/" chk=000228712.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 000228712 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 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 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 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 5 7 4 18 18 5 8 21 22 23 9 10 11 12 13 24 25 26 14 15 12 27 13 28 29 30 16 31 17 32 19 33 19 34 20 35 36 37 38 1.4582 1.3776 1.4731 1.3791 1.2074 1.5342 1.5154 1.1183 1.1069 1.1019 1.4777 1.4006 1.41 1.399 1.4114 1.1017 1.0974 1.0967 1.4045 1.4044 1.3992 1.0908 1.3884 1.091 1.084 1.0877 1.397 1.0886 1.3971 1.0884 1.3987 1.0888 1.3986 1.0887 1.4884 1.0878 1.1021 1.1016 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 2 2 2 5 5 8 1 1 1 4 4 22 9 9 10 1 1 12 4 4 4 24 24 25 6 6 14 6 6 12 6 6 13 7 7 10 7 7 11 9 9 16 9 9 17 14 14 19 15 15 19 2 2 3 16 16 17 18 18 18 36 36 37 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 7 18 5 8 21 8 21 21 4 22 23 22 23 23 10 11 11 12 13 13 24 25 26 25 26 26 14 15 15 12 27 27 13 28 28 10 29 29 11 30 30 16 31 31 17 32 32 19 33 33 19 34 34 3 20 20 17 35 35 36 37 38 37 38 38 118.0955 118.2457 102.2045 108.399 108.0298 114.1347 111.1069 112.2776 102.462 109.5442 108.6811 111.5244 113.571 110.6755 120.3548 120.0035 119.6416 125.5561 112.5403 121.9033 110.5561 111.5438 112.2159 107.0575 107.0722 108.1514 120.1578 120.1846 119.6576 120.8771 119.7607 119.3612 120.5988 119.5357 119.8646 118.3494 121.8886 119.7618 118.6295 119.5094 121.8611 120.0165 119.8599 120.1221 120.0163 119.8667 120.115 120.227 119.8302 119.9428 120.2265 119.8313 119.9422 121.8114 108.8392 129.3494 119.8561 120.069 120.0749 110.5825 112.571 110.7703 107.6617 107.0808 107.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 18 18 18 4 4 2 2 2 8 8 8 21 21 21 2 2 2 5 5 5 21 21 21 10 10 11 11 9 9 11 11 9 9 10 10 1 1 13 13 1 1 12 12 6 6 15 15 6 6 14 14 6 6 27 27 6 6 28 28 9 9 31 31 9 9 32 32 14 14 33 33 15 15 34 34 2 2 2 3 3 3 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 5 5 5 7 7 4 4 4 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 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 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 4 22 23 12 13 5 8 21 3 20 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 14 15 14 15 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 16 31 16 31 17 32 17 32 7 29 7 29 7 30 7 30 19 33 19 33 19 34 19 34 17 35 17 35 16 35 16 35 36 37 38 36 37 38 175.9813 57.4803 -63.5523 0.7414 -179.4573 158.3976 -80.7504 41.1483 1.1458 -178.8347 -121.0251 -3.9311 121.9544 122.1817 -120.7243 5.1612 -6.0053 111.0887 -123.0258 67.1445 -173.8524 -52.317 -179.7037 -60.7006 60.8348 -52.1151 66.888 -171.5767 -123.1461 56.8507 56.8147 -123.1884 179.8779 0.2482 -0.0832 -179.7128 179.9593 0.3172 -0.0795 -179.7217 179.744 -0.4101 -0.0398 179.8061 -179.9272 0.0929 -0.1176 179.9025 179.9431 0.3963 -0.0538 -179.6006 179.9714 0.4811 -0.0317 -179.5221 0.1404 -179.709 179.7714 -0.0779 0.1763 -179.8443 179.8173 -0.2033 0.0875 -179.86 179.6331 -0.3145 0.084 -179.8301 179.5731 -0.341 -0.0354 179.9442 179.9121 -0.1083 -0.0506 179.9699 179.8634 -0.1161 117.6036 -2.8645 -123.8427 -62.375 177.1569 56.1787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 9763 LenP2D= 30874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.50D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00279 0.00477 0.00538 0.00663 0.00929 0.01678 0.01724 0.01752 0.02003 0.02041 0.02045 0.02075 0.02082 0.02085 0.02088 0.02102 0.02106 0.02109 0.02113 0.02114 0.02119 0.02145 0.02157 0.02201 0.02269 0.04134 0.04394 0.05249 0.05589 0.05648 0.05760 0.05836 0.06098 0.07583 0.07657 0.11241 0.13394 0.14884 0.15135 0.15613 0.15991 0.15997 0.15999 0.16000 0.16003 0.16013 0.16017 0.16028 0.16065 0.16125 0.16196 0.16586 0.17117 0.19146 0.21745 0.21928 0.22056 0.22326 0.22807 0.23125 0.23513 0.24775 0.24976 0.25040 0.25563 0.25729 0.26424 0.28185 0.30023 0.31496 0.32359 0.32617 0.33189 0.33360 0.33470 0.33555 0.33620 0.33937 0.34003 0.34053 0.34632 0.34733 0.34792 0.34958 0.34982 0.35019 0.35052 0.35157 0.35167 0.35794 0.37002 0.37877 0.41245 0.41559 0.41613 0.43060 0.44605 0.45097 0.45190 0.45603 0.45732 0.45914 0.46540 0.47609 0.48359 0.50332 0.94348 RFO step: Lambda=-1.56259389D-08. 1 2 0.00077835 0.00000062 0.00000045 0.00000023 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 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 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 2.77428 2.65316 2.83322 2.64799 2.36553 2.88116 2.90020 2.08786 2.09468 2.09711 2.81660 2.68187 2.69375 2.67755 2.67753 2.08309 2.08879 2.08751 2.68939 2.68972 2.66732 2.07069 2.65423 2.07040 2.06735 2.06774 2.66661 2.07107 2.66656 2.07148 2.67265 2.07110 2.67287 2.07112 2.85858 2.07039 2.08806 2.08281 2.07806 2.05393 2.03886 1.84343 1.90387 1.88146 1.97187 1.92603 1.93284 1.87315 1.92733 1.91952 1.92144 1.91546 1.90679 2.11781 2.11602 2.04936 2.17645 2.01631 2.09043 1.91801 1.92732 1.94108 1.88360 1.89644 1.89613 2.11161 2.11401 2.05756 2.12723 2.08468 2.07078 2.12109 2.08710 2.07456 2.08459 2.11732 2.08121 2.09368 2.07130 2.11814 2.11363 2.08579 2.08330 2.11346 2.08617 2.08307 2.10007 2.08855 2.09451 2.10013 2.08863 2.09436 2.15124 1.92429 2.20756 2.08151 2.10082 2.10085 1.90953 1.93250 1.91523 1.87548 1.90266 1.92776 3.11137 1.01682 -1.08891 0.01014 -3.13518 2.57917 -1.57970 0.52014 0.04844 -3.07871 -1.31234 0.78596 2.88534 2.89103 -1.29385 0.80553 0.71659 2.81490 -1.36891 1.04183 3.11783 -1.05885 3.08635 -1.12084 0.98566 -1.02612 1.04989 -3.12680 -2.57472 0.56440 0.56531 -2.57875 3.13986 0.03266 -0.00024 -3.10743 -3.13876 0.03494 0.00134 -3.10815 3.13954 -0.01439 0.00183 3.13108 -3.13882 -0.00916 -0.00077 3.12889 3.14053 0.03210 0.00132 -3.10711 -3.13617 0.03906 0.00303 -3.10492 -0.00133 -3.13084 3.10612 -0.02338 -0.00085 -3.13018 3.10886 -0.02047 -0.00407 -3.13389 3.10441 -0.02542 -0.00467 -3.13358 3.10334 -0.02557 0.00243 -3.13994 3.13221 -0.01015 0.00189 -3.13893 3.13075 -0.01006 1.30087 -0.76304 -2.89555 -1.82569 2.39359 0.26107 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -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 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00015 -0.00012 0.00003 0.00005 -0.00058 -0.00057 -0.00055 0.00048 0.00056 0.00134 0.00134 0.00138 0.00022 0.00061 -0.00003 -0.00005 0.00001 -0.00013 -0.00014 -0.00008 -0.00009 -0.00011 -0.00005 -0.00007 -0.00010 -0.00014 -0.00008 -0.00011 -0.00014 -0.00011 -0.00013 -0.00017 -0.00019 -0.00017 -0.00023 -0.00021 -0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00006 -0.00005 0.00009 0.00010 0.00001 0.00002 -0.00011 -0.00001 -0.00004 0.00006 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00006 -0.00004 0.00005 -0.00005 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00003 0.00004 -0.00233 -0.00211 -0.00226 -0.00193 -0.00171 -0.00186 2.77428 2.65312 2.83333 2.64799 2.36554 2.88117 2.90018 2.08785 2.09466 2.09712 2.81657 2.68187 2.69375 2.67756 2.67754 2.08308 2.08879 2.08751 2.68939 2.68973 2.66731 2.07070 2.65423 2.07040 2.06735 2.06774 2.66660 2.07107 2.66655 2.07148 2.67265 2.07110 2.67287 2.07112 2.85859 2.07039 2.08807 2.08281 2.07805 2.05390 2.03885 1.84338 1.90398 1.88144 1.97185 1.92603 1.93283 1.87313 1.92732 1.91946 1.92143 1.91553 1.90680 2.11782 2.11601 2.04935 2.17645 2.01632 2.09041 1.91801 1.92728 1.94106 1.88359 1.89651 1.89613 2.11159 2.11402 2.05757 2.12723 2.08469 2.07076 2.12109 2.08711 2.07455 2.08460 2.11732 2.08120 2.09368 2.07131 2.11813 2.11362 2.08579 2.08330 2.11346 2.08617 2.08308 2.10007 2.08854 2.09451 2.10013 2.08863 2.09436 2.15122 1.92429 2.20756 2.08151 2.10082 2.10085 1.90944 1.93248 1.91538 1.87536 1.90268 1.92781 3.11079 1.01625 -1.08945 0.01063 -3.13462 2.58051 -1.57835 0.52152 0.04866 -3.07810 -1.31237 0.78592 2.88535 2.89091 -1.29399 0.80545 0.71650 2.81479 -1.36896 1.04175 3.11773 -1.05900 3.08627 -1.12094 0.98552 -1.02622 1.04976 -3.12697 -2.57492 0.56424 0.56508 -2.57895 3.13985 0.03264 -0.00021 -3.10742 -3.13877 0.03493 0.00128 -3.10820 3.13964 -0.01429 0.00184 3.13110 -3.13893 -0.00918 -0.00080 3.12896 3.14053 0.03211 0.00130 -3.10712 -3.13618 0.03903 0.00304 -3.10493 -0.00134 -3.13086 3.10613 -0.02338 -0.00079 -3.13022 3.10891 -0.02052 -0.00404 -3.13390 3.10442 -0.02544 -0.00467 -3.13361 3.10336 -0.02558 0.00242 -3.13996 3.13224 -0.01014 0.00188 -3.13892 3.13078 -0.01003 1.29854 -0.76515 -2.89781 -1.82762 2.39188 0.25921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.004118 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.822103e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 5 7 4 18 18 5 8 21 22 23 9 10 11 12 13 24 25 26 14 15 12 27 13 28 29 30 16 31 17 32 19 33 19 34 20 35 36 37 38 1.4681 1.404 1.4993 1.4013 1.2518 1.5246 1.5347 1.1048 1.1085 1.1097 1.4905 1.4192 1.4255 1.4169 1.4169 1.1023 1.1053 1.1047 1.4232 1.4233 1.4115 1.0958 1.4046 1.0956 1.094 1.0942 1.4111 1.096 1.4111 1.0962 1.4143 1.096 1.4144 1.096 1.5127 1.0956 1.105 1.1022 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 2 2 2 5 5 8 1 1 1 4 4 22 9 9 10 1 1 12 4 4 4 24 24 25 6 6 14 6 6 12 6 6 13 7 7 10 7 7 11 9 9 16 9 9 17 14 14 19 15 15 19 2 2 3 16 16 17 18 18 18 36 36 37 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 7 18 5 8 21 8 21 21 4 22 23 22 23 23 10 11 11 12 13 13 24 25 26 25 26 26 14 15 15 12 27 27 13 28 28 10 29 29 11 30 30 16 31 31 17 32 32 19 33 33 19 34 34 3 20 20 17 35 35 36 37 38 37 38 38 117.6813 116.8181 105.6209 109.0836 107.7999 112.98 110.3532 110.7436 107.3236 110.4277 109.9805 110.0901 109.748 109.2509 121.3415 121.2388 117.4196 124.7013 115.5258 119.7725 109.8939 110.4273 111.2157 107.9221 108.6582 108.6401 120.9861 121.1241 117.8896 121.8812 119.4435 118.6468 121.5293 119.5822 118.8635 119.4385 121.3135 119.2443 119.9588 118.6769 121.3606 121.1018 119.5069 119.3643 121.0923 119.529 119.351 120.3251 119.665 120.0065 120.3286 119.6696 119.9977 123.2569 110.2536 126.4836 119.2619 120.368 120.3701 109.4082 110.7244 109.7343 107.4571 109.0142 110.4525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 18 18 18 4 4 2 2 2 8 8 8 21 21 21 2 2 2 5 5 5 21 21 21 10 10 11 11 9 9 11 11 9 9 10 10 1 1 13 13 1 1 12 12 6 6 15 15 6 6 14 14 6 6 27 27 6 6 28 28 9 9 31 31 9 9 32 32 14 14 33 33 15 15 34 34 2 2 2 3 3 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 5 5 5 7 7 4 4 4 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 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 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 4 22 23 12 13 5 8 21 3 20 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 14 15 14 15 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 16 31 16 31 17 32 17 32 7 29 7 29 7 30 7 30 19 33 19 33 19 34 19 34 17 35 17 35 16 35 16 35 36 37 38 36 37 178.2687 58.2594 -62.3898 0.5812 -179.6327 147.7756 -90.5099 29.8016 2.7752 -176.3969 -75.1916 45.0325 165.3179 165.644 -74.132 46.1535 41.0576 161.2816 -78.4329 59.6924 178.6387 -60.6679 176.8346 -64.2191 56.4743 -58.7921 60.1542 -179.1524 -147.5208 32.3379 32.39 -147.7513 179.9005 1.8715 -0.0136 -178.0426 -179.8376 2.0019 0.0766 -178.0839 179.8824 -0.8248 0.1048 179.3977 -179.8412 -0.5249 -0.0439 179.2724 179.939 1.8392 0.0758 -178.024 -179.6893 2.2381 0.1737 -177.8988 -0.0763 -179.3839 177.9679 -1.3397 -0.0486 -179.3461 178.1247 -1.1728 -0.233 -179.5587 177.8694 -1.4562 -0.2678 -179.5411 177.8082 -1.4651 0.1392 -179.9051 179.4626 -0.5818 0.1081 -179.8476 179.379 -0.5767 74.5346 -43.7188 -165.903 -104.6043 137.1423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:8,20,19,16,17,14,15,10,11,12,13,5,4,18,9,6,7,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s4;s6;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s2s3;s16s17;s18;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.298552 0.000000 4.608727 2.261660 0.000000 2.333629 1.473051 2.726335 0.000000 1.458231 2.340777 4.135477 1.534220 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11.966948 4.756545 3.108882 2.745906 2.962576 1.792913 1.795158 0.000000 4.653204 6.983970 8.886374 6.474200 4.951591 2.177989 3.428239 7.267116 2.751840 1.095764 3.429199 2.162393 3.909529 4.062400 2.769092 5.035661 4.062280 8.222486 5.043956 8.835303 6.922708 4.687269 4.751472 8.327908 7.228882 7.119459 0.000000 4.543897 7.167045 8.271589 6.944728 5.854728 2.185021 3.428835 8.317354 2.758394 3.428963 1.095608 3.917094 2.158431 2.771515 4.070603 4.065301 5.043281 7.838434 5.049568 8.283621 6.832338 6.096551 6.108228 9.104576 8.448995 8.637305 4.343762 0.000000 2.793449 4.747219 6.689857 4.108357 2.596121 3.453932 2.194458 4.801914 4.703753 2.167453 3.915661 1.093994 3.451939 5.893741 5.079153 7.110940 6.450298 6.057391 7.357419 6.843339 4.687733 2.337343 2.398714 5.868236 4.818297 4.665108 2.471367 5.010943 0.000000 2.565421 4.962200 5.801256 4.778708 4.030338 3.466268 2.166288 6.249038 4.723404 3.908211 2.183967 3.434265 1.094202 5.103095 5.913000 6.476930 7.133839 5.471255 7.383624 6.054628 4.518352 4.510759 4.509213 6.893598 6.486599 6.727740 5.003502 2.503086 4.348134 0.000000 6.291964 8.715760 10.103162 8.658903 7.435288 2.749683 5.032746 9.974136 2.182419 4.057828 2.765523 5.036930 4.051026 1.095961 3.435273 2.170036 3.913725 9.483464 3.438404 9.701835 8.739431 7.389317 7.705560 10.823439 10.169573 10.099992 4.560311 2.278930 6.034097 4.565613 0.000000 6.367119 9.002256 10.697136 8.370927 6.875966 2.753276 5.042182 9.194248 2.182997 2.772245 4.067321 4.064443 5.038854 3.435570 1.096180 3.914035 2.170051 10.159344 3.438624 10.828231 8.633717 6.809816 6.536033 10.249993 9.004121 9.166594 2.282513 4.569533 4.543218 6.049582 4.347742 0.000000 8.683158 11.151952 12.588316 11.048131 9.749187 4.707989 7.359983 12.300035 3.455700 5.897633 5.089318 7.121717 6.454542 2.173304 3.914257 1.095979 3.436273 11.961225 2.179857 12.152553 11.150706 9.651156 9.904829 13.197343 12.427103 12.370351 6.039722 4.556301 8.025182 6.991554 2.491073 5.010005 0.000000 8.737895 11.369902 13.069752 10.821393 9.325695 4.709831 7.366157 11.672637 3.455808 5.091751 5.904778 6.464575 7.121100 3.914141 2.173342 3.436202 1.095991 12.498888 2.179879 13.060003 11.070915 9.204239 9.024003 12.728053 11.492579 11.611742 4.555862 6.047979 6.964054 8.047429 5.009709 2.491020 4.345942 0.000000 9.703940 12.307885 13.907513 11.983475 10.549638 5.446430 8.303990 13.045636 3.955954 6.302019 6.304852 7.694023 7.688776 3.444688 3.444802 2.183419 2.183548 13.294080 1.095602 13.652660 12.163483 10.419439 10.466349 14.041504 13.011175 13.035070 6.051517 6.056697 8.409878 8.437274 4.342896 4.343047 2.516305 2.516320 0.000000 4.578954 2.770675 3.084526 4.140776 4.784153 7.885389 5.546184 5.166237 9.220838 7.628224 7.052416 6.542263 5.858491 9.559878 10.362455 10.916264 11.625249 2.149420 11.885148 1.104954 4.288837 4.757879 5.864616 5.093117 6.144111 5.390309 8.451323 7.533588 6.678530 5.406587 8.871565 10.367070 11.306703 12.505110 12.927912 0.000000 5.153934 2.556093 3.256302 4.024764 4.835251 8.656311 6.202956 4.567068 10.020156 8.124767 8.051926 6.934974 6.852863 10.518515 11.021658 11.870267 12.317350 2.164029 12.714908 1.102173 4.495682 4.588799 5.848221 4.377310 5.656699 4.519760 8.792167 8.699447 6.788857 6.609732 9.947188 10.894408 12.350293 13.111352 13.764863 1.779438 0.000000 5.754099 3.324409 2.641862 4.602876 5.673684 9.464780 6.922284 5.221813 10.852222 9.106331 8.631894 7.904182 7.352526 11.264931 11.942882 12.638524 13.246086 2.149621 13.574274 1.099664 4.654723 5.744512 6.652530 4.773118 6.220142 5.508294 9.902815 9.135204 7.898056 6.852610 10.601261 11.861478 13.055738 14.090157 14.630923 1.794975 1.808613 0.000000 1.0965185 0.1007614 0.0953909 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= 220 220 221 221 221 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 9810 LenP2D= 30852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.21D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.756271994576 -882.808600560652 -0.052328566076 -882.996003743599 -0.187403182947 -882.331597636578 0.664406107021 -883.060327908493 -0.728730271915 -883.120349858491 -0.060021949999 -883.122036826486 -0.001686967995 -883.122159253164 -0.000122426678 -883.122182518173 -0.000023265010 -883.122188613283 -0.000006095110 -883.122207130873 -0.000018517590 -883.122207452092 -0.000000321218 -883.122207350236 0.000000101855 -883.122207526041 -0.000000175805 -883.122207535276 -0.000000009235 -883.122207535728 -0.000000000452 -883.122207535820 -0.000000000091 -883.122207535804 0.000000000015 -883.122207536 18 8.797378400524e+02 -4.821826274580e+03 1.677565343132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35086750e-02 1.03050516e+00 5.88266463e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 0.007063922 -0.003166250 -0.000868204 -0.005679248 0.015664819 0.007762750 0.028366419 -0.060649544 -0.022156798 -0.002036512 0.005018260 0.000974646 -0.002003512 -0.012824027 -0.001062748 -0.008829474 0.000288265 0.001446996 -0.000294090 -0.013180715 -0.000933477 0.010032438 -0.005280141 -0.008931579 0.009172849 -0.000465273 -0.001576952 -0.002075882 0.006626467 -0.002429690 -0.004341080 -0.006602481 0.003446139 0.002257443 0.003776288 -0.000581885 -0.000675847 0.001284684 0.000497853 0.001047634 -0.005195141 0.002997705 0.000562973 0.004976260 -0.003208439 -0.004341073 -0.005143560 0.008290407 -0.005913825 0.005892705 -0.006694286 -0.019246616 0.045026683 0.017578262 -0.010402752 0.000646559 0.001573864 0.009152185 0.009014780 0.016652031 -0.002063811 0.009124234 -0.003639109 0.003487457 0.001435774 -0.001844870 0.001998331 0.004156835 -0.002917589 0.000679688 -0.001567648 0.000488568 -0.004124665 -0.001560590 -0.003153208 -0.002047044 0.005912067 0.001342592 -0.002136222 0.002512933 0.000815244 -0.002356623 -0.002218216 -0.000067927 0.004261875 0.005272115 -0.000558460 0.003040559 -0.002641916 -0.000721578 0.003417309 -0.001930441 0.002992087 0.002751368 0.001545391 -0.003970062 -0.002171918 -0.001954675 0.004092923 -0.003029766 0.002317381 -0.003336384 -0.005457256 0.000333276 0.000801759 0.000887790 -0.002682578 0.000408943 -0.001274994 -0.001905599 -0.002753691 0.002321968 -0.001856978 -0.000755833 0.060649544 0.009506599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.140121736193 -883.140253344125 -0.000131607932 -883.140340043076 -0.000086698951 -883.140332621459 0.000007421616 -883.140340626918 -0.000008005459 -883.140340924392 -0.000000297474 -883.140340936537 -0.000000012144 -883.140340937135 -0.000000000598 -883.140340937162 -0.000000000027 -883.140340937169 -0.000000000007 -883.140340937 10 8.787386135908e+02 -4.801839323252e+03 1.668136860168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 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 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5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 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 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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.13232 0.85935 0.94436 0.90856 1.01024 1.16929 1.25279 0.21820 0.35469 0.40962 1.13243 0.85927 0.95228 0.90057 1.14857 1.19591 1.06583 0.34037 0.40315 0.27183 1.13254 0.85916 0.97633 0.85789 1.11032 1.04927 1.21607 0.38147 0.30130 0.36974 1.17446 0.81399 0.74581 0.56835 0.86930 0.97192 0.70116 0.02584 0.13571 0.00137 1.17439 0.81410 0.74596 0.63300 0.85158 0.83767 0.90839 0.06729 0.11683 0.14904 1.17433 0.81389 0.75142 0.45439 0.90208 0.88493 0.82185 -0.10774 -0.18081 0.13322 1.17446 0.81402 0.77646 0.30248 0.76076 0.92515 0.84698 -0.03415 -0.03595 0.11284 1.17422 0.81433 0.72534 0.69484 0.91588 0.91066 0.89520 0.21780 0.18494 0.17132 1.17438 0.81386 0.75504 0.45000 0.90473 0.80381 0.88698 -0.11814 0.14970 -0.15960 1.17438 0.81395 0.74816 0.58292 0.91536 0.89810 0.79714 0.09885 0.15763 0.21442 1.17439 0.81401 0.75141 0.55665 0.91817 0.89369 0.79894 0.08517 0.14634 0.23273 1.17431 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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 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 -0.259419 -0.270202 -0.254093 -0.007899 -0.298234 0.352436 0.356956 -0.704517 0.339230 -0.400912 -0.371481 -0.358027 -0.399737 -0.397912 -0.395290 -0.234949 -0.237176 0.300654 -0.244483 -0.754951 0.257999 0.224102 0.202125 0.256050 0.217605 0.219269 0.236023 0.239858 0.244792 0.251190 0.235861 0.235003 0.224343 0.223954 0.228681 0.253488 0.245602 0.244061 0.00000 -1.80610663e-01 1.01309840e+00 -1.66803800e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4591 2.5750 -0.4240 2.6498 -117.8026 -118.7675 -106.9429 12.3202 0.6898 -9.4079 -3.2982 -4.2631 7.5614 12.3202 0.6898 -9.4079 -158.0505 0.4964 7.2700 -15.0967 88.1619 39.5651 21.9233 -3.3815 -0.0580 13.1937 -12690.4878 -545.6758 -977.8354 451.5618 459.9134 88.2258 153.8084 281.1580 145.2648 -2435.4894 -2033.6345 -252.5471 -91.2209 108.0710 28.4369 0 -883.1403409 5.871E-9 8.293E-6 -2.4521615,-3.1695381,5.6216996,9.1597948,0.5128571,-6.9945492 C01 [X(C17H18O3)] -0.1806107 1.0130984 -0.1668038 @ -0.000012645 -0.000001647 -0.000001681 -0.000001854 -0.000012910 0.000034482 -0.000004652 -0.000013887 0.000002509 -0.000004218 -0.000003158 -0.000024826 0.000005537 0.000011425 0.000000317 -0.000007160 0.000001719 -0.000004066 0.000018735 0.000001047 -0.000006690 0.000008609 -0.000001998 0.000001483 0.000005949 0.000002666 -0.000000129 0.000001209 -0.000002058 0.000001399 0.000000542 0.000002668 0.000006782 -0.000003227 0.000000281 0.000001272 -0.000003665 -0.000001823 -0.000002393 0.000000981 -0.000002772 -0.000001590 -0.000001693 0.000001525 -0.000002936 0.000001310 0.000004187 -0.000000756 0.000001339 -0.000000452 -0.000004214 0.000014950 0.000046007 -0.000008393 -0.000000204 0.000001885 -0.000001694 0.000031090 0.000004226 -0.000007375 -0.000002325 -0.000001015 0.000001817 0.000000761 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AuxInfo=1/0/N:8,20,19,16,17,14,15,10,11,12,13,5,4,18,9,6,7,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s4;s6;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s2s3;s16s17;s18;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228712 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:8,20,19,16,17,14,15,10,11,12,13,5,4,18,9,6,7,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s4;s6;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s2s3;s16s17;s18;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3402.inp" -scrdir="/scratch/" chk=000228712-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 000228712 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 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 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 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 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| 0.000172 0.000031 0.048348 0.012837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.723372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.8235168480 236 552 236 72 72 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 38 38 38 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 0 252.18009999999987 AuxInfo=1/0/N:8,20,19,16,17,14,15,10,11,12,13,5,4,18,9,6,7,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s4;s6;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s2s3;s16s17;s18;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.934315 0.000000 4.334580 2.335453 0.000000 2.410974 1.499277 2.780035 0.000000 1.468083 2.409025 4.143834 1.524643 0.000000 4.258421 6.934305 8.507551 6.555569 5.166823 0.000000 1.403992 4.186837 5.708051 3.729450 2.457949 2.857577 0.000000 3.788902 2.471393 3.392735 1.534719 2.550870 7.699078 4.982369 0.000000 5.748478 8.396072 9.980473 8.038544 6.629642 1.490479 4.348054 9.150506 0.000000 3.761478 6.279254 8.060634 5.797662 4.306329 1.419185 2.442496 6.760315 2.536942 0.000000 3.685893 6.385389 7.682392 6.094464 4.899567 1.425470 2.442947 7.408265 2.541100 2.430896 0.000000 2.498766 4.940318 6.740061 4.394383 2.895817 2.474337 1.416900 5.357803 3.840796 1.411484 2.821897 0.000000 2.386048 5.080363 6.284580 4.787261 3.731053 2.469564 1.416890 6.166488 3.835471 2.814199 1.404559 2.451317 0.000000 6.575915 9.125732 10.614931 8.932703 7.605415 2.535949 5.224059 10.154989 1.423164 3.771253 3.039516 4.962952 4.419431 0.000000 6.616442 9.274504 10.936488 8.775223 7.300804 2.537827 5.228862 9.730074 1.423341 3.040661 3.778347 4.428702 4.961384 2.438517 0.000000 7.970457 10.519386 12.025777 10.317688 8.963950 3.834509 6.605136 11.508886 2.468070 4.958043 4.426424 6.242923 5.818057 1.411107 2.818322 0.000000 8.003939 10.648080 12.310754 10.181260 8.706353 3.835681 6.608878 11.135016 2.468087 4.426490 4.963970 5.826210 6.240530 2.818198 1.411083 2.440588 0.000000 3.885316 1.401258 1.251785 2.471237 3.645327 7.933257 5.188452 3.260931 9.391036 7.437819 7.193760 6.134360 5.838665 10.003164 10.364838 11.407516 11.725726 0.000000 8.608431 11.221380 12.818142 10.890114 9.460981 4.350828 7.208391 11.962865 2.860353 5.231115 5.234208 6.614713 6.609497 2.450876 2.451002 1.414304 1.414422 12.209705 0.000000 4.814357 2.391513 2.471238 3.789654 4.712599 8.472788 5.942286 4.544007 9.862746 8.063642 7.714448 6.864232 6.451327 10.321370 10.924484 11.696502 12.231532 1.512696 12.592786 0.000000 2.520280 2.116898 2.399631 1.104846 2.171861 6.729528 3.894272 2.185677 8.214720 6.142995 6.089712 4.789226 4.725648 9.057143 9.002327 10.450686 10.403422 2.546446 11.069370 3.996550 0.000000 2.126002 2.525077 4.665389 2.171230 1.108456 5.172999 2.748086 2.923794 6.577025 4.182947 5.092919 2.834929 4.070688 7.541503 7.219846 8.869243 8.596082 3.907953 9.345756 4.704520 3.072772 0.000000 2.121364 3.376211 4.876350 2.167817 1.109742 5.210816 2.771130 2.699362 6.618117 4.228873 5.118120 2.879205 4.086423 7.733130 7.102338 9.041096 8.507226 4.558865 9.391615 5.734389 2.635557 1.808685 0.000000 4.573359 2.712874 2.923195 2.172975 3.496482 8.650794 5.864490 1.102324 10.120097 7.778601 8.252085 6.368721 6.949152 11.069799 10.756595 12.442961 12.164578 3.031374 12.953351 4.299887 2.515426 3.875941 3.741735 0.000000 4.064368 3.438948 4.139109 2.182033 2.847346 7.748257 5.145756 1.105338 9.166876 6.773719 7.528914 5.414645 6.346091 10.259067 9.628258 11.582331 11.026912 4.205725 11.939189 5.570491 2.533727 3.393155 2.552495 1.785155 0.000000 4.190453 2.741800 4.132167 2.191500 2.798829 7.800766 5.230494 1.104665 9.209011 6.741148 7.668120 5.375593 6.513371 10.239055 9.726692 11.562571 11.110112 3.723334 11.966948 4.756545 3.108882 2.745906 2.962575 1.792913 1.795157 0.000000 4.653204 6.983970 8.886374 6.474200 4.951591 2.177989 3.428239 7.267116 2.751840 1.095763 3.429199 2.162392 3.909529 4.062400 2.769092 5.035661 4.062280 8.222486 5.043956 8.835303 6.922707 4.687269 4.751472 8.327908 7.228882 7.119459 0.000000 4.543897 7.167044 8.271589 6.944728 5.854728 2.185020 3.428835 8.317354 2.758393 3.428963 1.095608 3.917093 2.158430 2.771516 4.070603 4.065301 5.043281 7.838434 5.049568 8.283621 6.832337 6.096551 6.108228 9.104576 8.448995 8.637305 4.343761 0.000000 2.793449 4.747219 6.689857 4.108357 2.596121 3.453932 2.194458 4.801914 4.703753 2.167454 3.915661 1.093994 3.451939 5.893741 5.079153 7.110941 6.450297 6.057391 7.357419 6.843339 4.687732 2.337343 2.398715 5.868236 4.818297 4.665108 2.471367 5.010943 0.000000 2.565421 4.962200 5.801256 4.778708 4.030338 3.466268 2.166287 6.249039 4.723404 3.908211 2.183967 3.434264 1.094202 5.103095 5.913000 6.476930 7.133838 5.471255 7.383624 6.054628 4.518351 4.510759 4.509213 6.893598 6.486599 6.727740 5.003502 2.503086 4.348134 0.000000 6.291964 8.715759 10.103162 8.658903 7.435287 2.749682 5.032746 9.974136 2.182418 4.057827 2.765522 5.036929 4.051026 1.095961 3.435273 2.170036 3.913725 9.483464 3.438404 9.701835 8.739430 7.389318 7.705560 10.823439 10.169573 10.099991 4.560310 2.278930 6.034097 4.565612 0.000000 6.367119 9.002256 10.697137 8.370927 6.875966 2.753277 5.042183 9.194249 2.182998 2.772245 4.067322 4.064443 5.038854 3.435570 1.096179 3.914035 2.170050 10.159345 3.438624 10.828231 8.633717 6.809817 6.536034 10.249994 9.004122 9.166595 2.282514 4.569534 4.543219 6.049582 4.347742 0.000000 8.683158 11.151952 12.588317 11.048131 9.749188 4.707989 7.359983 12.300036 3.455700 5.897633 5.089319 7.121717 6.454542 2.173304 3.914258 1.095979 3.436274 11.961225 2.179857 12.152553 11.150706 9.651157 9.904829 13.197343 12.427103 12.370352 6.039723 4.556301 8.025183 6.991555 2.491074 5.010005 0.000000 8.737895 11.369901 13.069752 10.821392 9.325695 4.709831 7.366158 11.672637 3.455809 5.091750 5.904778 6.464574 7.121100 3.914141 2.173342 3.436203 1.095991 12.498888 2.179880 13.060003 11.070914 9.204239 9.024003 12.728053 11.492578 11.611742 4.555861 6.047980 6.964054 8.047429 5.009709 2.491019 4.345943 0.000000 9.703940 12.307884 13.907513 11.983474 10.549638 5.446429 8.303990 13.045636 3.955954 6.302019 6.304851 7.694022 7.688775 3.444687 3.444802 2.183419 2.183548 13.294080 1.095601 13.652659 12.163482 10.419439 10.466349 14.041503 13.011175 13.035070 6.051517 6.056697 8.409878 8.437273 4.342896 4.343047 2.516305 2.516320 0.000000 4.578955 2.770676 3.084526 4.140777 4.784154 7.885390 5.546185 5.166238 9.220838 7.628225 7.052417 6.542263 5.858492 9.559879 10.362455 10.916265 11.625249 2.149421 11.885148 1.104954 4.288837 4.757880 5.864616 5.093117 6.144111 5.390309 8.451324 7.533588 6.678530 5.406587 8.871565 10.367071 11.306704 12.505111 12.927912 0.000000 5.153934 2.556094 3.256301 4.024764 4.835250 8.656311 6.202957 4.567068 10.020156 8.124768 8.051927 6.934975 6.852863 10.518516 11.021658 11.870267 12.317350 2.164030 12.714909 1.102173 4.495683 4.588798 5.848221 4.377309 5.656699 4.519760 8.792167 8.699448 6.788857 6.609732 9.947188 10.894409 12.350294 13.111352 13.764863 1.779438 0.000000 5.754099 3.324410 2.641862 4.602877 5.673684 9.464780 6.922283 5.221813 10.852222 9.106331 8.631894 7.904182 7.352526 11.264931 11.942881 12.638524 13.246086 2.149622 13.574274 1.099664 4.654724 5.744512 6.652530 4.773119 6.220142 5.508294 9.902815 9.135204 7.898056 6.852610 10.601261 11.861479 13.055738 14.090157 14.630922 1.794974 1.808613 0.000000 C17H18O3 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 0 252.18009999999987 AuxInfo=1/0/N:8,20,19,16,17,14,15,10,11,12,13,5,4,18,9,6,7,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.1/rA:38OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s4;s6;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s2s3;s16s17;s18;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0965185 0.1007614 0.0953909 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= 12246 NPrTT= 62602 LenC2= 9810 LenP2D= 30852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.21D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.786337453500 -882.795018007178 -0.008680553679 -882.981203761737 -0.186185754559 -882.473874859320 0.507328902417 -883.097983950450 -0.624109091130 -883.137525608737 -0.039541658287 -883.140095128043 -0.002569519306 -883.140204948790 -0.000109820747 -883.140218753309 -0.000013804519 -883.140223564820 -0.000004811511 -883.140306370453 -0.000082805634 -883.140306590389 -0.000000219935 -883.140306536045 0.000000054344 -883.140306682185 -0.000000146140 -883.140306696865 -0.000000014679 -883.140306697145 -0.000000000281 -883.140306697178 -0.000000000033 -883.140306697203 -0.000000000024 -883.140306697 18 8.787388131192e+02 -4.801839830893e+03 1.668137194229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729798. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 6.31D+02 1.93D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.41D+02 2.74D+00. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 6.26D-01 7.79D-02. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.62D-04 1.02D-03. 79 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.58D-08 3.40D-05. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 7.54D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.57D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 545 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.435 6.385 182.125 -14.176 11.354 114.620 513.375 5.410 354.695 -46.152 45.234 209.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2593.600S Sat Jan 6 12:25:32 2018 -18.80344 -18.79609 -18.75975 -10.03059 -9.97079 -9.96729 -9.96526 -9.91655 -9.91370 -9.91065 -9.91004 -9.90838 -9.90753 -9.90579 -9.90564 -9.90540 -9.90465 -9.90371 -9.90347 -9.90267 -1.00579 -0.97386 -0.92899 -0.78860 -0.76900 -0.74062 -0.70283 -0.68422 -0.67917 -0.67210 -0.65818 -0.62985 -0.57697 -0.56206 -0.55435 -0.53442 -0.52023 -0.50937 -0.48893 -0.46730 -0.44750 -0.43210 -0.42865 -0.42030 -0.41393 -0.40822 -0.39760 -0.39394 -0.39073 -0.38505 -0.38000 -0.37887 -0.36980 -0.36198 -0.35362 -0.34246 -0.34141 -0.33778 -0.32450 -0.32304 -0.31832 -0.30168 -0.29941 -0.29536 -0.28417 -0.28189 -0.25692 -0.23308 -0.22940 -0.22685 -0.22501 -0.18638 -0.05679 -0.04455 -0.04313 -0.03479 -0.00283 0.04109 0.05614 0.07665 0.08666 0.08815 0.09772 0.10365 0.11192 0.11459 0.11926 0.13151 0.13187 0.13367 0.14222 0.14399 0.14690 0.15523 0.15906 0.16007 0.16642 0.17275 0.17512 0.18246 0.18383 0.18563 0.19217 0.21030 0.21384 0.21645 0.21851 0.22214 0.23669 0.24549 0.24864 0.25764 0.26201 0.26230 0.27526 0.27613 0.28015 0.28375 0.29664 0.30113 0.30617 0.31393 0.32458 0.32881 0.33655 0.34016 0.34458 0.35465 0.35978 0.36265 0.36807 0.37457 0.37735 0.38122 0.38710 0.38743 0.39258 0.39589 0.40138 0.40419 0.41564 0.42502 0.43214 0.43477 0.44307 0.45753 0.45862 0.46217 0.47750 0.48246 0.49002 0.49474 0.50204 0.51264 0.53174 0.54795 0.55564 0.58166 0.59626 0.60987 0.62020 0.62631 0.63050 0.63877 0.64657 0.65690 0.66258 0.70095 0.70441 0.72908 0.76453 0.77754 0.78872 0.80984 0.82263 0.83399 0.86263 0.88252 0.88694 0.90008 0.91910 0.92572 0.93114 0.93183 0.95218 0.96175 0.97194 0.99206 1.00710 1.03297 1.04779 1.05374 1.06034 1.07453 1.08142 1.09067 1.09494 1.11538 1.12683 1.13848 1.16722 1.18849 1.20433 1.21847 1.23635 1.25807 1.26935 1.30411 1.31550 1.32879 1.37480 1.47835 1.48443 1.64550 1.71081 1.80061 22.26727 22.36789 22.42806 22.47379 22.53453 22.55608 22.57394 22.59470 22.60317 22.60883 22.62167 22.63131 22.68051 22.71406 22.71916 22.77138 22.79328 41.50487 41.52311 41.56133 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 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 -0.259430 -0.270278 -0.254153 -0.007814 -0.298358 0.352626 0.357034 -0.704610 0.339320 -0.401046 -0.371508 -0.358084 -0.399739 -0.398018 -0.395283 -0.234941 -0.237157 0.300821 -0.244504 -0.754938 0.257979 0.224129 0.202131 0.256067 0.217621 0.219296 0.236044 0.239856 0.244803 0.251190 0.235850 0.234987 0.224349 0.223938 0.228697 0.253479 0.245592 0.244051 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 O O O C C C C C C C C C C C C C C C C C -0.259430 -0.270278 -0.254153 0.250165 0.127902 0.352626 0.357034 -0.011627 0.339320 -0.165002 -0.131652 -0.113281 -0.148550 -0.162167 -0.160297 -0.010591 -0.013218 0.300821 -0.015807 -0.011816 0.00000 -1.80933490e-01 6.38520634e-01 8.03957067e-01 3.19434992e+02 6.38458603e+00 1.82125365e+02 -1.41763134e+01 1.13544287e+01 1.14619997e+02 -10.5938 -5.1922 -2.2334 -0.0008 -0.0007 -0.0003 15.8083 21.3614 29.8015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7212 21.2428 29.7636 47.9859 60.4887 66.0943 72.0259 95.9964 129.0449 144.9166 168.7192 201.5958 202.9789 219.3343 258.0937 319.7395 328.7392 370.4368 405.4106 408.7549 415.2460 436.2681 454.9699 486.4175 507.7428 548.9070 568.9400 586.4623 614.1675 616.5518 635.3346 701.1909 709.1867 724.7899 767.3124 769.7412 804.6730 814.0564 837.3553 847.5628 892.7180 914.5605 924.4279 936.3288 943.6818 961.4850 971.4635 986.2005 990.6716 991.6194 993.7299 999.9222 1014.9822 1040.7024 1042.6642 1070.6563 1083.9303 1115.2271 1122.9854 1154.9925 1172.7929 1181.5259 1194.3056 1204.6369 1230.9057 1231.8445 1289.8457 1300.8779 1302.7902 1312.8702 1333.8867 1356.0034 1374.1894 1383.1965 1384.7144 1392.2971 1422.0487 1439.1715 1452.8615 1455.5602 1456.6723 1466.9184 1476.5164 1478.9978 1513.3702 1569.6558 1587.8684 1612.5544 1622.4654 1650.0922 2961.5344 2992.0181 3007.5744 3024.5128 3049.9316 3088.5352 3098.5246 3105.9882 3121.0464 3125.0593 3133.2607 3136.1188 3140.1404 3141.9617 3147.5830 3160.6396 3164.1164 3167.6349 5.7924 5.4774 4.4696 1.0903 4.0516 4.2968 4.0506 4.1640 4.0701 3.6040 5.9369 1.5717 4.1310 2.0683 2.5482 4.3697 5.0676 4.3920 2.8827 3.6169 2.9626 3.4999 3.3416 3.3163 3.3598 2.4519 3.4024 6.0254 6.4167 4.5830 6.7735 1.7230 5.8817 3.2550 2.8929 2.1200 5.7368 1.3582 1.5880 1.2560 2.5629 1.4301 2.6436 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