Gaussian 09 GINC-KIMIK2073 CBGUSER 000056243 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:17,13,18,19,12,16,10,11,8,14,9,15,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1NNC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s3s7;s5;s9;s10;s9;s8;s2s7;s1s11;s12s15;s11;s14;s1;s3;s10;s12;s13;s13;s13;s16;s4;s4;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32064.inp" -scrdir="/scratch/" chk=000056243.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000056243 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 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 17 17 17 18 18 18 19 19 19 15 19 14 5 8 20 6 27 28 6 9 7 8 14 13 10 12 11 21 15 17 16 22 23 24 25 18 16 26 29 30 31 32 33 34 35 36 37 1.3627 1.4261 1.2505 1.3717 1.3705 1.0112 1.3516 1.016 1.0128 1.379 1.4426 1.4168 1.3774 1.4366 1.4762 1.3949 1.3948 1.395 1.0882 1.3949 1.4933 1.3949 1.0874 1.0952 1.0948 1.0946 1.528 1.3949 1.0867 1.0943 1.0951 1.0956 1.0923 1.0929 1.0946 1.0946 1.0941 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 8 6 6 27 3 3 6 4 4 5 6 6 8 3 3 7 5 5 10 9 9 11 10 10 15 9 9 16 8 8 8 23 23 24 2 2 7 1 1 11 12 12 15 11 11 11 29 29 30 14 14 14 32 32 33 1 1 1 35 35 36 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 8 20 20 27 28 28 6 9 9 5 7 7 8 14 14 7 13 13 10 12 12 11 21 21 15 17 17 16 22 22 23 24 25 24 25 25 7 18 18 11 16 16 15 26 26 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.0162 109.6582 125.1671 125.1748 121.9799 124.0993 113.8686 107.6785 121.5748 130.7466 126.2067 126.3462 107.4471 107.3765 128.1324 124.4911 107.8397 120.9165 131.2438 119.9803 120.0129 120.0068 119.9968 120.0639 119.9391 119.9984 119.2791 120.7225 119.9973 120.9094 119.0933 111.8 110.7518 110.4627 107.5032 107.8212 108.3639 122.7475 116.5232 120.7293 120.7748 119.2284 119.9968 120.0039 119.5867 120.4094 110.2624 111.1666 111.419 109.1477 108.0601 106.6588 109.7581 110.8421 108.8875 111.0025 108.8006 107.4766 110.3227 111.0622 108.2271 109.9713 108.5935 108.5943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 8 8 20 20 5 5 20 20 27 27 28 28 3 3 9 9 3 3 6 6 4 4 5 5 6 6 14 14 6 6 8 8 3 3 3 7 7 7 5 5 12 12 5 5 10 10 9 9 21 21 10 10 17 17 10 10 10 15 15 15 9 9 22 22 2 2 2 7 7 7 1 1 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 14 14 14 14 13 13 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 16 16 16 16 11 16 35 36 37 6 9 6 9 7 13 7 13 5 7 5 7 4 7 4 7 10 12 10 12 8 14 8 14 3 13 3 13 2 18 2 18 23 24 25 23 24 25 11 21 11 21 16 22 16 22 15 17 15 17 1 16 1 16 29 30 31 29 30 31 15 26 15 26 32 33 34 32 33 34 12 26 12 26 89.9977 -90.0831 64.1507 -58.0528 -177.1677 -0.0377 179.9792 179.9639 -0.0192 0.0432 -179.979 -179.9584 0.0194 -0.8052 179.1873 176.4056 -3.6019 -179.9889 0.0175 -0.0079 179.9985 90.0016 -90.021 -89.9772 90.0002 -179.985 -0.0015 0.0086 179.9921 -0.0314 179.994 179.9843 0.0096 149.9498 -29.9955 -30.0692 149.9855 10.6833 130.5475 -109.3874 -169.3448 -49.4806 70.5845 179.9788 0.1185 0.0014 -179.8589 -179.9739 0.0137 0.0034 179.9911 0.0043 179.9767 179.8647 -0.1629 179.9037 -0.0148 -0.0682 -179.9868 100.2637 -138.5462 -19.7229 -79.7641 41.426 160.2493 -0.014 -179.9357 179.9981 0.0764 -89.8221 147.205 29.1783 90.1265 -32.8464 -150.8731 -179.9002 0.0209 0.0197 179.9407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9840 LenP2D= 31637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.25D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00120 0.00183 0.00549 0.00719 0.00988 0.01307 0.01532 0.01576 0.01648 0.01795 0.01883 0.01975 0.02111 0.02156 0.02162 0.02166 0.02175 0.02181 0.02221 0.02355 0.02372 0.02787 0.03384 0.03680 0.03913 0.06980 0.07175 0.07235 0.07305 0.07314 0.07496 0.10074 0.10637 0.14269 0.15253 0.15813 0.15862 0.15893 0.15971 0.15986 0.15992 0.16002 0.16013 0.16016 0.16026 0.16060 0.16077 0.16153 0.16179 0.16283 0.16464 0.20898 0.22343 0.23278 0.23541 0.24353 0.24636 0.24900 0.24944 0.24987 0.25113 0.25330 0.25842 0.27483 0.28327 0.29682 0.33220 0.33888 0.34193 0.34205 0.34217 0.34232 0.34272 0.34305 0.34318 0.34342 0.34419 0.34500 0.34592 0.35050 0.35114 0.35226 0.35396 0.37007 0.38803 0.40268 0.41364 0.42325 0.43178 0.44744 0.45212 0.45413 0.45702 0.46094 0.46476 0.46781 0.47125 0.47289 0.49461 0.50683 0.51388 0.54147 0.61855 0.82338 RFO step: Lambda=-1.58732343D-08. 1 2 3 0.00113573 0.00000163 0.00000000 0.00000109 0.00000007 0.00000007 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 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 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 2.68878 2.78410 2.41474 2.67873 2.59478 1.92656 2.63981 1.92295 1.91705 2.67326 2.76267 2.76407 2.69922 2.77029 2.83269 2.69731 2.69840 2.67341 2.07329 2.68890 2.86720 2.65912 2.07284 2.09068 2.08608 2.08584 2.89694 2.66963 2.06973 2.09371 2.08513 2.08579 2.09131 2.09571 2.08049 2.09375 2.09398 2.08075 1.99840 1.95389 2.15364 2.17041 2.07080 2.09572 2.04868 1.84990 2.12928 2.30325 2.17761 2.22123 1.88373 1.86536 2.27926 2.13845 1.87171 2.13136 2.27994 2.11757 2.11315 2.05222 2.13985 2.07828 2.06231 2.05861 2.11296 2.11093 2.10676 2.09604 2.07967 1.93902 1.93607 1.93696 1.90410 1.90519 1.83959 2.12360 2.07333 2.08624 2.10629 2.06762 2.10707 2.10139 2.11237 2.06942 1.94814 1.93139 1.93787 1.87377 1.87199 1.89818 1.94635 1.93359 1.89526 1.89841 1.90293 1.88614 1.93419 1.94678 1.84693 1.90488 1.91713 1.91326 1.47238 -1.74009 1.04536 -1.08083 3.12278 0.01918 3.12377 3.05496 -0.12364 -0.01644 3.10672 -3.05101 0.07215 -0.17368 2.92565 -2.91761 0.18172 3.09235 -0.01389 -0.00703 -3.11327 2.62571 -0.49125 -0.56374 2.60249 -3.10055 0.05720 0.00455 -3.12088 0.00701 -3.11401 3.13405 0.01303 -3.12522 0.02114 0.03472 -3.10211 -0.01224 2.10893 -2.13540 3.10616 -1.05586 0.98300 3.13737 -0.08538 -0.02802 3.03241 3.12926 -0.05337 0.01140 3.11196 0.01746 3.11979 -3.04368 0.05865 3.07915 0.01005 -0.02323 -3.09233 1.61816 -2.57933 -0.46964 -1.56387 0.52182 2.63151 0.01500 -3.12964 -3.08594 0.05261 -2.18661 1.97937 -0.08944 0.95036 -1.16685 3.04753 -3.09684 0.04773 -0.02616 3.11840 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 0.00005 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00006 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0.00009 -0.00014 0.00004 -0.00021 -0.00013 -0.00015 -0.00007 0.00054 0.00055 0.00056 0.00033 0.00035 0.00036 -0.00007 -0.00005 -0.00001 0.00000 0.00013 0.00011 0.00008 0.00006 -0.00009 -0.00018 -0.00011 -0.00019 0.00008 0.00014 0.00016 0.00023 -0.00015 -0.00006 -0.00016 -0.00024 -0.00014 -0.00024 -0.00003 -0.00009 -0.00001 -0.00007 0.00054 0.00054 0.00053 0.00047 0.00046 0.00045 -0.00003 0.00002 -0.00008 -0.00003 0.00002 0.00005 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00005 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00010 -0.00003 0.00003 -0.00001 0.00001 0.00006 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 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0.00016 0.00024 -0.00037 -0.00030 -0.00011 -0.00014 -0.00002 -0.00005 0.00001 0.00020 0.00004 0.00022 -0.00014 -0.00011 -0.00017 -0.00014 -0.00008 -0.00008 -0.00006 -0.00030 -0.00029 -0.00027 0.00003 -0.00005 -0.00005 -0.00012 0.00007 0.00001 0.00014 0.00009 -0.00014 -0.00043 -0.00007 -0.00035 0.00007 0.00025 0.00036 0.00054 -0.00025 -0.00010 -0.00022 -0.00054 -0.00040 -0.00052 -0.00004 -0.00017 0.00001 -0.00012 0.00072 0.00073 0.00069 0.00069 0.00070 0.00066 -0.00001 0.00011 -0.00016 -0.00004 2.68879 2.78413 2.41476 2.67870 2.59476 1.92656 2.63980 1.92297 1.91706 2.67327 2.76271 2.76408 2.69924 2.77026 2.83269 2.69731 2.69837 2.67340 2.07329 2.68893 2.86722 2.65913 2.07284 2.09069 2.08608 2.08584 2.89696 2.66962 2.06971 2.09370 2.08515 2.08579 2.09132 2.09571 2.08048 2.09374 2.09396 2.08076 1.99856 1.95389 2.15365 2.17043 2.07079 2.09574 2.04861 1.84991 2.12931 2.30320 2.17755 2.22130 1.88372 1.86536 2.27922 2.13850 1.87170 2.13138 2.27992 2.11753 2.11320 2.05221 2.13987 2.07823 2.06233 2.05859 2.11285 2.11105 2.10676 2.09607 2.07963 1.93903 1.93610 1.93693 1.90409 1.90519 1.83961 2.12363 2.07329 2.08626 2.10658 2.06734 2.10705 2.10141 2.11241 2.06936 1.94822 1.93139 1.93781 1.87383 1.87196 1.89812 1.94635 1.93360 1.89523 1.89839 1.90292 1.88619 1.93414 1.94689 1.84688 1.90491 1.91713 1.91321 1.46962 -1.74302 1.04522 -1.08106 3.12258 0.01917 3.12334 3.05539 -0.12363 -0.01644 3.10655 -3.05145 0.07154 -0.17483 2.92460 -2.91858 0.18085 3.09246 -0.01387 -0.00644 -3.11278 2.62587 -0.49101 -0.56411 2.60219 -3.10066 0.05706 0.00453 -3.12093 0.00703 -3.11381 3.13409 0.01325 -3.12535 0.02103 0.03455 -3.10225 -0.01232 2.10885 -2.13546 3.10586 -1.05615 0.98273 3.13740 -0.08542 -0.02807 3.03229 3.12932 -0.05336 0.01154 3.11205 0.01731 3.11936 -3.04375 0.05829 3.07922 0.01030 -0.02286 -3.09179 1.61792 -2.57944 -0.46986 -1.56441 0.52142 2.63099 0.01496 -3.12980 -3.08593 0.05249 -2.18588 1.98010 -0.08875 0.95106 -1.16615 3.04819 -3.09685 0.04784 -0.02632 3.11836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.007772 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.077019e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 17 17 17 18 18 18 19 19 19 15 19 14 5 8 20 6 27 28 6 9 7 8 14 13 10 12 11 21 15 17 16 22 23 24 25 18 16 26 29 30 31 32 33 34 35 36 37 1.4228 1.4733 1.2778 1.4175 1.3731 1.0195 1.3969 1.0176 1.0145 1.4146 1.4619 1.4627 1.4284 1.466 1.499 1.4274 1.4279 1.4147 1.0971 1.4229 1.5173 1.4071 1.0969 1.1063 1.1039 1.1038 1.533 1.4127 1.0953 1.1079 1.1034 1.1038 1.1067 1.109 1.1009 1.108 1.1081 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 8 6 6 27 3 3 6 4 4 5 6 6 8 3 3 7 5 5 10 9 9 11 10 10 15 9 9 16 8 8 8 23 23 24 2 2 7 1 1 11 12 12 15 11 11 11 29 29 30 14 14 14 32 32 33 1 1 1 35 35 36 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 8 20 20 27 28 28 6 9 9 5 7 7 8 14 14 7 13 13 10 12 12 11 21 21 15 17 17 16 22 22 23 24 25 24 25 25 7 18 18 11 16 16 15 26 26 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 114.5002 111.9494 123.3943 124.3552 118.6482 120.076 117.3806 105.9916 121.9989 131.9664 124.7676 127.2672 107.9301 106.8772 130.5922 122.5242 107.241 122.1178 130.6309 121.3278 121.0744 117.5835 122.6041 119.0766 118.1618 117.9495 121.0639 120.9477 120.7085 120.0941 119.1563 111.0977 110.9289 110.9797 109.097 109.1596 105.4005 121.6731 118.7933 119.533 120.6813 118.4657 120.7263 120.4008 121.0299 118.5691 111.62 110.6603 111.0319 107.359 107.2573 108.7578 111.5176 110.7863 108.5906 108.7708 109.0299 108.068 110.821 111.5425 105.8215 109.1413 109.8432 109.6217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 15 8 8 20 20 5 5 20 20 27 27 28 28 3 3 9 9 3 3 6 6 4 4 5 5 6 6 14 14 6 6 8 8 3 3 3 7 7 7 5 5 12 12 5 5 10 10 9 9 21 21 10 10 17 17 10 10 10 15 15 15 9 9 22 22 2 2 2 7 7 7 1 1 11 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 19 19 19 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 14 14 14 14 13 13 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 16 16 16 11 16 35 36 37 6 9 6 9 7 13 7 13 5 7 5 7 4 7 4 7 10 12 10 12 8 14 8 14 3 13 3 13 2 18 2 18 23 24 25 23 24 25 11 21 11 21 16 22 16 22 15 17 15 17 1 16 1 16 29 30 31 29 30 31 15 26 15 26 32 33 34 32 33 34 12 26 12 84.3614 -99.7 59.8949 -61.9269 178.9222 1.0992 178.9787 175.0364 -7.0841 -0.9417 178.0022 -174.8099 4.1339 -9.9512 167.6271 -167.1667 10.4116 177.1787 -0.7958 -0.4026 -178.3771 150.4421 -28.1464 -32.2998 149.1117 -177.6484 3.2775 0.2609 -178.8133 0.4018 -178.4195 179.568 0.7467 -179.0618 1.2111 1.989 -177.7381 -0.701 120.8326 -122.3493 177.9698 -60.4966 56.3215 179.7582 -4.8918 -1.6057 173.7443 179.2931 -3.0579 0.6534 178.3023 1.0004 178.7507 -174.3901 3.3603 176.4222 0.5758 -1.3309 -177.1773 92.7139 -147.7848 -26.9084 -89.6032 29.898 150.7744 0.8594 -179.315 -176.8113 3.0143 -125.2832 113.4093 -5.1245 54.4517 -66.8557 174.6105 -177.4357 2.7345 -1.499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:17,13,18,19,12,16,10,11,8,14,9,15,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1NNC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s3s7;s5;s9;s10;s9;s8;s2s7;s1s11;s12s15;s11;s14;s1;s3;s10;s12;s13;s13;s13;s16;s4;s4;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.125940 0.000000 6.420270 4.242183 0.000000 6.625327 4.271206 3.532234 0.000000 5.594909 4.576351 1.371709 2.435255 0.000000 6.578635 3.647490 2.220865 1.351568 1.379042 0.000000 7.811316 2.360295 2.220824 2.470551 2.253999 1.416750 0.000000 7.705085 2.949213 1.370492 3.561945 2.241578 2.251656 1.377388 0.000000 4.152341 5.998786 2.456594 3.119006 1.442577 2.565107 3.675967 3.612036 0.000000 3.666173 6.703109 3.315553 3.809522 2.457178 3.433698 4.531847 4.458174 1.394877 0.000000 2.397427 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4.092795 5.276464 10.074421 9.873589 11.377419 0.000000 2.144138 10.989049 7.612810 6.893971 6.509226 7.228756 8.620060 8.782990 5.138535 4.333330 3.080888 4.921980 10.111587 9.859153 2.754012 3.870246 2.906665 9.982369 1.108089 7.673121 4.981163 5.829732 10.096259 10.660114 10.811920 4.200218 5.952035 7.669794 2.519359 2.781824 3.982022 9.602223 9.595795 11.069388 1.805710 0.000000 2.065798 12.193479 8.466072 8.363911 7.558820 8.492031 9.805775 9.745808 6.112727 5.508738 4.177555 5.539014 10.951086 11.138614 3.335802 4.215519 4.141082 11.428955 1.101088 8.317535 6.296998 6.312691 10.763322 11.542454 11.682752 4.117720 7.485232 9.211975 4.071523 3.601835 5.203768 11.076737 11.102374 12.527603 1.807820 1.805463 0.000000 0.9498807 0.1623474 0.1434393 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9760 LenP2D= 31272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.15D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.838109974751 -840.970675357713 -0.132565382962 -841.078268424944 -0.107593067231 -838.015641278377 3.062627146567 -840.833646487799 -2.818005209423 -841.195542951288 -0.361896463489 -841.216744910106 -0.021201958818 -841.219484306323 -0.002739396217 -841.220504890469 -0.001020584145 -841.220584201917 -0.000079311449 -841.220589508092 -0.000005306174 -841.220563476390 0.000026031702 -841.220563614735 -0.000000138345 -841.220563701603 -0.000000086868 -841.220563833624 -0.000000132021 -841.220563852958 -0.000000019334 -841.220563853349 -0.000000000391 -841.220563853397 -0.000000000048 -841.220563853392 0.000000000005 -841.220563853 19 8.386416992778e+02 -4.725905754711e+03 1.663907686654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82919054e+00 7.66212335e-01 2.57193800e-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 36 37 8 8 7 7 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 0.032637254 -0.024120452 0.003870136 -0.027554780 -0.024369784 -0.009945161 -0.017371742 -0.016331996 0.003377707 0.014726921 0.050424185 -0.009120594 0.012189039 0.008687327 -0.001660640 0.003989629 -0.004514933 0.006108512 -0.013359843 0.014768115 -0.000998863 0.001831070 -0.038114643 0.002560764 -0.005084512 0.002981880 -0.001338442 0.003136999 -0.000770943 -0.001306692 0.002348398 -0.005728277 -0.020893720 0.005801353 0.002015204 0.013102969 -0.006170435 -0.005305077 0.000062399 -0.003449979 0.021206816 0.002478384 -0.020460561 0.005377568 0.008230493 -0.000491072 0.002271772 0.012895208 0.004596797 -0.005693018 -0.005555547 0.004522258 -0.004121821 0.008711911 0.008159086 0.011509638 -0.001174434 0.002926768 -0.004961775 0.001903272 -0.002747071 -0.000948372 -0.003725114 -0.005382300 0.000410260 0.002738806 0.004314131 -0.005364130 0.002760701 -0.007182483 0.000427406 0.001093150 -0.006687858 -0.001529146 -0.003808310 0.005637744 0.000486061 0.004054085 0.002656732 -0.005245731 0.000928679 -0.004331028 -0.004267904 0.000760259 0.005476264 0.004983014 -0.005576986 0.007302853 0.000340864 0.001039595 -0.004128813 -0.000146016 -0.004101189 0.000793519 0.008182364 -0.005854684 0.006909012 0.005923242 0.003517214 -0.005417101 -0.000231857 -0.003039103 -0.002701934 0.008457891 0.005095305 -0.002228125 0.006231568 -0.007812206 0.004793809 -0.002919299 0.000622136 0.050424185 0.010435402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.254089098216 -841.254095647691 -0.000006549475 -841.254095572027 0.000000075664 -841.254095695815 -0.000000123788 -841.254095707159 -0.000000011344 -841.254095712551 -0.000000005392 -841.254095712732 -0.000000000181 -841.254095712765 -0.000000000033 -841.254095712731 0.000000000034 -841.254095713 9 8.370950273972e+02 -4.675003447699e+03 1.639225945311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773523 -18.725665 -14.049198 -14.007871 -9.972780 -9.952027 -9.946239 -9.945937 -9.944155 -9.926069 -9.923554 -9.919355 -9.908150 -9.907353 -9.905069 -9.898573 -9.895177 -9.894201 -9.893460 -0.947530 -0.919932 -0.905347 -0.833670 -0.781183 -0.719089 -0.707406 -0.697652 -0.677048 -0.666893 -0.637421 -0.622009 -0.601750 -0.567925 -0.549609 -0.541350 -0.523124 -0.494838 -0.466886 -0.454857 -0.452688 -0.436688 -0.419963 -0.403526 -0.399200 -0.398612 -0.393206 -0.389450 -0.385703 -0.379864 -0.372789 -0.366294 -0.361061 -0.354885 -0.349721 -0.345486 -0.331494 -0.329617 -0.319313 -0.313213 -0.306663 -0.298925 -0.287197 -0.283714 -0.230524 -0.222458 -0.217439 -0.193934 -0.181172 -0.153776 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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 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 36 H 1S 2S 37 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|36 H 1S|2S|37 H 1S|2S 1.13233 0.85943 0.94064 0.91292 0.98810 1.11105 1.32778 0.21590 0.33931 0.46478 1.13253 0.85919 0.97167 0.87624 1.12944 1.17988 1.05858 0.29146 0.38461 0.37549 1.15917 0.83108 0.82979 0.74614 0.99250 1.02514 1.09595 0.15139 0.24875 0.39216 1.15904 0.83136 0.81119 0.77083 0.98680 0.98555 1.18018 0.19685 0.24102 0.50883 1.17416 0.81402 0.73809 0.35382 0.89960 0.84093 0.89144 -0.10853 0.04795 0.21517 1.17432 0.81392 0.74978 0.40844 0.92205 0.83776 0.82215 -0.01957 0.05755 0.14413 1.17422 0.81396 0.73565 0.47636 0.88576 0.88327 0.88081 -0.11695 0.03793 0.18611 1.17439 0.81401 0.76126 0.32211 0.81680 0.90139 0.83161 -0.04312 0.02654 0.12228 1.17433 0.81386 0.75048 0.43918 0.90544 0.81489 0.89052 -0.09331 0.14740 -0.23536 1.17434 0.81392 0.74316 0.59907 0.91506 0.81746 0.89267 0.13765 0.26955 0.22696 1.17440 0.81389 0.75334 0.40992 0.91826 0.79387 0.86746 -0.14708 0.15212 -0.06005 1.17435 0.81404 0.74584 0.55587 0.91592 0.81810 0.88681 0.10723 0.25393 0.15264 1.17417 0.81433 0.72504 0.70075 0.91835 0.89504 0.92788 0.17617 0.19166 0.23472 1.17461 0.81379 0.78447 0.35855 0.88147 0.83678 0.74497 0.06976 0.10208 0.14389 1.17443 0.81391 0.76287 0.37684 0.75338 0.86064 0.91932 -0.01121 0.14804 0.06076 1.17438 0.81402 0.75068 0.54975 0.92656 0.80596 0.88558 0.06156 0.22111 0.16536 1.17418 0.81432 0.72159 0.73618 0.93267 0.91621 0.88609 0.24173 0.21616 0.19108 1.17422 0.81423 0.72655 0.72374 0.94504 0.88252 0.90275 0.28040 0.17227 0.18966 1.17439 0.81432 0.74714 0.68548 0.90237 0.78710 0.93373 0.18099 0.11109 0.18197 0.49344 0.19193 0.51656 0.23216 0.51737 0.25965 0.51092 0.29787 0.50325 0.23412 0.50316 0.23382 0.51251 0.24227 0.49446 0.18632 0.49706 0.17611 0.50828 0.26818 0.50640 0.23681 0.51055 0.25994 0.50618 0.25521 0.50700 0.27289 0.50550 0.23171 0.51268 0.26873 0.51414 0.26951 0.51382 0.25218 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 O O N N 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 -0.292232 -0.259083 -0.472066 -0.671650 0.133344 0.089471 0.042874 0.272730 0.392580 -0.589829 0.323884 -0.424726 -0.758112 0.089632 0.141004 -0.354958 -0.830200 -0.811380 -0.518591 0.314637 0.251281 0.222980 0.191212 0.262631 0.263021 0.245218 0.319219 0.326823 0.223537 0.256784 0.229507 0.238616 0.220105 0.262791 0.218587 0.216355 0.234005 0.00000 1.40302506e+00 8.45690981e-01 1.52566863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5661 2.1495 0.3878 4.1819 -133.9316 -100.0517 -107.5681 7.5616 4.6549 -10.1966 -20.0811 13.7988 6.2824 7.5616 4.6549 -10.1966 213.8257 9.7882 1.1939 -31.6013 68.5005 -2.7126 5.2864 -6.0554 4.4566 8.4099 -8693.8099 -872.6627 -785.1503 222.1669 338.3116 -3.8869 239.5712 122.6651 265.7254 -1401.6848 -1395.7512 -270.1021 38.0372 44.2971 -1.5560 0 -841.2540957 3.549E-9 1.141E-5 -14.9298347,10.2590364,4.6707983,5.6218664,3.4607909,-7.5809267 C01 [X(C15H18N2O2)] 1.4030251 0.845691 0.1525669 @ 0.000006664 -0.000027875 0.000021101 0.000002922 0.000002162 -0.000003259 0.000021762 0.000010739 0.000005106 -0.000002379 -0.000022744 0.000024904 -0.000036539 -0.000028926 -0.000016798 0.000020947 0.000035513 -0.000022574 -0.000015203 -0.000027463 0.000014033 -0.000002986 0.000019568 0.000002876 0.000028225 0.000008761 0.000010249 -0.000006087 -0.000002843 0.000000678 0.000000581 0.000013977 0.000001444 -0.000014633 -0.000000367 -0.000010603 -0.000004865 0.000000783 -0.000008608 -0.000004427 0.000000445 0.000016864 -0.000018780 0.000009452 -0.000005638 0.000018095 -0.000014569 -0.000008214 -0.000009479 -0.000003994 -0.000006823 -0.000013790 0.000006502 -0.000007623 0.000007264 0.000025138 -0.000005734 -0.000002264 -0.000006481 -0.000007921 -0.000001342 0.000002832 0.000000350 0.000001450 -0.000003900 -0.000002267 0.000001857 -0.000006218 -0.000004127 0.000000990 -0.000005625 -0.000001482 0.000000563 -0.000001465 -0.000003961 -0.000000307 -0.000002616 -0.000004088 -0.000000707 0.000008126 0.000006666 0.000005080 0.000000595 -0.000008296 0.000003300 0.000004723 0.000001853 0.000001705 0.000001658 -0.000001227 -0.000002732 0.000010216 0.000003649 0.000002188 0.000003563 0.000004342 0.000005691 0.000001434 0.000009319 0.000003063 0.000000715 0.000008029 -0.000000678 -0.000006346 -0.000001910 0.000004250 -0.000002531 0.000002422 0.000000604 -0.000002941 -0.000002733 240.17269999999985 AuxInfo=1/0/N:17,13,18,19,12,16,10,11,8,14,9,15,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1NNC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s3s7;s5;s9;s10;s9;s8;s2s7;s1s11;s12s15;s11;s14;s1;s3;s10;s12;s13;s13;s13;s16;s4;s4;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000056243 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:17,13,18,19,12,16,10,11,8,14,9,15,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1NNC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s3s7;s5;s9;s10;s9;s8;s2s7;s1s11;s12s15;s11;s14;s1;s3;s10;s12;s13;s13;s13;s16;s4;s4;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28449.inp" -scrdir="/scratch/" chk=000056243-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 000056243 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 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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| 0.000180 0.000036 0.049343 0.011467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.714530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.4283655320 226 528 226 69 69 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 37 37 37 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 0 240.17269999999985 AuxInfo=1/0/N:17,13,18,19,12,16,10,11,8,14,9,15,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1NNC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s3s7;s5;s9;s10;s9;s8;s2s7;s1s11;s12s15;s11;s14;s1;s3;s10;s12;s13;s13;s13;s16;s4;s4;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.422522 0.000000 6.584137 4.236721 0.000000 6.825662 4.529110 3.614750 0.000000 5.734437 4.694778 1.417521 2.491257 0.000000 6.773120 3.790976 2.261732 1.396927 1.414630 0.000000 8.032839 2.397728 2.255713 2.562295 2.326931 1.462680 0.000000 7.888446 2.907514 1.373096 3.681949 2.312971 2.322235 1.428368 0.000000 4.272728 6.152655 2.518514 3.189405 1.461942 2.627607 3.771259 3.692703 0.000000 3.744175 6.951132 3.770276 3.216810 2.518832 3.216767 4.574535 4.799367 1.427355 0.000000 2.472902 8.357163 4.972375 4.504291 3.828498 4.612439 5.972171 6.111761 2.492959 1.414706 0.000000 3.731926 7.046303 3.008549 4.509990 2.516197 3.834136 4.763179 4.339075 1.427932 2.442097 2.851997 0.000000 9.068650 2.918166 2.514155 5.125387 3.737158 3.800090 2.660027 1.498995 5.019586 6.196379 7.458427 5.433566 0.000000 9.411113 1.277824 3.656820 3.263050 3.765744 2.660621 1.465972 2.537904 5.182873 5.850608 7.258135 6.213439 3.194232 0.000000 1.422839 8.999896 5.205619 5.495332 4.313245 5.363055 6.610502 6.488471 2.851316 2.431665 1.422903 2.446983 7.707486 7.993195 0.000000 2.436459 8.423958 4.394705 5.499680 3.804931 5.050626 6.103727 5.735351 2.463987 2.808021 2.464654 1.407145 6.813512 7.543358 1.412708 0.000000 2.930357 9.339146 6.294980 5.196216 5.070287 5.607363 7.015158 7.333687 3.880859 2.553153 1.517257 4.368774 8.719674 8.175307 2.558747 3.857469 0.000000 9.824575 2.422793 4.831649 3.100266 4.543858 3.181285 2.591271 3.921412 5.801463 6.159117 7.524109 6.991285 4.722900 1.532997 8.445149 8.215056 8.213598 0.000000 1.473283 11.133292 7.480766 7.299496 6.530294 7.431203 8.750867 8.733233 5.101402 4.521337 3.254108 4.593763 9.971185 10.070973 2.435906 3.351020 3.427545 10.355347 0.000000 6.406539 5.023400 1.019494 4.549133 2.153961 3.238721 3.237530 2.122429 2.783523 4.102526 5.119366 2.822806 2.779529 4.586851 5.110301 4.129058 6.513512 5.824706 7.396582 0.000000 4.624516 6.628512 4.055867 2.676263 2.737650 2.979448 4.355295 4.843469 2.182462 1.097138 2.161063 3.436189 6.280255 5.466301 3.419411 3.901901 2.736468 5.571594 5.338248 4.567172 0.000000 4.600354 6.816858 2.740603 4.975016 2.749899 4.075728 4.711319 4.028846 2.193838 3.444567 3.948215 1.096898 4.906917 6.142178 3.433617 2.164996 5.465224 7.099724 5.408369 2.335570 4.355987 0.000000 8.867325 4.020362 2.630541 5.820838 4.023731 4.436684 3.531411 2.159834 5.095787 6.359893 7.505529 5.244389 1.106339 4.260940 7.572605 6.557805 8.839596 5.778000 9.836813 2.464398 6.596954 4.584655 0.000000 9.742069 2.713032 3.244478 5.499676 4.369091 4.265784 3.018144 2.155869 5.675787 6.884748 8.153853 6.043038 1.103905 3.232315 8.375382 7.434657 9.434936 4.727851 10.537631 3.564562 6.976831 5.434915 1.800480 0.000000 9.745816 2.691579 3.253266 5.484804 4.356148 4.243180 2.995828 2.156411 5.674458 6.717939 8.016624 6.226831 1.103781 3.192278 8.382773 7.586983 9.180296 4.665548 10.712031 3.548572 6.658078 5.801201 1.801080 1.756161 0.000000 2.631086 9.188576 5.075406 6.514135 4.696978 5.989335 6.938518 6.423453 3.462282 3.902929 3.444996 2.183700 7.357409 8.385838 2.162219 1.095253 4.719266 9.142336 3.432519 4.644949 4.996118 2.506706 6.968518 7.936671 8.184183 0.000000 6.057583 5.519195 4.036852 1.017581 2.710660 2.085638 3.443649 4.389437 2.912997 2.621764 3.750533 4.194911 5.876043 4.261939 4.795849 4.978703 4.353890 4.067172 6.426402 4.861928 2.121744 4.826104 6.459206 6.279847 6.316475 6.013350 0.000000 7.758334 4.299547 4.345475 1.014459 3.386068 2.097836 2.811644 4.134916 4.186785 4.195254 5.434593 5.473509 5.467510 3.036888 6.453726 6.472366 6.008019 2.439407 8.145331 5.330725 3.579853 5.874173 6.291983 5.701042 5.741334 7.471970 1.736117 0.000000 3.334997 9.685031 6.859264 5.321650 5.551144 5.935212 7.388781 7.838084 4.411798 3.114331 2.183656 4.905373 9.275255 8.473702 3.097333 4.382005 1.107941 8.367653 3.347220 7.162197 3.228017 5.977138 9.464978 9.900234 9.779807 5.201088 4.374071 6.027567 0.000000 2.564153 10.273038 7.014836 6.250562 5.893206 6.563134 7.935202 8.132392 4.614602 3.406301 2.168163 4.859417 9.458653 9.142909 2.707636 4.087787 1.103402 9.248592 3.143099 7.102716 3.703980 5.934857 9.479249 10.220294 9.918370 4.771984 5.433034 7.086515 1.781717 0.000000 3.932968 9.028313 6.313140 4.935996 5.075911 5.432585 6.799528 7.226148 4.107085 2.700123 2.173104 4.865683 8.613152 7.858081 3.426596 4.596089 1.103752 7.801376 4.527373 6.618791 2.456308 5.947110 8.812941 9.371623 8.950588 5.535226 4.186210 5.688982 1.780836 1.794166 0.000000 9.460638 3.189159 4.954813 2.775844 4.468459 3.104635 2.871173 4.230170 5.601125 5.733515 7.067718 6.908034 5.180661 2.195298 8.116598 8.047051 7.604423 1.106674 10.030504 5.942039 4.995417 7.169642 6.175778 5.394623 5.047616 9.038352 3.692824 2.149445 7.785842 8.628904 7.078186 0.000000 9.632324 3.116652 5.063112 2.908133 4.615474 3.244889 2.946261 4.300568 5.757513 6.087171 7.389204 6.901230 5.220720 2.187839 8.280589 8.071419 8.071250 1.109002 10.014749 6.072686 5.561417 7.024807 6.237285 5.110521 5.364711 8.982909 3.750071 2.086465 8.090980 9.141199 7.756723 1.801239 0.000000 10.921742 2.502481 5.739428 4.186000 5.584293 4.252033 3.487170 4.687257 6.877853 7.244930 8.611469 8.048125 5.230380 2.153668 9.541012 9.293635 9.267685 1.100948 11.454050 6.700961 6.628454 8.105796 6.326393 5.113686 5.017128 10.207857 5.137424 3.463958 9.414026 10.301734 8.811673 1.797598 1.788664 0.000000 2.135083 10.962670 7.317875 7.306253 6.447580 7.366801 8.623812 8.555232 5.080865 4.760701 3.700241 4.401485 9.747134 9.942516 2.727878 3.219790 4.181675 10.283701 1.107965 7.216008 5.662886 5.059770 9.593060 10.221047 10.570470 3.126942 6.466693 8.128416 4.032267 4.092795 5.276464 10.074420 9.873589 11.377419 0.000000 2.144137 10.989049 7.612810 6.893971 6.509226 7.228756 8.620059 8.782990 5.138535 4.333330 3.080888 4.921980 10.111587 9.859153 2.754011 3.870246 2.906665 9.982370 1.108089 7.673120 4.981163 5.829732 10.096259 10.660115 10.811920 4.200218 5.952035 7.669794 2.519359 2.781823 3.982022 9.602223 9.595796 11.069388 1.805710 0.000000 2.065798 12.193480 8.466073 8.363911 7.558820 8.492031 9.805775 9.745808 6.112728 5.508739 4.177555 5.539014 10.951086 11.138615 3.335803 4.215519 4.141083 11.428956 1.101088 8.317535 6.296998 6.312691 10.763322 11.542455 11.682752 4.117720 7.485232 9.211975 4.071523 3.601835 5.203769 11.076737 11.102375 12.527603 1.807820 1.805463 0.000000 C15H18N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:17,13,18,19,12,16,10,11,8,14,9,15,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37OO1NNC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s3s7;s5;s9;s10;s9;s8;s2s7;s1s11;s12s15;s11;s14;s1;s3;s10;s12;s13;s13;s13;s16;s4;s4;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9498806 0.1623474 0.1434393 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= 11325 NPrTT= 57744 LenC2= 9760 LenP2D= 31272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.15D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.901023470164 -840.897017469725 0.004006000440 -841.091754605547 -0.194737135823 -838.551873813696 2.539880791851 -840.960333781366 -2.408459967670 -841.227661011642 -0.267327230276 -841.249518218340 -0.021857206698 -841.253152099454 -0.003633881114 -841.254023968117 -0.000871868663 -841.254081490619 -0.000057522502 -841.254084168195 -0.000002677577 -841.254083325073 0.000000843123 -841.254083341518 -0.000000016445 -841.254083514326 -0.000000172808 -841.254083636919 -0.000000122593 -841.254083656424 -0.000000019505 -841.254083656973 -0.000000000549 -841.254083657068 -0.000000000095 -841.254083657048 0.000000000020 -841.254083657 19 8.370951266961e+02 -4.675003650984e+03 1.639226075099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859109. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 8.63D+02 2.05D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.11D+02 2.39D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 4.77D-01 4.62D-02. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 2.34D-04 1.46D-03. 72 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.58D-08 1.96D-05. 6 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.69D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 9.65D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 524 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.633 1.074 189.346 1.532 -3.863 103.521 588.776 -4.664 375.166 -3.768 -12.428 169.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2589.500S 2017-05-24T16:46:03.000+02:00 -18.77353 -18.72566 -14.04920 -14.00787 -9.97278 -9.95203 -9.94624 -9.94593 -9.94416 -9.92606 -9.92355 -9.91936 -9.90815 -9.90735 -9.90507 -9.89857 -9.89517 -9.89420 -9.89347 -0.94753 -0.91993 -0.90534 -0.83367 -0.78118 -0.71909 -0.70740 -0.69765 -0.67705 -0.66690 -0.63742 -0.62201 -0.60175 -0.56792 -0.54961 -0.54135 -0.52312 -0.49484 -0.46689 -0.45486 -0.45269 -0.43669 -0.41996 -0.40353 -0.39920 -0.39861 -0.39321 -0.38945 -0.38570 -0.37986 -0.37279 -0.36629 -0.36106 -0.35488 -0.34972 -0.34548 -0.33149 -0.32962 -0.31931 -0.31321 -0.30666 -0.29892 -0.28720 -0.28371 -0.23052 -0.22246 -0.21744 -0.19393 -0.18117 -0.15377 -0.05745 -0.04624 -0.04175 0.02429 0.04546 0.04963 0.06089 0.07225 0.08358 0.08781 0.09308 0.10534 0.11054 0.12167 0.12499 0.13428 0.13715 0.14330 0.14819 0.15286 0.15954 0.16406 0.16561 0.17466 0.17573 0.17934 0.18432 0.18748 0.19258 0.19822 0.20307 0.20751 0.21971 0.22522 0.23088 0.24202 0.24660 0.25045 0.25580 0.26181 0.26471 0.27112 0.28093 0.29146 0.29584 0.30041 0.31010 0.31395 0.32217 0.32527 0.33262 0.34331 0.35249 0.35736 0.36040 0.36716 0.37489 0.38158 0.38710 0.39028 0.39394 0.39928 0.40397 0.41057 0.41822 0.43194 0.44012 0.44354 0.45410 0.46674 0.46990 0.49063 0.50165 0.51008 0.51346 0.52805 0.53658 0.54359 0.55575 0.56226 0.56832 0.58118 0.61359 0.62003 0.62409 0.64300 0.66303 0.66707 0.68794 0.72749 0.74477 0.76659 0.78019 0.78736 0.81938 0.83562 0.84722 0.85084 0.86208 0.86932 0.88428 0.89487 0.90630 0.92106 0.92623 0.95373 0.96295 0.98775 1.00623 1.02263 1.04447 1.05753 1.06052 1.07855 1.08420 1.09096 1.09289 1.09504 1.10921 1.11533 1.12538 1.13214 1.15515 1.16078 1.16436 1.17422 1.18710 1.22688 1.25353 1.29127 1.30884 1.32760 1.35514 1.43225 1.46632 1.48487 1.69969 1.73157 22.30092 22.44770 22.51658 22.53322 22.57319 22.57816 22.61834 22.62575 22.63448 22.64925 22.67173 22.72092 22.73472 22.77267 22.80598 31.49606 31.51004 41.55959 41.57356 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 O O N N 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 -0.292215 -0.259092 -0.472121 -0.671612 0.133612 0.089310 0.042889 0.272684 0.392635 -0.589958 0.323840 -0.424733 -0.758074 0.089692 0.141001 -0.354932 -0.830136 -0.811455 -0.518630 0.314652 0.251272 0.222972 0.191196 0.262595 0.263005 0.245206 0.319199 0.326820 0.223530 0.256794 0.229492 0.238639 0.220132 0.262814 0.218593 0.216366 0.234018 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 O O N N C C C C C C C C C C C C C C C -0.292215 -0.259092 -0.157469 -0.025594 0.133612 0.089310 0.042889 0.272684 0.392635 -0.338687 0.323840 -0.201760 -0.041278 0.089692 0.141001 -0.109727 -0.120320 -0.089869 0.150347 0.00000 1.40126512e+00 5.03496968e-01 7.00222541e-01 3.32633033e+02 1.07423433e+00 1.89345595e+02 1.53240567e+00 -3.86273371e+00 1.03520545e+02 -5.8284 -1.7442 0.0002 0.0003 0.0005 2.8334 37.2062 40.1723 55.8226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1304 40.1245 55.7969 65.5416 66.7130 103.9121 110.7072 125.2948 136.4501 153.8960 193.3301 202.1136 206.2215 220.6264 238.5579 253.7893 273.8130 291.2076 311.2441 334.5565 346.5697 365.1933 412.7104 413.7626 423.9264 449.9823 476.2907 543.2828 554.5176 562.9239 582.3772 598.0588 608.7572 621.1407 662.6951 680.0087 714.8154 723.7626 747.9592 774.4565 830.2425 886.2152 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