Gaussian 09 GINC-KIMIK2064 CBGUSER 000185211 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.21019999999993 0 1 AuxInfo=1/0/N:16,7,10,15,14,12,13,8,9,5,4,6,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:35SO1NCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s6;s3;s1s2s3;s8;s9;s12s13;s1;s15;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2289.inp" -scrdir="/scratch/" chk=000185211.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 000185211 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 15 15 15 16 16 16 11 15 11 5 10 11 5 6 7 17 18 19 8 9 20 21 22 12 23 13 24 25 26 27 14 28 14 29 30 16 31 32 33 34 35 1.8075 1.8293 1.2137 1.4866 1.4789 1.3801 1.5478 1.515 1.5345 1.1209 1.113 1.1182 1.4018 1.4045 1.0945 1.0972 1.0974 1.3975 1.0927 1.3972 1.0876 1.1068 1.1021 1.1055 1.3982 1.0891 1.3983 1.0883 1.0873 1.5105 1.1061 1.1143 1.1001 1.0981 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 10 5 5 5 6 6 7 3 3 3 4 4 18 4 4 8 4 4 4 20 20 21 6 6 12 6 6 13 3 3 3 25 25 26 1 1 2 8 8 14 9 9 14 12 12 13 1 1 1 16 16 31 15 15 15 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 10 11 11 6 7 17 7 17 17 4 18 19 18 19 19 8 9 9 20 21 22 21 22 22 12 23 23 13 24 24 25 26 27 26 27 27 2 3 3 14 28 28 14 29 29 13 30 30 16 31 32 31 32 32 33 34 35 34 35 35 101.3709 117.8666 118.9021 121.6816 113.7968 109.043 107.7578 109.3201 108.5271 108.2499 113.6504 108.1051 108.4211 109.627 110.2749 106.4909 121.8422 118.8184 119.3191 111.9376 111.6588 110.851 107.8462 107.5595 106.7436 120.2218 120.3288 119.4336 120.2876 120.1727 119.5394 110.5033 110.5924 111.87 107.0106 108.7179 107.9837 121.1098 113.7086 125.0668 120.3106 119.6235 120.0655 120.1915 119.8502 119.9583 119.6692 120.1721 120.1585 108.6723 107.4808 109.3691 112.2876 111.6933 107.2224 111.964 112.5648 110.9251 107.0513 106.9071 107.1127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 10 10 10 11 11 11 5 5 5 11 11 11 5 5 10 10 6 6 6 7 7 7 17 17 17 5 5 7 7 17 17 5 5 5 6 6 6 17 17 17 4 4 9 9 4 4 8 8 6 6 23 23 6 6 24 24 8 8 28 28 9 9 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 3 16 31 32 4 18 19 4 18 19 25 26 27 25 26 27 1 2 1 2 3 18 19 3 18 19 3 18 19 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 33 34 35 33 34 35 33 34 35 1.6624 177.9573 117.1566 -121.0985 -5.0102 59.9095 -62.0271 -177.0938 -106.1418 131.9217 16.8549 136.2572 17.9529 -102.4587 -58.1011 -176.4054 63.183 173.097 -10.779 7.5993 -176.2767 56.6188 177.7071 -65.3555 178.9447 -59.9671 56.9704 -63.7709 57.3174 174.2548 40.0225 -141.6283 -82.1506 96.1986 159.9787 -21.6721 58.1928 -62.8332 178.2885 -176.8239 62.1502 -56.7282 -58.7795 -179.8055 61.3162 178.3817 -3.0765 0.0406 178.5823 -178.3544 1.4743 0.0372 179.8659 -0.1566 179.6308 -178.7113 1.076 0.0003 -179.9766 -179.8294 0.1937 0.1935 -179.9391 -179.5929 0.2745 -0.1154 -179.9828 179.8615 -0.0059 -61.7859 58.8761 178.8783 179.4509 -59.8871 60.1151 58.958 179.62 -60.3778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47363 LenC2= 8876 LenP2D= 28597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.24D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00278 0.00311 0.00372 0.00563 0.00596 0.00840 0.00881 0.00980 0.01508 0.02050 0.02078 0.02102 0.02106 0.02114 0.02116 0.02119 0.02123 0.02152 0.03881 0.04852 0.04946 0.05239 0.05465 0.05474 0.05543 0.05560 0.05673 0.05720 0.05859 0.06338 0.07103 0.07434 0.09676 0.11714 0.12914 0.13429 0.15242 0.15868 0.15984 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16032 0.16067 0.16093 0.16123 0.16400 0.17908 0.18665 0.19453 0.22000 0.22017 0.22416 0.22712 0.23422 0.23794 0.24782 0.24915 0.25155 0.26389 0.27345 0.28996 0.30120 0.31505 0.31650 0.31839 0.32043 0.32215 0.32617 0.32912 0.32939 0.33083 0.33425 0.33735 0.33837 0.33939 0.33977 0.34009 0.34228 0.34396 0.34602 0.34942 0.35014 0.35070 0.35120 0.35447 0.37631 0.41581 0.41847 0.45179 0.45827 0.45924 0.47724 0.50208 0.89251 RFO step: Lambda=-5.35215531D-08. 1 2 3 0.00178956 0.00000165 0.00000000 0.00000134 0.00000008 0.00000008 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 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 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 3.56614 3.58321 2.38741 2.79816 2.78193 2.60887 2.93778 2.89272 2.93776 2.09687 2.09663 2.08321 2.68218 2.68094 2.09146 2.08925 2.08608 2.66974 2.07076 2.67051 2.07530 2.08380 2.08672 2.09107 2.67251 2.07130 2.67125 2.07135 2.07085 2.89868 2.08428 2.08284 2.08517 2.08637 2.09282 1.69426 2.05282 2.07283 2.15588 1.99359 1.89355 1.88586 1.93472 1.87806 1.87386 1.99406 1.89699 1.86808 1.89085 1.93329 1.87703 2.13127 2.08509 2.06585 1.94108 1.93131 1.93199 1.88860 1.88931 1.87962 2.10547 2.09938 2.07803 2.11480 2.08212 2.08627 1.93196 1.89857 1.95344 1.88346 1.89549 1.89940 2.11490 1.99377 2.17451 2.10274 2.08660 2.09384 2.09364 2.09313 2.09641 2.08386 2.09982 2.09948 1.95797 1.82419 1.84475 1.96874 1.94315 1.91766 1.92515 1.94786 1.91871 1.89374 1.88748 1.88947 0.06614 -3.07788 1.50085 -2.64360 -0.61995 1.05623 -1.05753 -3.08002 -2.02582 2.14360 0.12111 2.60979 0.54319 -1.55618 -0.59442 -2.66102 1.52280 3.08663 -0.05749 0.00833 -3.13579 0.95223 3.06938 -1.15894 3.11987 -1.04616 1.00870 -1.13694 0.98022 3.03507 0.74002 -2.44992 -1.40544 1.68781 2.83355 -0.35638 0.97821 -1.12147 3.07925 -3.10269 1.08082 -1.00165 -1.05591 3.12759 1.04513 3.09040 -0.07792 -0.00336 3.11151 -3.08953 0.05012 0.00552 -3.13800 -0.00177 3.13421 -3.11697 0.01901 -0.00253 -3.14025 3.14100 0.00328 0.00483 3.13993 -3.13113 0.00398 -0.00269 -3.13780 3.13502 -0.00008 -1.07251 1.03400 3.13078 -3.12704 -1.02053 1.07626 0.99087 3.09739 -1.08902 -0.00002 -0.00002 -0.00011 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00017 -0.00006 -0.00011 0.00003 0.00001 -0.00005 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00009 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00022 -0.00021 0.00004 0.00018 -0.00008 0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00005 0.00002 0.00004 0.00012 -0.00005 -0.00009 -0.00004 0.00005 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00009 0.00005 0.00011 -0.00004 0.00005 -0.00007 0.00002 0.00008 0.00016 -0.00009 -0.00006 -0.00011 -0.00077 -0.00103 0.00062 0.00056 0.00054 -0.00009 -0.00022 -0.00015 -0.00022 -0.00036 -0.00028 0.00109 0.00104 0.00109 0.00123 0.00118 0.00122 0.00020 -0.00006 0.00007 -0.00019 -0.00030 -0.00022 -0.00029 -0.00030 -0.00022 -0.00029 -0.00029 -0.00021 -0.00028 0.00039 0.00049 0.00041 0.00050 0.00036 0.00045 -0.00026 -0.00029 -0.00027 -0.00033 -0.00036 -0.00034 -0.00025 -0.00028 -0.00027 0.00018 0.00025 0.00009 0.00015 -0.00019 -0.00019 -0.00010 -0.00010 -0.00001 -0.00003 -0.00008 -0.00009 0.00004 0.00003 0.00004 0.00003 -0.00005 -0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00005 0.00003 -0.00029 -0.00035 -0.00033 -0.00027 -0.00032 -0.00031 -0.00018 -0.00023 -0.00021 -0.00001 -0.00004 -0.00005 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00015 -0.00018 -0.00002 0.00018 -0.00018 0.00008 0.00004 0.00001 0.00004 0.00001 -0.00003 -0.00006 0.00003 0.00007 -0.00003 0.00001 -0.00007 0.00007 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00009 -0.00004 -0.00001 0.00008 -0.00006 -0.00001 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00021 0.00004 0.00006 0.00000 0.00002 0.00005 -0.00004 0.00012 -0.00009 -0.00003 -0.00001 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0.00003 0.00005 0.00008 0.00002 -0.00007 -0.00004 0.00007 0.00019 -0.00008 -0.00008 -0.00012 0.00012 0.00001 0.00002 0.00002 0.00004 0.00000 -0.00005 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00007 -0.00013 -0.00002 -0.00001 0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00015 0.00015 0.00002 0.00005 -0.00006 0.00006 0.00004 0.00028 -0.00019 -0.00009 -0.00012 -0.00003 -0.00042 0.00054 0.00045 0.00039 0.00010 -0.00006 0.00001 0.00015 -0.00002 0.00006 0.00288 0.00284 0.00282 0.00282 0.00278 0.00276 0.00054 0.00014 0.00062 0.00022 0.00085 0.00089 0.00086 0.00081 0.00084 0.00082 0.00089 0.00093 0.00090 0.00081 0.00111 0.00084 0.00114 0.00074 0.00104 -0.00023 -0.00027 -0.00026 -0.00046 -0.00050 -0.00049 -0.00033 -0.00036 -0.00035 0.00029 0.00037 -0.00001 0.00007 -0.00028 -0.00035 0.00001 -0.00006 0.00003 0.00005 -0.00005 -0.00003 -0.00001 -0.00004 0.00005 0.00002 -0.00003 -0.00003 -0.00006 -0.00006 0.00002 0.00002 0.00005 0.00005 -0.00088 -0.00104 -0.00098 -0.00068 -0.00085 -0.00079 -0.00066 -0.00082 -0.00076 3.56596 3.58311 2.38725 2.79819 2.78191 2.60885 2.93784 2.89274 2.93768 2.09687 2.09664 2.08322 2.68221 2.68091 2.09145 2.08924 2.08609 2.66971 2.07076 2.67056 2.07529 2.08375 2.08676 2.09106 2.67255 2.07129 2.67122 2.07135 2.07085 2.89863 2.08428 2.08285 2.08519 2.08637 2.09285 1.69434 2.05243 2.07286 2.15624 1.99333 1.89364 1.88589 1.93477 1.87815 1.87387 1.99399 1.89695 1.86815 1.89104 1.93322 1.87695 2.13115 2.08521 2.06586 1.94110 1.93133 1.93203 1.88860 1.88926 1.87958 2.10548 2.09936 2.07804 2.11478 2.08214 2.08626 1.93200 1.89864 1.95331 1.88344 1.89549 1.89945 2.11485 1.99380 2.17453 2.10272 2.08663 2.09382 2.09365 2.09314 2.09640 2.08387 2.09982 2.09948 1.95795 1.82404 1.84490 1.96876 1.94319 1.91760 1.92521 1.94790 1.91898 1.89355 1.88740 1.88934 0.06611 -3.07830 1.50138 -2.64315 -0.61957 1.05633 -1.05759 -3.08001 -2.02567 2.14359 0.12117 2.61267 0.54603 -1.55337 -0.59160 -2.65824 1.52555 3.08717 -0.05735 0.00895 -3.13558 0.95308 3.07027 -1.15808 3.12068 -1.04532 1.00952 -1.13605 0.98115 3.03598 0.74082 -2.44881 -1.40460 1.68895 2.83430 -0.35534 0.97797 -1.12174 3.07899 -3.10315 1.08032 -1.00213 -1.05624 3.12723 1.04477 3.09068 -0.07755 -0.00338 3.11158 -3.08982 0.04978 0.00553 -3.13806 -0.00175 3.13426 -3.11703 0.01898 -0.00254 -3.14029 3.14105 0.00330 0.00480 3.13990 -3.13119 0.00391 -0.00267 -3.13777 3.13507 -0.00003 -1.07339 1.03296 3.12980 -3.12772 -1.02138 1.07547 0.99022 3.09656 -1.08978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000012 0.006083 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.318355e-07 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 15 15 15 16 16 16 11 15 11 5 10 11 5 6 7 17 18 19 8 9 20 21 22 12 23 13 24 25 26 27 14 28 14 29 30 16 31 32 33 34 35 1.8871 1.8962 1.2634 1.4807 1.4721 1.3806 1.5546 1.5308 1.5546 1.1096 1.1095 1.1024 1.4193 1.4187 1.1068 1.1056 1.1039 1.4128 1.0958 1.4132 1.0982 1.1027 1.1042 1.1065 1.4142 1.0961 1.4136 1.0961 1.0958 1.5339 1.103 1.1022 1.1034 1.1041 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 5 5 10 5 5 5 6 6 7 3 3 3 4 4 18 4 4 8 4 4 4 20 20 21 6 6 12 6 6 13 3 3 3 25 25 26 1 1 2 8 8 14 9 9 14 12 12 13 1 1 1 16 16 31 15 15 15 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 10 11 11 6 7 17 7 17 17 4 18 19 18 19 19 8 9 9 20 21 22 21 22 22 12 23 23 13 24 24 25 26 27 26 27 27 2 3 3 14 28 28 14 29 29 13 30 30 16 31 32 31 32 32 33 34 35 34 35 35 97.0741 117.6182 118.7646 123.5226 114.224 108.4922 108.0516 110.8515 107.6051 107.364 114.2514 108.6898 107.033 108.3379 110.7695 107.5461 122.1126 119.467 118.3644 111.2159 110.6557 110.695 108.2088 108.2496 107.6941 120.6345 120.2856 119.0625 121.169 119.2966 119.5344 110.6931 108.7802 111.9237 107.9141 108.6037 108.8275 121.1747 114.2347 124.5904 120.478 119.5533 119.968 119.9566 119.9277 120.1154 119.3966 120.3109 120.2914 112.1831 104.5185 105.6961 112.8005 111.3342 109.8736 110.303 111.6039 109.9338 108.5031 108.1448 108.2584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 10 10 10 11 11 11 5 5 5 11 11 11 5 5 10 10 6 6 6 7 7 7 17 17 17 5 5 7 7 17 17 5 5 5 6 6 6 17 17 17 4 4 9 9 4 4 8 8 6 6 23 23 6 6 24 24 8 8 28 28 9 9 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 11 11 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 3 16 31 32 4 18 19 4 18 19 25 26 27 25 26 27 1 2 1 2 3 18 19 3 18 19 3 18 19 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 33 34 35 33 34 35 33 34 3.7898 -176.3497 85.9923 -151.4672 -35.5205 60.5174 -60.5922 -176.4724 -116.071 122.8194 6.9392 149.5297 31.1223 -89.1626 -34.0578 -152.4652 87.2499 176.8509 -3.2941 0.4771 -179.6678 54.5586 175.8626 -66.4026 178.7554 -59.9405 57.7943 -65.1419 56.1622 173.897 42.3998 -140.3702 -80.5256 96.7044 162.3507 -20.4192 56.0472 -64.2556 176.4279 -177.7708 61.9264 -57.39 -60.4993 179.1979 59.8815 177.0666 -4.4642 -0.1927 178.2765 -177.0173 2.8718 0.3165 -179.7944 -0.1016 179.5768 -178.5893 1.0891 -0.145 -179.9232 179.9661 0.188 0.2767 179.9049 -179.4004 0.2278 -0.1543 -179.7826 179.6234 -0.0048 -61.4504 59.2438 179.3807 -179.1662 -58.4719 61.6649 56.7729 177.4671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.21019999999993 AuxInfo=1/0/N:16,7,10,15,14,12,13,8,9,5,4,6,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:35SO1NCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s6;s3;s1s2s3;s8;s9;s12s13;s1;s15;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.647144 0.000000 2.679194 2.302784 0.000000 4.926499 3.833668 2.539974 0.000000 4.085562 2.820962 1.486556 1.547778 0.000000 4.753214 3.720058 3.048103 1.514998 2.565761 0.000000 6.336749 4.826072 3.860449 1.534531 2.510040 2.487631 0.000000 4.588395 3.078033 3.372630 2.549741 3.021570 1.401809 3.267138 0.000000 5.393579 4.886043 4.023662 2.513831 3.766367 1.404534 3.359274 2.421984 0.000000 2.917066 3.634930 1.478949 3.113471 2.540156 3.659226 4.525665 4.343150 4.201837 0.000000 1.807526 1.213741 1.380146 3.481422 2.469383 3.499966 4.739982 3.282604 4.503317 2.497224 0.000000 5.096931 3.886777 4.502288 3.828578 4.379310 2.427001 4.490741 1.397527 2.793065 5.338668 4.156838 0.000000 5.832907 5.430864 5.009003 3.805485 4.922694 2.429878 4.558112 2.795667 1.397193 5.225978 5.175133 2.417799 0.000000 5.701531 5.014858 5.213147 4.323099 5.174513 2.808771 5.025526 2.424927 2.423330 5.725700 5.032187 1.398172 1.398334 0.000000 1.829265 2.895523 4.093642 6.145297 5.277235 5.728595 7.418749 5.122227 6.436697 4.675353 2.813745 5.318065 6.593312 6.077083 0.000000 2.719761 3.921286 5.027095 6.758659 6.184042 6.036278 8.070300 5.377548 6.476829 5.447876 3.824596 5.194058 6.325429 5.705105 1.510509 0.000000 5.137911 4.580375 2.808731 1.120878 2.170308 2.151919 2.165282 3.426627 2.589662 2.810370 3.965407 4.565064 3.977348 4.788247 6.582493 7.151550 0.000000 4.738799 3.643292 2.115867 2.188975 1.112983 3.512862 2.747453 4.091325 4.607064 2.810715 3.245652 5.466024 5.861958 6.224445 6.023004 7.052358 2.480584 0.000000 4.326447 2.366277 2.123852 2.201238 1.118194 2.879947 2.734864 2.837504 4.248233 3.465889 2.533107 4.179998 5.240006 5.216710 5.160891 6.121742 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4.725340 5.921100 3.455641 5.471229 3.920770 2.178102 5.936989 6.375583 3.437594 1.096110 2.180471 7.790663 7.112916 4.684865 6.776792 6.337818 6.436314 5.834220 5.053088 5.016177 2.501392 6.738041 6.385876 5.023223 4.346460 0.000000 6.743013 6.209029 6.278175 5.478537 6.320249 3.949162 6.167300 3.447358 3.442526 6.738437 6.192801 2.182948 2.182141 1.095849 6.969972 5.926329 5.902808 7.367973 6.331282 7.252887 6.087841 5.992139 4.341347 4.346315 7.424693 7.437486 6.026036 2.514814 2.516278 0.000000 2.420847 3.886169 4.955525 7.219546 6.193282 6.940846 8.492218 6.390453 7.678014 5.411325 3.734309 6.662689 7.911979 7.439254 1.102956 2.209224 7.622579 6.811055 6.055585 8.920190 8.409726 9.312402 6.029712 8.302970 4.853278 6.387474 5.724777 6.546433 8.677989 7.897963 0.000000 2.437423 2.359948 4.062619 6.131228 5.011184 5.944290 7.214092 5.247056 6.929547 4.965671 2.699531 5.698903 7.283837 6.730847 1.102193 2.190408 6.733359 5.657826 4.630055 7.633548 6.977782 8.100315 4.656929 7.642105 4.701355 5.863093 5.422430 5.529757 8.199517 7.309024 1.804956 0.000000 3.057486 2.902958 4.311267 5.645378 5.124228 4.845200 6.781527 3.904785 5.528735 5.152999 3.162963 3.785038 5.451649 4.647348 2.178309 1.103423 6.282466 6.102307 4.816629 7.519210 6.533919 7.408320 3.698972 6.418955 5.219430 6.181752 5.111982 3.494011 6.295972 5.017414 3.115176 2.516485 0.000000 3.057672 4.237207 5.161572 6.796769 6.280785 5.999296 8.112495 5.311077 6.409055 5.586493 4.084140 5.077139 6.222866 5.574452 2.195206 1.104058 7.214358 7.186430 6.194414 8.813135 8.028430 8.696835 5.299338 7.164577 5.368020 6.685938 5.425470 4.899866 6.862800 5.786048 2.569561 3.113776 1.791569 0.000000 3.837438 4.082975 5.728899 7.344955 6.647246 6.626455 8.460875 5.656622 7.303822 6.505152 4.430986 5.458751 7.158003 6.280817 2.176635 1.107474 7.970853 7.531186 6.267585 9.135053 8.155601 9.143527 5.336472 8.175089 6.330318 7.549313 6.562326 4.980782 7.938046 6.482421 2.565816 2.548525 1.790295 1.792095 0.000000 0.6102710 0.3340593 0.2639881 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47363 LenC2= 8856 LenP2D= 28416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1033.51322458056 -1033.37004330581 0.143181274751 -1033.73649639247 -0.366453086658 -1033.72951728007 0.006979112401 -1033.82547949527 -0.095962215195 -1033.88561635689 -0.060136861623 -1033.88707073084 -0.001454373948 -1033.88737241662 -0.000301685789 -1033.88739021081 -0.000017794183 -1033.88739551472 -0.000005303908 -1033.88742419787 -0.000028683153 -1033.88742475707 -0.000000559198 -1033.88742454290 0.000000214166 -1033.88742493471 -0.000000391807 -1033.88742495360 -0.000000018897 -1033.88742495407 -0.000000000465 -1033.88742495418 -0.000000000116 -1033.88742495419 -0.000000000004 -1033.88742495 18 1.030231086673e+03 -4.919813491433e+03 1.608639129436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.65873941e-01 3.54550663e-01 -6.26995493e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008890330 0.009909141 -0.031371248 -0.005577541 -0.020940568 0.072717379 -0.011644907 0.002012527 -0.006561913 0.001767775 0.006637013 -0.005275743 0.005707857 0.003421089 0.006898740 0.001665546 0.009618449 -0.006097113 -0.006703710 0.001985065 0.000820237 0.002676165 0.003607635 0.009086096 -0.001204550 0.000435610 -0.001962232 0.003116431 0.002221921 0.000001811 -0.003807144 0.026840051 -0.043976880 0.003700893 -0.004647352 0.007967741 -0.005062964 -0.005220838 -0.008210762 0.000239389 -0.009788588 -0.000348625 0.009584698 -0.001039321 0.019523219 0.001963389 -0.016585807 -0.001195746 -0.000073349 -0.002768674 0.006364099 -0.001008818 -0.002768707 -0.000702062 0.001460930 0.001342228 -0.009586165 -0.000322294 0.008220534 0.000120605 0.002293892 -0.002138306 0.004909041 -0.003755320 -0.001920522 -0.002183477 0.000517980 -0.000417632 0.000752957 -0.002281846 0.004390084 -0.004664195 -0.000501245 -0.001742360 0.000189974 -0.001182820 0.000206337 0.003499003 0.000126537 -0.000637977 -0.000479314 0.002084737 -0.002456532 0.003368300 -0.002169547 -0.002794354 -0.004231189 0.000205113 -0.005904046 -0.000413273 -0.001508975 -0.000862488 -0.001284211 -0.001599570 0.002287115 -0.007546587 -0.003409453 0.000928449 0.000568638 0.001903165 0.001180021 -0.004191849 0.003909227 -0.002609195 0.003494745 0.072717379 0.010637001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.90080229011 -1033.90082070812 -0.000018418008 -1033.90082072549 -0.000000017365 -1033.90082077302 -0.000000047529 -1033.90082078660 -0.000000013582 -1033.90082079064 -0.000000004045 -1033.90082079077 -0.000000000130 -1033.90082079084 -0.000000000062 -1033.90082079083 0.000000000010 -1033.90082079 9 1.029490916088e+03 -4.883081226352e+03 1.590693137989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.079111 -18.741543 -14.039234 -10.010835 -9.935916 -9.934011 -9.918640 -9.917493 -9.911239 -9.903345 -9.901889 -9.901807 -9.901205 -9.897060 -9.892296 -9.881273 -7.680375 -5.703264 -5.698460 -5.690364 -0.953950 -0.862582 -0.776037 -0.731816 -0.717430 -0.670459 -0.665599 -0.653650 -0.647890 -0.615176 -0.564683 -0.542972 -0.538668 -0.510529 -0.491211 -0.461494 -0.439517 -0.429123 -0.419323 -0.413338 -0.397222 -0.392447 -0.381942 -0.376499 -0.369892 -0.365919 -0.360238 -0.350377 -0.343861 -0.342026 -0.334906 -0.331858 -0.324397 -0.311385 -0.307757 -0.299802 -0.287800 -0.287556 -0.277351 -0.221713 -0.216582 -0.213208 -0.209390 -0.198550 -0.034024 -0.033724 -0.014813 0.005660 0.023926 0.076967 0.081673 0.091173 0.094302 0.097683 0.110111 0.112600 0.115077 0.128324 0.134837 0.135806 0.140295 0.147353 0.157887 0.163928 0.166063 0.170380 0.172206 0.177953 0.183322 0.188073 0.194117 0.200338 0.200823 0.214374 0.218935 0.229504 0.230977 0.235326 0.246215 0.254553 0.261368 0.269005 0.275607 0.280544 0.287317 0.291976 0.300859 0.308117 0.311163 0.318850 0.330448 0.338533 0.355625 0.360629 0.366336 0.371041 0.382211 0.384803 0.396942 0.400445 0.410650 0.416747 0.421718 0.426073 0.435021 0.446342 0.457663 0.461680 0.464734 0.488599 0.497009 0.511505 0.515149 0.525146 0.554481 0.575635 0.593346 0.617383 0.625899 0.634836 0.639656 0.647399 0.654774 0.678511 0.713934 0.730112 0.746469 0.757822 0.772038 0.796961 0.830626 0.858420 0.884998 0.892301 0.917359 0.926641 0.928268 0.944567 0.951138 0.967775 1.003212 1.010305 1.022513 1.043986 1.064993 1.071275 1.077191 1.095287 1.098456 1.104930 1.107117 1.113996 1.125797 1.133696 1.168566 1.181895 1.201127 1.232784 1.278530 1.287793 1.337255 1.361583 1.371073 1.512758 1.520902 1.719486 5.153126 5.160646 5.280098 7.443185 22.322265 22.398867 22.513523 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|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 0.74106 1.22732 0.97816 1.00772 1.07717 0.85400 1.79430 1.80356 1.79707 0.21153 0.21055 0.21137 0.64549 0.75870 0.67771 0.50518 0.79494 0.60052 1.13251 0.85919 0.96941 0.87142 1.22584 1.12018 1.03418 0.41963 0.40071 0.23121 1.15917 0.83113 0.81904 0.67626 0.99196 1.12810 0.96158 0.13586 0.30556 0.06441 1.17432 0.81405 0.72157 0.62597 0.85504 0.86519 0.90337 0.04688 0.06072 0.14030 1.17433 0.81417 0.72960 0.66508 0.80315 0.92637 0.90139 0.04788 0.22294 0.16628 1.17442 0.81397 0.75574 0.40617 0.80653 0.89660 0.87237 0.05703 -0.16424 -0.14190 1.17426 0.81428 0.72434 0.70598 0.88953 0.91652 0.89438 0.18834 0.20752 0.18903 1.17438 0.81399 0.75186 0.56327 0.81207 0.91994 0.88389 0.19992 0.04847 0.22187 1.17439 0.81405 0.75139 0.55184 0.80947 0.92321 0.87944 0.23461 0.11894 0.18709 1.17423 0.81441 0.73323 0.71373 0.97020 0.93928 0.78504 0.21231 0.20580 0.08707 1.17458 0.81424 0.78624 0.37499 0.84017 0.78225 0.85164 0.13524 0.15522 0.08314 1.17442 0.81412 0.75509 0.53156 0.80228 0.92383 0.87740 0.20907 0.04931 0.11357 1.17442 0.81415 0.75507 0.52223 0.80419 0.91634 0.88286 0.20480 0.00417 0.14913 1.17442 0.81417 0.75471 0.53640 0.80015 0.93618 0.86664 0.17158 0.14146 0.05167 1.17438 0.81423 0.72455 0.76217 0.87788 0.86109 0.88660 0.18618 0.11440 0.18913 1.17426 0.81440 0.72732 0.66152 0.92803 0.85039 0.92548 0.22945 0.09678 0.21574 0.51848 0.27228 0.51367 0.26260 0.50895 0.23573 0.51075 0.28008 0.50984 0.26580 0.51013 0.25802 0.51391 0.22505 0.51679 0.25617 0.50880 0.23954 0.51180 0.25961 0.50935 0.23580 0.51620 0.25660 0.51646 0.25996 0.51609 0.25667 0.51056 0.24487 0.50398 0.20490 0.50798 0.23636 0.50937 0.26900 0.50878 0.27938 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 S O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.103642 -0.264289 -0.073079 -0.207395 -0.451193 0.523315 -0.704186 -0.389662 -0.444428 -0.635299 0.002266 -0.250647 -0.227358 -0.247386 -0.590613 -0.623361 0.209245 0.223727 0.255312 0.209169 0.224362 0.231852 0.261046 0.227037 0.251656 0.228582 0.254849 0.227203 0.223580 0.227237 0.244569 0.291113 0.255655 0.221634 0.211845 0.00000 -6.25784248e-01 3.90459566e-01 -6.01493097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5906 0.9924 -1.5288 2.4191 -103.2296 -94.5940 -104.5940 -6.6051 2.3956 -3.1865 -2.4237 6.2119 -3.7881 -6.6051 2.3956 -3.1865 -73.3377 -39.3134 30.1934 -46.5185 -24.8590 7.2493 -52.0722 -11.3801 5.7207 -9.9308 -3532.8415 -1718.9477 -703.7971 -169.5068 84.4465 -61.2455 -6.5780 31.1507 -10.6581 -934.4848 -739.4590 -403.0440 17.8107 24.1504 -20.9739 0 -1033.9008208 3.266E-9 2.141E-5 -1.8019738,4.6183703,-2.8163965,-4.9107523,1.7810579,-2.3690641 C01 [X(C13H19N1O1S1)] -0.6257842 0.3904596 -0.6014931 @ 0.000011617 0.000005701 0.000009391 0.000001620 0.000034493 -0.000109509 0.000057766 -0.000002926 -0.000007890 -0.000026067 0.000023201 0.000013581 -0.000007014 0.000003072 -0.000019147 -0.000012882 -0.000003927 -0.000000664 0.000027151 -0.000007845 -0.000016252 0.000012566 0.000002805 0.000008239 0.000006754 0.000024064 0.000000782 -0.000022776 0.000003320 -0.000005942 -0.000008959 -0.000071857 0.000108953 0.000013265 0.000007142 0.000017974 0.000000856 -0.000020875 -0.000001180 -0.000014202 -0.000009159 -0.000018082 -0.000041888 0.000003670 -0.000010636 0.000037422 0.000047350 0.000010862 0.000003322 -0.000000990 0.000004272 0.000010842 0.000001609 0.000012020 -0.000000697 0.000000271 -0.000000294 -0.000003116 0.000003865 0.000003591 -0.000002329 -0.000001356 0.000002529 -0.000008363 0.000002577 0.000003466 -0.000001459 0.000002504 0.000004888 -0.000004803 0.000000447 0.000000752 -0.000002632 0.000000057 -0.000003807 0.000006394 0.000008814 0.000000086 -0.000003105 -0.000001683 0.000008917 -0.000001754 -0.000002918 0.000001375 -0.000004825 -0.000000498 -0.000001482 -0.000000922 -0.000002692 -0.000001305 -0.000002253 0.000007067 -0.000001804 0.000009684 -0.000004905 -0.000003720 -0.000009005 -0.000013281 0.000000751 -0.000016923 -0.000009557 -0.000004865 -0.000003286 -0.000027559 -0.000005847 218.21019999999993 AuxInfo=1/0/N:16,7,10,15,14,12,13,8,9,5,4,6,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:35SO1NCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s6;s3;s1s2s3;s8;s9;s12s13;s1;s15;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000185211 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.21019999999993 0 1 AuxInfo=1/0/N:16,7,10,15,14,12,13,8,9,5,4,6,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:35SO1NCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s6;s3;s1s2s3;s8;s9;s12s13;s1;s15;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3106.inp" -scrdir="/scratch/" chk=000185211-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 000185211 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000196 0.000042 0.067010 0.022139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.367429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1228.9963250450 206 472 206 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.21019999999993 AuxInfo=1/0/N:16,7,10,15,14,12,13,8,9,5,4,6,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:35SO1NCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s6;s3;s1s2s3;s8;s9;s12s13;s1;s15;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761445 0.000000 2.757890 2.341443 0.000000 5.095978 3.933092 2.549577 0.000000 4.162968 2.822924 1.480723 1.554605 0.000000 4.982747 3.935428 3.061814 1.530763 2.590920 0.000000 6.494746 4.882197 3.876840 1.554598 2.523224 2.540495 0.000000 4.827558 3.348937 3.416414 2.582192 3.079393 1.419348 3.322442 0.000000 5.672976 5.147594 4.049303 2.548042 3.801292 1.418692 3.434347 2.437311 0.000000 3.008957 3.689624 1.472133 3.120932 2.526014 3.657866 4.544592 4.368713 4.210231 0.000000 1.887118 1.263364 1.380557 3.567893 2.462903 3.668314 4.804030 3.485516 4.709262 2.513547 0.000000 5.399523 4.235368 4.569659 3.876443 4.453673 2.460487 4.560478 1.412765 2.813418 5.385220 4.418345 0.000000 6.172884 5.769895 5.065650 3.858116 4.984956 2.466787 4.645636 2.824688 1.413175 5.262006 5.442013 2.441466 0.000000 6.052757 5.389149 5.288074 4.382785 5.253882 2.853316 5.112775 2.454124 2.447495 5.779469 5.322834 1.414231 1.413567 0.000000 1.896154 2.889404 4.132253 6.254498 5.283330 5.921727 7.493726 5.309648 6.718469 4.778129 2.835130 5.612394 6.966404 6.460016 0.000000 2.853885 3.419942 4.768551 6.445603 5.779852 5.754139 7.659167 4.930470 6.393520 5.453551 3.533355 4.847803 6.336471 5.609150 1.533918 0.000000 5.332630 4.688444 2.832215 1.109618 2.171895 2.145220 2.162789 3.443281 2.602135 2.844624 4.063225 4.596790 4.009046 4.829317 6.736882 6.994586 0.000000 4.774925 3.589149 2.115747 2.175565 1.109489 3.521407 2.733443 4.141852 4.619539 2.793487 3.193876 5.531973 5.902079 6.288291 5.993548 6.672437 2.456843 0.000000 4.352612 2.301215 2.089041 2.201704 1.102387 2.912493 2.750096 2.908895 4.290328 3.426015 2.476690 4.270282 5.313608 5.310111 5.090127 5.532901 3.095030 1.784286 0.000000 6.886958 5.318574 4.153868 2.210646 2.744574 3.508610 1.106753 4.319271 4.370165 4.716790 5.191476 5.615336 5.657041 6.187988 7.977329 8.324036 2.517334 2.488202 3.045621 0.000000 6.636570 4.627167 4.181509 2.202651 2.803779 2.814450 1.105586 3.106599 3.900651 5.128903 4.838066 4.305957 4.913163 5.083879 7.371649 7.464860 3.092224 3.148528 2.575407 1.792186 0.000000 7.272056 5.800312 4.727023 2.201889 3.496001 2.778227 1.103904 3.683492 3.248868 5.218357 5.677568 4.702164 4.372076 4.994765 8.300295 8.330953 2.503997 3.732709 3.787380 1.791286 1.784042 0.000000 4.654152 2.618699 3.244313 2.808966 2.808864 2.187247 3.383692 1.095798 3.437495 4.474998 3.094870 2.168111 3.920114 3.438793 4.931660 4.706848 3.827106 3.835730 2.269240 4.245660 2.918846 3.993889 0.000000 6.137640 5.844928 4.355121 2.735509 4.083828 2.177957 3.551467 3.433412 1.098201 4.199898 5.247124 3.911609 2.175582 3.439622 7.400506 7.207918 2.341869 4.697188 4.775830 4.311271 4.272350 3.220550 4.348727 0.000000 2.552404 3.943924 2.128463 4.194314 3.407616 4.651802 5.600100 5.205700 5.172796 1.102697 2.703342 6.126748 6.103332 6.536129 4.418630 5.293408 3.941699 3.582524 4.169590 5.718895 6.127857 6.311180 5.233161 5.182952 0.000000 4.028083 4.416211 2.105518 3.107852 2.605072 4.019087 4.318793 4.934176 4.543773 1.104243 3.355583 6.067313 5.757982 6.428732 5.778177 6.516429 2.593384 2.453517 3.633614 4.259011 5.048754 4.971480 5.027107 4.319319 1.784480 0.000000 3.324396 4.195220 2.146636 3.143753 3.057688 3.315353 4.655291 4.145824 3.519032 1.106545 3.045557 4.970045 4.465182 5.115352 5.065935 5.469900 2.723741 3.520438 3.967292 5.003626 5.303665 5.130765 4.514988 3.446555 1.794131 1.797903 0.000000 5.669020 4.335162 5.179046 4.753679 5.113271 3.448734 5.344941 2.173672 3.909455 6.130251 4.761484 1.096083 3.436461 2.179464 5.508545 4.573755 5.564905 6.197654 4.730940 6.373800 4.909513 5.558635 2.485757 5.007646 6.775010 6.877210 5.805662 0.000000 6.934947 6.791917 5.943883 4.725341 5.921101 3.455642 5.471230 3.920771 2.178103 5.936990 6.375583 3.437594 1.096110 2.180471 7.790663 7.112917 4.684866 6.776792 6.337819 6.436315 5.834221 5.053088 5.016178 2.501392 6.738041 6.385877 5.023223 4.346460 0.000000 6.743013 6.209029 6.278175 5.478538 6.320249 3.949162 6.167300 3.447358 3.442526 6.738437 6.192801 2.182948 2.182142 1.095850 6.969972 5.926330 5.902808 7.367973 6.331282 7.252887 6.087840 5.992139 4.341347 4.346314 7.424693 7.437486 6.026035 2.514814 2.516277 0.000000 2.420847 3.886169 4.955526 7.219547 6.193282 6.940846 8.492218 6.390453 7.678015 5.411326 3.734309 6.662689 7.911979 7.439254 1.102957 2.209224 7.622579 6.811056 6.055585 8.920191 8.409726 9.312403 6.029712 8.302970 4.853278 6.387474 5.724777 6.546433 8.677989 7.897963 0.000000 2.437424 2.359948 4.062620 6.131228 5.011184 5.944290 7.214092 5.247055 6.929547 4.965671 2.699530 5.698903 7.283838 6.730847 1.102193 2.190408 6.733359 5.657827 4.630055 7.633549 6.977782 8.100316 4.656929 7.642106 4.701356 5.863093 5.422430 5.529757 8.199517 7.309024 1.804957 0.000000 3.057486 2.902957 4.311267 5.645377 5.124227 4.845200 6.781526 3.904784 5.528735 5.152999 3.162962 3.785038 5.451649 4.647348 2.178309 1.103423 6.282466 6.102307 4.816628 7.519210 6.533919 7.408320 3.698971 6.418955 5.219430 6.181751 5.111982 3.494010 6.295972 5.017414 3.115176 2.516484 0.000000 3.057672 4.237207 5.161572 6.796769 6.280785 5.999296 8.112494 5.311077 6.409055 5.586493 4.084140 5.077139 6.222866 5.574452 2.195206 1.104059 7.214358 7.186431 6.194414 8.813136 8.028430 8.696835 5.299338 7.164577 5.368020 6.685938 5.425469 4.899866 6.862800 5.786049 2.569561 3.113776 1.791569 0.000000 3.837438 4.082975 5.728899 7.344954 6.647245 6.626454 8.460875 5.656621 7.303822 6.505153 4.430985 5.458751 7.158003 6.280817 2.176636 1.107473 7.970853 7.531186 6.267585 9.135053 8.155601 9.143528 5.336472 8.175089 6.330317 7.549312 6.562325 4.980782 7.938045 6.482420 2.565816 2.548525 1.790295 1.792095 0.000000 C13H19NOS 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 0 218.21019999999993 AuxInfo=1/0/N:16,7,10,15,14,12,13,8,9,5,4,6,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:35SO1NCCC3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s6;s3;s1s2s3;s8;s9;s12s13;s1;s15;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6102711 0.3340592 0.2639880 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= 9591 NPrTT= 47363 LenC2= 8856 LenP2D= 28416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1033.53207263688 -1033.23106690215 0.301005734729 -1033.72342255453 -0.492355652383 -1033.79234633303 -0.068923778493 -1033.86467194901 -0.072325615984 -1033.89724950894 -0.032577559931 -1033.90052149175 -0.003271982805 -1033.90079651919 -0.000275027441 -1033.90081548049 -0.000018961307 -1033.90084001857 -0.000024538071 -1033.90083464952 0.000005369047 -1033.90084089992 -0.000006250398 -1033.90084100685 -0.000000106933 -1033.90084105790 -0.000000051053 -1033.90084106466 -0.000000006761 -1033.90084106491 -0.000000000243 -1033.90084106491 -0.000000000006 -1033.90084106494 -0.000000000023 -1033.90084106 18 1.029490783989e+03 -4.883080926235e+03 1.590692976136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748212. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.51D+02 8.10D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.27D+02 2.92D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 3.58D-01 5.31D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 7.95D-05 8.88D-04. 58 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 1.11D-08 1.02D-05. 3 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 9.40D-13 9.79D-08. 2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 3.73D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 483 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.514 20.162 176.109 -13.380 -2.942 142.851 255.516 41.870 309.261 -39.911 -18.084 311.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2328.800S 2017-10-10T23:34:15.000+02:00 -88.07912 -18.74155 -14.03923 -10.01085 -9.93592 -9.93401 -9.91864 -9.91749 -9.91123 -9.90334 -9.90189 -9.90180 -9.90120 -9.89705 -9.89230 -9.88127 -7.68039 -5.70327 -5.69847 -5.69038 -0.95395 -0.86258 -0.77604 -0.73182 -0.71743 -0.67045 -0.66560 -0.65365 -0.64789 -0.61518 -0.56468 -0.54297 -0.53867 -0.51053 -0.49121 -0.46149 -0.43952 -0.42912 -0.41933 -0.41334 -0.39722 -0.39245 -0.38194 -0.37650 -0.36989 -0.36592 -0.36024 -0.35038 -0.34386 -0.34203 -0.33491 -0.33186 -0.32440 -0.31138 -0.30776 -0.29980 -0.28780 -0.28755 -0.27736 -0.22171 -0.21658 -0.21321 -0.20939 -0.19855 -0.03402 -0.03372 -0.01483 0.00565 0.02392 0.07696 0.08167 0.09118 0.09430 0.09768 0.11011 0.11260 0.11508 0.12831 0.13484 0.13581 0.14030 0.14735 0.15789 0.16393 0.16606 0.17037 0.17220 0.17795 0.18332 0.18807 0.19411 0.20034 0.20082 0.21437 0.21894 0.22950 0.23097 0.23531 0.24622 0.25455 0.26137 0.26900 0.27559 0.28055 0.28731 0.29197 0.30086 0.30813 0.31116 0.31884 0.33045 0.33856 0.35563 0.36063 0.36631 0.37104 0.38221 0.38480 0.39693 0.40045 0.41066 0.41672 0.42170 0.42607 0.43502 0.44634 0.45766 0.46167 0.46473 0.48859 0.49700 0.51149 0.51514 0.52516 0.55446 0.57564 0.59333 0.61739 0.62589 0.63484 0.63964 0.64738 0.65476 0.67848 0.71393 0.73011 0.74648 0.75782 0.77202 0.79698 0.83061 0.85843 0.88500 0.89229 0.91736 0.92665 0.92828 0.94456 0.95114 0.96778 1.00321 1.01029 1.02250 1.04398 1.06499 1.07127 1.07719 1.09527 1.09845 1.10493 1.10711 1.11400 1.12580 1.13369 1.16857 1.18189 1.20113 1.23279 1.27853 1.28779 1.33725 1.36158 1.37106 1.51276 1.52089 1.71946 5.15312 5.16066 5.28008 7.44318 22.32227 22.39885 22.51352 22.52247 22.54532 22.56209 22.59202 22.61983 22.63743 22.66182 22.68205 22.69703 22.78716 31.50578 41.56436 191.69441 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 S O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.103759 -0.264204 -0.072967 -0.207523 -0.451220 0.523313 -0.704157 -0.389707 -0.444330 -0.635309 0.001976 -0.250585 -0.227371 -0.247377 -0.590541 -0.623382 0.209273 0.223727 0.255309 0.209172 0.224360 0.231844 0.261050 0.226987 0.251664 0.228571 0.254845 0.227195 0.223575 0.227231 0.244562 0.291107 0.255680 0.221628 0.211845 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 S O N C C C C C C C C C C C C C 0.103759 -0.264204 -0.072967 0.001750 0.027817 0.523313 -0.038782 -0.128657 -0.217343 0.099771 0.001976 -0.023390 -0.003796 -0.020145 -0.054872 0.065771 0.00000 -6.03011426e-01 -4.20990725e-01 6.04034532e-01 1.67513996e+02 2.01622067e+01 1.76108750e+02 -1.33804216e+01 -2.94157462e+00 1.42851175e+02 -10.1758 -7.3241 -0.0024 -0.0019 -0.0012 1.9872 20.1350 28.3818 41.0915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5315 27.9884 41.0418 58.6564 67.7910 88.8257 103.6169 105.0760 154.6643 177.2788 193.8671 220.1120 237.2067 254.5700 265.3094 281.1566 333.4696 347.8490 383.4385 403.7437 427.5295 450.3008 506.5389 552.4631 562.1935 612.7634 616.9033 621.6734 667.4078 706.3321 735.1262 755.1112 770.2630 850.9037 861.0852 917.7822 927.0425 940.2421 975.4025 982.3253 989.9370 994.9310 1013.3809 1032.8456 1058.1006 1060.6671 1069.5439 1075.4366 1090.1356 1105.5369 1123.0515 1171.8717 1187.6295 1196.2223 1217.5468 1243.4196 1253.8908 1282.7968 1287.0280 1314.1107 1345.5471 1354.2801 1372.6756 1385.5422 1389.0268 1390.5569 1427.6334 1442.6302 1443.3138 1463.2552 1463.8630 1471.5398 1472.6520 1477.2938 1478.9542 1485.8417 1488.2854 1592.8603 1613.2662 1615.8710 2970.1352 2973.5028 2975.3882 2979.7609 2980.4178 3033.1466 3061.5091 3068.9532 3074.2761 3081.1580 3087.2247 3090.2909 3091.3224 3106.2011 3118.4063 3122.7676 3134.4188 3145.3677 3161.3182 4.5049 3.8610 3.7711 2.6176 4.5639 6.2323 1.2412 2.8575 3.7250 2.3662 1.5499 1.2159 2.9443 1.8837 3.1980 2.7212 3.4253 3.6406 2.3731 2.8198 9.2458 3.6761 3.4349 3.1522 3.3555 6.9459 6.3900 7.0912 5.9650 1.6771 3.9245 1.1845 1.8923 1.3829 2.0600 1.3863 1.6892 2.3087 1.4293 1.7360 3.7461 1.4657 2.4256 1.9520 1.4985 1.6098 2.2923 1.9498 1.8743 1.4418 1.9377 1.0622 1.5997 1.2336 2.2343 2.3681 1.2428 1.2336 1.3662 1.4943 1.4662 1.4644 1.9541 2.6986 1.4212 1.2083 1.1100 1.5859 1.4370 1.0802 1.0480 1.0444 1.0725 1.1479 1.0462 1.1080 1.7954 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