Gaussian 09 GINC-KIMIK2032 CBGUSER 000290117 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.14789999999994 0 1 AuxInfo=1/0/N:15,16,12,13,14,7,8,9,10,5,6,11,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.1/rA:39O1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s3s5;s3s6;s1s2s4;s3;s4;s4;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23777.inp" -scrdir="/scratch/" chk=000290117.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290117 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 5 6 11 9 10 12 11 13 14 7 9 17 8 10 18 8 19 20 21 22 23 24 25 26 27 28 29 15 30 31 16 32 33 34 35 36 37 38 39 1.2287 1.5036 1.5109 1.4279 1.5044 1.5043 1.4943 1.4225 1.4998 1.4886 1.5503 1.5505 1.1166 1.5491 1.5498 1.1116 1.5476 1.1007 1.1026 1.1023 1.101 1.1116 1.1111 1.1104 1.1146 1.1013 1.1004 1.1021 1.5273 1.1192 1.1108 1.527 1.12 1.1132 1.0952 1.0979 1.096 1.0959 1.1001 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 9 9 10 11 11 13 2 2 2 7 7 9 2 2 2 8 8 10 5 5 5 8 8 19 6 6 6 7 7 21 3 3 3 5 5 23 3 3 3 6 6 25 1 1 2 3 3 3 27 27 28 4 4 4 15 15 30 4 4 4 16 16 32 13 13 13 34 34 35 14 14 14 37 37 38 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 11 11 10 12 12 13 14 14 7 9 17 9 17 17 8 10 18 10 18 18 8 19 20 19 20 20 7 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 2 4 4 27 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 101.9758 122.8191 116.8899 112.9071 109.65 109.652 115.1349 120.836 114.5015 101.7688 108.9588 110.7135 111.9009 112.6082 110.5392 101.3788 109.2619 110.0744 111.8749 113.4291 110.4266 104.8706 110.9699 111.1054 111.2392 111.0781 107.6232 104.8382 111.1227 110.914 111.2067 111.276 107.5335 111.1709 113.2135 106.5661 109.1069 109.6075 107.0243 111.4814 106.6961 113.3557 109.6677 108.4581 107.041 120.2261 120.6356 119.1358 109.0761 115.0339 108.8189 108.4463 106.9755 108.1959 109.6836 109.2357 110.7221 109.8732 110.8105 106.4563 113.5349 108.2302 108.0358 109.9879 110.476 106.2877 112.2856 111.1815 110.6793 107.1151 107.7978 107.5687 112.0961 111.2815 111.3049 106.9564 107.5852 107.3663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 2 2 2 9 9 9 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 10 10 10 18 18 18 2 2 2 8 8 8 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 9 17 7 9 17 8 10 18 8 10 18 1 4 1 4 5 23 24 5 23 24 6 25 26 6 25 26 27 28 29 27 28 29 1 2 1 2 15 30 31 15 30 31 16 32 33 16 32 33 8 19 20 8 19 20 8 19 20 3 23 24 3 23 24 3 23 24 7 21 22 7 21 22 7 21 22 3 25 26 3 25 26 3 25 26 6 21 22 6 21 22 6 21 22 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -47.7542 70.5685 -167.6617 178.8566 -62.8207 58.9491 48.3236 -69.9 168.6793 -174.8922 66.8841 -54.5366 136.2596 -44.3173 9.1106 -171.4662 46.4809 -76.7521 165.8645 169.0665 45.8334 -71.55 -45.8848 -165.5971 76.8362 -168.4693 71.8185 -45.7482 59.3419 -62.7325 175.7157 -176.1599 61.7657 -59.786 4.5185 -174.9023 148.9675 -30.4533 -130.6404 -10.1623 106.7606 82.6335 -156.8884 -39.9655 -60.1586 62.2525 176.9474 84.4989 -153.09 -38.3951 28.2493 -91.9606 148.3384 -87.9462 151.8439 32.1429 146.8123 26.6024 -93.0986 -60.6567 64.899 -178.2081 51.0922 176.6479 -66.4592 177.4677 -56.9766 59.9163 -29.6797 -149.9124 90.5252 86.6419 -33.5908 -153.1533 -147.6356 92.1316 -27.4308 59.1861 177.1246 -66.2991 -52.2528 65.6858 -177.7379 -179.6067 -61.6682 54.9081 0.9918 121.1686 -118.9719 121.0225 -118.8007 1.0588 -119.1155 1.0613 120.9208 -63.9084 56.0853 175.5758 176.0013 -64.005 55.4855 58.6381 178.6318 -61.8777 -57.9467 61.7844 -178.4983 -179.3802 -59.6491 60.0682 63.5944 -176.6745 -56.9572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9569 LenP2D= 31451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.36D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00307 0.00354 0.00403 0.00409 0.00444 0.00618 0.00932 0.00991 0.01105 0.01297 0.01476 0.02171 0.02841 0.03136 0.03390 0.03730 0.04057 0.04305 0.04396 0.04672 0.04841 0.04983 0.05078 0.05252 0.05356 0.05366 0.05448 0.05518 0.05539 0.05620 0.05654 0.05668 0.05756 0.05926 0.06840 0.06882 0.06923 0.07059 0.07274 0.08462 0.08697 0.08807 0.08908 0.08970 0.09272 0.09494 0.09609 0.09986 0.12757 0.13173 0.14585 0.14872 0.15538 0.15807 0.15910 0.15997 0.16002 0.16019 0.16036 0.16105 0.16150 0.16626 0.17315 0.18767 0.21839 0.22101 0.23758 0.24315 0.24705 0.25500 0.26047 0.26321 0.27012 0.27450 0.28034 0.29034 0.29433 0.29845 0.30953 0.31211 0.31671 0.31747 0.32114 0.32220 0.32240 0.32359 0.32491 0.32514 0.32556 0.32665 0.32892 0.33096 0.33392 0.33419 0.33468 0.33530 0.33560 0.33618 0.33680 0.33727 0.33818 0.33932 0.34153 0.34204 0.34224 0.34482 0.39789 0.43664 0.51504 0.75329 RFO step: Lambda=-9.13188934D-08. 1 2 0.00067385 0.00000056 0.00000034 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.41464 2.83070 2.82186 2.65361 2.80070 2.81289 2.78247 2.66571 2.80264 2.80466 2.93875 2.93301 2.08035 2.93933 2.93137 2.08071 2.96156 2.08739 2.08315 2.08348 2.08621 2.11971 2.09322 2.09194 2.10793 2.08925 2.11570 2.08856 2.91584 2.08343 2.09552 2.92404 2.07985 2.09122 2.09035 2.08683 2.09029 2.08757 2.08653 2.09039 1.79457 2.20397 2.09468 1.96222 1.96896 1.96769 2.04991 2.12976 2.02567 1.77449 1.88890 1.95749 1.94974 1.98476 1.90416 1.76968 1.90690 1.92201 1.94924 1.99582 1.91439 1.81931 1.92441 1.93317 1.93983 1.94885 1.89781 1.82309 1.93543 1.92261 1.94689 1.93762 1.89783 1.92491 1.96192 1.89339 1.88911 1.91625 1.87753 1.91814 1.88929 1.96507 1.91759 1.88499 1.88842 2.12426 2.13621 2.02249 1.91638 1.97807 1.91314 1.88518 1.88654 1.88207 1.95811 1.86837 1.91204 1.93390 1.92048 1.86812 1.96960 1.92272 1.88163 1.89633 1.92366 1.86726 1.95072 1.92664 1.92584 1.88623 1.88138 1.89122 1.94817 1.92291 1.92720 1.88860 1.88466 1.89072 -0.84510 1.21014 -2.97165 2.93422 -1.29373 0.80767 0.85153 -1.20817 2.97131 -2.87759 1.34590 -0.75780 2.30974 -0.85430 -0.09705 3.02210 0.90078 -1.20913 3.00007 -3.13356 1.03972 -1.03426 -0.88386 -2.97824 1.21820 -3.13336 1.05544 -1.03131 0.98310 -1.12667 3.05304 -3.05407 1.11934 -0.98413 -0.23375 2.93046 2.47772 -0.64126 -2.05977 0.06529 2.08513 1.48629 -2.67182 -0.65199 -1.33234 0.79053 2.82232 1.38469 -2.77563 -0.74383 0.49293 -1.59037 2.59133 -1.51793 2.68195 0.58047 2.60050 0.51719 -1.58429 -1.08251 1.07037 3.11519 0.85692 3.00981 -1.22856 3.06631 -1.06399 0.98083 -0.51518 -2.61464 1.56675 1.51366 -0.58580 -2.68759 -2.58259 1.60113 -0.50066 1.06093 3.13803 -1.08890 -0.88257 1.19453 -3.03240 -3.11390 -1.03680 1.01946 0.01278 2.10456 -2.05897 2.08560 -2.10581 0.01384 -2.07504 0.01673 2.13638 -1.03626 1.06368 -3.12953 -3.12343 -1.02349 1.06648 1.09724 -3.08601 -0.99603 -1.01757 1.08114 -3.11420 3.12790 -1.05657 1.03127 1.08710 -3.09737 -1.00953 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00013 -0.00007 -0.00006 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 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-0.00037 -0.00022 -0.00020 0.00005 -0.00003 0.00008 -0.00005 0.00005 0.00003 -0.00008 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00006 -0.00001 0.00002 -0.00006 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00008 -0.00019 -0.00003 -0.00020 0.00000 0.00003 0.00001 0.00015 0.00019 0.00002 -0.00001 -0.00009 0.00007 -0.00005 0.00006 -0.00005 0.00000 -0.00008 0.00008 0.00000 0.00004 -0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00005 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00004 -0.00002 -0.00003 -0.00005 0.00002 0.00014 -0.00005 0.00005 -0.00005 -0.00002 0.00013 -0.00009 -0.00002 0.00005 -0.00012 0.00007 0.00000 0.00013 -0.00006 -0.00004 0.00002 -0.00005 0.00021 -0.00030 -0.00002 -0.00003 0.00018 -0.00006 -0.00014 -0.00004 0.00026 -0.00008 -0.00014 0.00015 0.00023 0.00002 -0.00017 0.00007 -0.00011 -0.00005 0.00007 -0.00002 -0.00009 0.00003 0.00000 0.00001 -0.00002 0.00007 0.00008 0.00043 0.00052 0.00053 0.00016 0.00010 0.00009 -0.00032 -0.00039 -0.00039 -0.00111 -0.00118 -0.00057 -0.00063 0.00027 0.00028 0.00039 0.00014 0.00015 0.00026 -0.00015 -0.00031 -0.00024 -0.00001 -0.00017 -0.00010 0.00006 0.00002 0.00004 -0.00019 -0.00022 -0.00020 0.00028 0.00035 0.00122 0.00128 0.00086 0.00075 0.00050 -0.00002 -0.00013 -0.00037 -0.00205 -0.00227 -0.00197 -0.00117 -0.00139 -0.00109 -0.00012 -0.00006 -0.00011 -0.00014 -0.00008 -0.00013 -0.00024 -0.00018 -0.00023 -0.00033 -0.00037 -0.00034 -0.00028 -0.00032 -0.00029 -0.00025 -0.00029 -0.00026 -0.00026 -0.00023 -0.00024 -0.00025 -0.00022 -0.00024 -0.00013 -0.00009 -0.00011 0.00004 0.00009 0.00009 0.00006 0.00011 0.00011 -0.00003 0.00002 0.00001 0.00024 0.00020 0.00025 0.00016 0.00012 0.00016 0.00022 0.00018 0.00022 -0.00101 -0.00075 -0.00091 -0.00075 -0.00049 -0.00065 -0.00077 -0.00051 -0.00067 -0.00031 -0.00024 -0.00029 -0.00012 -0.00005 -0.00010 -0.00017 -0.00010 -0.00015 2.41470 2.83070 2.82191 2.65362 2.80068 2.81295 2.78244 2.66534 2.80242 2.80446 2.93880 2.93298 2.08042 2.93929 2.93142 2.08074 2.96148 2.08737 2.08316 2.08346 2.08623 2.11971 2.09321 2.09193 2.10793 2.08924 2.11566 2.08855 2.91583 2.08346 2.09554 2.92410 2.07984 2.09123 2.09029 2.08680 2.09027 2.08754 2.08652 2.09037 1.79449 2.20378 2.09465 1.96202 1.96896 1.96773 2.04992 2.12991 2.02585 1.77450 1.88888 1.95740 1.94981 1.98470 1.90422 1.76963 1.90690 1.92192 1.94932 1.99581 1.91443 1.81928 1.92436 1.93320 1.93982 1.94886 1.89786 1.82310 1.93540 1.92259 1.94687 1.93763 1.89787 1.92489 1.96189 1.89334 1.88913 1.91638 1.87748 1.91819 1.88925 1.96506 1.91772 1.88491 1.88840 2.12431 2.13609 2.02255 1.91638 1.97820 1.91307 1.88514 1.88656 1.88203 1.95832 1.86807 1.91202 1.93387 1.92065 1.86806 1.96946 1.92269 1.88189 1.89626 1.92352 1.86741 1.95095 1.92666 1.92567 1.88631 1.88127 1.89117 1.94823 1.92290 1.92711 1.88863 1.88465 1.89073 -0.84512 1.21021 -2.97157 2.93465 -1.29321 0.80820 0.85169 -1.20807 2.97141 -2.87791 1.34551 -0.75819 2.30862 -0.85548 -0.09761 3.02147 0.90105 -1.20886 3.00046 -3.13342 1.03986 -1.03400 -0.88401 -2.97855 1.21796 -3.13338 1.05527 -1.03141 0.98316 -1.12665 3.05308 -3.05426 1.11912 -0.98434 -0.23347 2.93081 2.47894 -0.63998 -2.05892 0.06604 2.08563 1.48628 -2.67195 -0.65236 -1.33439 0.78825 2.82035 1.38353 -2.77701 -0.74491 0.49281 -1.59043 2.59122 -1.51808 2.68187 0.58034 2.60026 0.51701 -1.58452 -1.08284 1.07001 3.11485 0.85665 3.00949 -1.22885 3.06606 -1.06427 0.98056 -0.51544 -2.61487 1.56651 1.51341 -0.58602 -2.68783 -2.58272 1.60104 -0.50077 1.06097 3.13812 -1.08881 -0.88251 1.19464 -3.03229 -3.11394 -1.03678 1.01947 0.01303 2.10476 -2.05873 2.08575 -2.10569 0.01400 -2.07483 0.01691 2.13660 -1.03727 1.06293 -3.13044 -3.12418 -1.02398 1.06584 1.09647 -3.08652 -0.99670 -1.01788 1.08090 -3.11450 3.12778 -1.05662 1.03117 1.08693 -3.09747 -1.00968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000014 0.003989 0.000674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.630976e-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 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 5 6 11 9 10 12 11 13 14 7 9 17 8 10 18 8 19 20 21 22 23 24 25 26 27 28 29 15 30 31 16 32 33 34 35 36 37 38 39 1.2778 1.4979 1.4933 1.4042 1.4821 1.4885 1.4724 1.4106 1.4831 1.4842 1.5551 1.5521 1.1009 1.5554 1.5512 1.1011 1.5672 1.1046 1.1024 1.1025 1.104 1.1217 1.1077 1.107 1.1155 1.1056 1.1196 1.1052 1.543 1.1025 1.1089 1.5473 1.1006 1.1066 1.1062 1.1043 1.1061 1.1047 1.1041 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 9 9 10 11 11 13 2 2 2 7 7 9 2 2 2 8 8 10 5 5 5 8 8 19 6 6 6 7 7 21 3 3 3 5 5 23 3 3 3 6 6 25 1 1 2 3 3 3 27 27 28 4 4 4 15 15 30 4 4 4 16 16 32 13 13 13 34 34 35 14 14 14 37 37 38 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 11 11 10 12 12 13 14 14 7 9 17 9 17 17 8 10 18 10 18 18 8 19 20 19 20 20 7 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 2 4 4 27 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 102.8213 126.2784 120.0163 112.427 112.8128 112.7406 117.4511 122.0265 116.0622 101.6706 108.2258 112.1558 111.7119 113.7183 109.1001 101.3955 109.257 110.1228 111.683 114.3519 109.6865 104.2386 110.2605 110.7627 111.1443 111.6609 108.7365 104.4551 110.8917 110.1574 111.5486 111.0172 108.7377 110.2895 112.4099 108.483 108.238 109.7929 107.5745 109.9014 108.2485 112.5905 109.8701 108.0022 108.1986 121.7111 122.3959 115.8799 109.8006 113.3351 109.6146 108.0127 108.0908 107.8349 112.1915 107.0497 109.5518 110.8043 110.0353 107.0356 112.8497 110.1639 107.8094 108.6519 110.2177 106.9861 111.7682 110.3886 110.3424 108.0732 107.7953 108.3588 111.6217 110.1748 110.4204 108.2086 107.9829 108.3301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 2 2 2 9 9 9 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 10 10 10 18 18 18 2 2 2 8 8 8 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 9 17 7 9 17 8 10 18 8 10 18 1 4 1 4 5 23 24 5 23 24 6 25 26 6 25 26 27 28 29 27 28 29 1 2 1 2 15 30 31 15 30 31 16 32 33 16 32 33 8 19 20 8 19 20 8 19 20 3 23 24 3 23 24 3 23 24 7 21 22 7 21 22 7 21 22 3 25 26 3 25 26 3 25 26 6 21 22 6 21 22 6 21 22 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -48.4207 69.3359 -170.2631 168.1184 -74.125 46.276 48.789 -69.2228 170.2438 -164.8736 77.1146 -43.4188 132.3382 -48.9477 -5.5603 173.1537 51.6109 -69.2783 171.8915 -179.5395 59.5713 -59.2589 -50.6414 -170.6404 69.7977 -179.5286 60.4724 -59.0895 56.3274 -64.5535 174.9262 -174.9855 64.1337 -56.3866 -13.3927 167.9029 141.9629 -36.7414 -118.0164 3.7411 119.469 85.1583 -153.0842 -37.3563 -76.3374 45.2938 161.7071 79.3372 -159.0316 -42.6183 28.2428 -91.1217 148.4722 -86.9712 153.6644 33.2583 148.9975 29.6331 -90.773 -62.0235 61.3278 178.487 49.0981 172.4494 -70.3915 175.6868 -60.962 56.1972 -29.5177 -149.8081 89.7682 86.7264 -33.564 -153.9877 -147.9715 91.7381 -28.6856 60.7868 179.7958 -62.3893 -50.5674 68.4416 -173.7434 -178.4134 -59.4044 58.4105 0.7325 120.5824 -117.9706 119.4959 -120.6542 0.7929 -118.8913 0.9586 122.4057 -59.3733 60.9446 -179.3087 -178.9594 -58.6416 61.1051 62.8669 -176.8152 -57.0685 -58.3025 61.945 -178.4308 179.2156 -60.5369 59.0873 62.2864 -177.4661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13240 0.85929 0.96345 0.84604 1.25419 1.11101 1.06002 0.43091 0.36228 0.25262 1.15939 0.83081 0.82778 0.77053 0.97778 1.12162 0.92312 0.16245 0.34618 0.07200 1.15951 0.83077 0.83959 0.76261 1.04262 1.02879 0.90256 0.22747 0.20676 0.07168 1.15929 0.83097 0.81978 0.75296 0.97835 1.02600 1.04092 0.15156 0.21999 0.20537 1.17440 0.81397 0.73176 0.59912 0.88356 0.88493 0.80424 0.10230 0.03870 0.07123 1.17441 0.81401 0.73381 0.59317 0.78842 0.87800 0.90456 0.04692 0.03055 0.15508 1.17428 0.81418 0.72552 0.62644 0.90332 0.88365 0.87794 0.15961 0.15567 0.13999 1.17428 0.81419 0.72515 0.62975 0.92275 0.89208 0.85158 0.16605 0.17402 0.09551 1.17436 0.81414 0.73156 0.63258 0.85247 0.90358 0.86725 0.14003 0.13861 0.16208 1.17434 0.81416 0.72952 0.64174 0.91586 0.91136 0.79987 0.21556 0.15043 0.09086 1.17442 0.81423 0.78841 0.18225 0.85430 0.80838 0.85188 0.05397 0.14471 0.05950 1.17429 0.81429 0.73648 0.68176 0.91650 0.81593 0.94810 0.20133 0.11514 0.21668 1.17432 0.81425 0.73119 0.63446 0.86021 0.84420 0.92212 0.11884 0.09762 0.14670 1.17433 0.81423 0.73273 0.63308 0.91980 0.84735 0.85730 0.15310 0.08351 0.12725 1.17423 0.81434 0.72862 0.66139 0.92875 0.89153 0.89938 0.23438 0.16442 0.17399 1.17421 0.81436 0.72703 0.67204 0.92474 0.88642 0.91684 0.21615 0.15688 0.19396 0.51777 0.28903 0.51167 0.23315 0.51791 0.25504 0.51366 0.26796 0.51382 0.27348 0.51765 0.25134 0.51369 0.27674 0.51410 0.26554 0.51477 0.26698 0.50863 0.24227 0.51493 0.26301 0.51492 0.28075 0.51429 0.25963 0.50018 0.23320 0.51492 0.28371 0.51606 0.28487 0.51311 0.27860 0.51654 0.27715 0.51173 0.25760 0.51334 0.27041 0.51368 0.26606 0.50965 0.23927 0.51334 0.27013 0.6473 -0.5605 -2.6108 2.7476 -92.7652 -96.2899 -101.2495 -1.3339 -4.1949 -1.7662 4.0030 0.4783 -4.4813 -1.3339 -4.1949 -1.7662 25.1605 -7.6787 3.2219 -3.8316 8.8879 10.1908 -9.4857 -11.9195 5.3224 4.0679 -3014.4717 -1379.6352 -691.7232 -165.6671 39.6496 -147.4705 0.5055 51.3770 -19.5375 -711.2793 -601.1194 -347.5386 4.7959 25.2934 -58.9113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:15,16,12,13,14,7,8,9,10,5,6,11,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.1/rA:39O1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s3s5;s3s6;s1s2s4;s3;s4;s4;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343257 0.000000 4.139099 2.919729 0.000000 2.356690 2.385576 4.789465 0.000000 3.630799 1.497940 2.490138 3.082611 0.000000 2.832716 1.493265 2.488763 3.767924 2.338037 0.000000 4.678506 2.367416 2.892448 4.349266 1.555120 2.468284 0.000000 4.288651 2.359453 2.899782 4.690309 2.464423 1.555427 1.567191 0.000000 3.941127 2.471252 1.482065 3.857070 1.552083 2.852443 2.571612 3.237181 0.000000 3.199106 2.482743 1.488518 4.470243 2.867614 1.551214 3.237315 2.570709 2.468900 0.000000 1.277772 1.404231 3.789762 1.410632 2.589393 2.509906 3.736677 3.694323 3.234488 3.187226 0.000000 5.047606 4.274368 1.472417 5.864097 3.824533 3.823446 4.282347 4.291244 2.461040 2.465393 4.909783 0.000000 2.802829 3.729507 5.835758 1.483095 4.440173 4.981297 5.793430 6.075105 4.926832 5.464565 2.473526 6.697166 0.000000 3.632265 2.920832 5.520985 1.484161 3.300489 4.348747 4.257220 4.838580 4.464647 5.340968 2.532418 6.741376 2.517228 0.000000 3.972521 4.621880 6.216524 2.511791 4.913027 5.933439 6.395290 6.946807 5.112268 6.167959 3.558930 6.868479 1.542998 3.299159 0.000000 4.103279 3.680246 6.546191 2.525969 4.392161 4.859574 5.015348 5.285106 5.698389 6.096611 3.268685 7.853797 3.254879 1.547338 4.359511 0.000000 4.072392 2.167841 3.432949 2.827016 1.100871 3.335207 2.237762 3.410067 2.176943 3.906474 2.873163 4.626443 4.136140 2.731549 4.407157 4.016594 0.000000 2.661245 2.138573 3.440032 4.029635 3.322395 1.101066 3.413724 2.245901 3.884424 2.183887 2.710967 4.636958 5.100315 4.657594 6.253960 4.861965 4.221104 0.000000 5.202434 2.881982 3.983778 4.501733 2.197324 3.224729 1.104598 2.219260 3.484337 4.242867 4.142874 5.369789 5.978565 4.038676 6.612816 4.624036 2.437318 3.997887 0.000000 5.526633 3.293920 2.834058 5.234067 2.202050 3.223361 1.102358 2.224105 2.647036 3.580142 4.634073 4.006467 6.631627 5.176858 7.064024 6.045097 2.795053 4.230011 1.793766 0.000000 5.034616 3.293053 2.860145 5.671044 3.231232 2.204087 2.222817 1.102528 3.599892 2.650179 4.591409 4.035930 7.012737 5.905093 7.824599 6.385639 4.231452 2.811121 2.968154 2.379095 0.000000 4.655687 2.860324 3.989684 4.978158 3.208298 2.195810 2.217178 1.103977 4.234356 3.483089 4.072107 5.379540 6.372721 4.915202 7.391920 5.043480 3.982739 2.442902 2.361623 2.976620 1.793413 0.000000 3.531545 2.707293 2.173080 3.426002 2.181033 3.339114 3.523748 4.089640 1.121703 2.845557 2.952771 2.764975 4.224583 4.296965 4.243277 5.621225 2.502813 4.215483 4.336243 3.734745 4.539264 5.022944 0.000000 5.014445 3.437233 2.112903 4.651549 2.190945 3.823776 2.902647 3.879419 1.107682 3.409429 4.234397 2.695894 5.692941 5.069995 5.651787 6.389057 2.488819 4.896612 3.714193 2.596086 4.107904 4.874291 1.798751 0.000000 4.019945 3.444225 2.114977 5.508204 3.825622 2.190671 3.857354 2.885814 3.403990 1.107006 4.173083 2.706101 6.480118 6.347621 7.233536 6.981672 4.903723 2.518446 4.859017 4.061288 2.574293 3.704184 3.861218 4.204149 0.000000 2.565029 2.726014 2.176147 4.190945 3.364453 2.172571 4.094714 3.516672 2.850523 1.115469 2.905221 2.765686 4.923459 5.311758 5.613650 6.081054 4.258454 2.487305 5.040116 4.523933 3.728698 4.325378 2.778620 3.864028 1.800288 0.000000 5.908055 4.895817 2.119718 6.394316 4.126352 4.606892 4.510450 4.822170 2.690075 3.417521 5.605382 1.105582 7.249886 7.142599 7.240782 8.359723 4.774360 5.524834 5.541807 4.002728 4.533906 5.924660 3.073271 2.449899 3.684837 3.796373 0.000000 4.784743 4.502789 2.174267 5.713768 4.236345 4.228234 5.001821 5.005363 2.814066 2.813637 4.819382 1.119580 6.317248 6.771668 6.384546 7.923831 4.932136 4.927090 6.061479 4.875184 4.896689 6.062832 2.652707 3.165166 3.175269 2.651216 1.800357 0.000000 5.572333 4.896907 2.117095 6.675990 4.605170 4.127511 4.806313 4.516753 3.410361 2.690134 5.583856 1.105219 7.523498 7.564062 7.814082 8.558808 5.512492 4.796930 5.908184 4.492838 4.025611 5.553876 3.793052 3.675910 2.457818 3.067488 1.789605 1.798033 0.000000 2.255895 3.853870 5.739390 2.091393 4.770479 4.861481 6.110461 6.153146 5.065409 5.176962 2.465726 6.487602 1.102504 3.382087 2.191982 3.950823 4.700461 4.835530 6.440247 6.942359 7.009796 6.487732 4.301327 5.942587 6.111815 4.460142 7.163229 6.001386 7.220614 0.000000 3.488018 4.414540 6.790230 2.128380 5.206897 5.660817 6.433848 6.678189 5.887040 6.331505 3.196630 7.731519 1.108902 2.633629 2.186985 2.889223 4.835497 5.650488 6.463863 7.345511 7.676773 6.813275 5.266954 6.645388 7.312094 5.828793 8.296359 7.390230 8.529701 1.778068 0.000000 3.996231 2.578302 5.002578 2.130781 2.584330 3.952840 3.338163 4.131257 3.927038 4.995395 2.753154 6.296569 3.426218 1.100611 4.056942 2.166775 1.944753 4.444006 3.012674 4.220938 5.179755 4.232461 4.014534 4.418419 5.972812 5.186927 6.606647 6.493863 7.107763 4.207828 3.703007 0.000000 4.444597 3.861683 6.208585 2.105234 3.981102 5.335056 5.020196 5.793423 4.991383 6.195000 3.397281 7.326586 2.634557 1.106623 2.943424 2.191434 3.181002 5.711247 4.757343 5.827733 6.834368 5.924302 4.703514 5.439501 7.244765 6.112749 7.619257 7.288644 8.233192 3.685301 2.639619 1.774145 0.000000 4.716532 4.905601 6.578198 2.796585 4.967392 6.326703 6.380270 7.136416 5.316560 6.684706 4.047469 7.306894 2.206899 3.080204 1.106167 4.216087 4.244389 6.740604 6.450229 7.015014 8.053471 7.538941 4.568535 5.701142 7.780688 6.281306 7.555080 6.936029 8.305102 3.119737 2.570602 3.763614 2.390593 0.000000 3.889464 4.439509 5.527343 2.786783 4.558789 5.649049 6.103761 6.684606 4.441555 5.628967 3.514108 6.012341 2.188052 3.768985 1.104300 5.016953 4.148628 6.088550 6.477120 6.646621 7.457965 7.279231 3.460402 4.924241 6.687705 5.051826 6.335081 5.461674 6.985886 2.530315 3.104091 4.303137 3.543024 1.789136 0.000000 4.636917 5.616323 7.151673 3.463861 5.991525 6.866626 7.478894 7.962879 6.113620 7.037122 4.447326 7.698883 2.188837 4.241481 1.106131 5.104482 5.512379 7.096166 7.703726 8.151250 8.830104 8.390584 5.177742 6.654288 8.068855 6.371918 8.093121 7.105169 8.620281 2.546193 2.512061 5.087019 3.820778 1.787461 1.792337 0.000000 4.233543 4.386938 7.238681 2.802451 5.234491 5.542822 5.994912 6.166927 6.407414 6.688380 3.653840 8.469846 3.008177 2.207783 4.173815 1.104695 4.867830 5.415870 5.684807 7.029136 7.253984 5.941927 6.170230 7.150876 7.573590 6.506025 9.031867 8.413808 9.176690 3.638370 2.307419 3.098899 2.569411 4.129402 4.995465 4.710500 0.000000 3.759118 3.287296 6.198250 2.807796 4.228848 4.208779 4.638783 4.614277 5.576093 5.569957 3.050531 7.558513 3.719332 2.189030 5.006992 1.104145 4.122648 4.052016 4.294118 5.724649 5.694821 4.240426 5.623520 6.361672 6.345231 5.624216 8.152660 7.700074 8.147170 4.170121 3.487995 2.509465 3.105096 5.031025 5.537587 5.777100 1.789350 0.000000 5.170633 4.453298 7.249062 3.475352 4.938020 5.604197 5.358614 5.769380 6.341396 6.909663 4.257609 8.598029 4.204795 2.193697 5.123465 1.106186 4.440178 5.664126 4.754071 6.340205 6.864516 5.418822 6.366383 6.909257 7.774778 7.007175 9.019136 8.751504 9.314446 4.992801 3.766059 2.504784 2.523821 4.774846 5.810662 5.858334 1.788446 1.791930 0.000000 0.8282157 0.3660988 0.3201241 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= 204 204 204 204 204 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9527 LenP2D= 31271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.30D-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= 202 202 202 203 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -709.220415725335 -709.219954054414 0.000461670922 -709.467931674269 -0.247977619855 -709.419754880762 0.048176793506 -709.565306123650 -0.145551242887 -709.585637454160 -0.020331330510 -709.586051545024 -0.000414090865 -709.586119870380 -0.000068325356 -709.586132730643 -0.000012860263 -709.586119894983 0.000012835660 -709.586120148768 -0.000000253785 -709.586120528419 -0.000000379651 -709.586120695917 -0.000000167498 -709.586120716763 -0.000000020846 -709.586120717962 -0.000000001198 -709.586120718242 -0.000000000280 -709.586120718258 -0.000000000016 -709.586120718242 0.000000000017 -709.586120718 18 7.061599328377e+02 -4.157557570635e+03 1.489009482001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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. 2.54653116e-01 -2.20513062e-01 -1.02715885e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005744122 0.026566436 0.058123154 0.002517158 0.009215957 -0.005895325 0.011264793 0.010475436 0.001929682 0.004077562 -0.008766386 0.008309199 0.002748338 -0.002139448 -0.004920624 0.003861317 -0.001056343 0.004287790 -0.002282009 -0.001172391 -0.007527407 -0.003815577 -0.001867558 0.005499524 -0.007606354 -0.004466151 -0.002553282 -0.004068686 -0.000456225 0.002014083 0.002403965 -0.024599454 -0.045717802 -0.010729749 -0.015728163 -0.003288045 -0.007747601 0.003862383 0.004091522 -0.007657677 0.005281385 -0.011757850 0.001107832 0.004533283 -0.000971869 -0.000650822 -0.006396132 0.005044700 -0.013146558 0.001420340 0.004982145 -0.002197803 0.002832117 -0.006170145 0.002646702 -0.001075707 -0.000526833 0.000505894 0.001377498 -0.001049858 -0.000274844 0.001361917 0.000886009 0.002028990 -0.000853085 0.001199407 0.002764560 0.002970835 0.002769776 0.001978846 -0.000027673 0.000730522 0.001785111 -0.000826462 -0.000012603 0.000822827 -0.000366958 -0.002866334 -0.000152484 0.000684402 -0.003080299 0.008751170 0.004718033 0.002711725 -0.001268058 0.000393132 0.002195777 0.000171393 -0.007393186 -0.009952879 -0.001107837 -0.001598061 -0.001300464 0.014038605 0.002233208 0.004447429 -0.003864309 -0.000929966 0.003333768 0.003523485 -0.002559393 -0.005854250 -0.004477268 0.000757732 0.000865719 0.005186277 0.004090369 0.002213724 0.005129518 0.003269897 0.002950225 -0.003544078 -0.000054263 0.000582412 0.003021496 -0.003711354 -0.005722424 0.058123154 0.009008365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.598790719255 -709.598808539653 -0.000017820398 -709.598808358594 0.000000181059 -709.598808617039 -0.000000258445 -709.598808641094 -0.000000024055 -709.598808645653 -0.000000004559 -709.598808645972 -0.000000000319 -709.598808645973 -0.000000000001 -709.598808645992 -0.000000000019 -709.598808646 9 7.059875324355e+02 -4.138378029256e+03 1.479522705864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.711307 -14.009225 -14.005980 -13.984588 -10.001591 -9.937004 -9.931508 -9.926190 -9.917412 -9.916965 -9.906964 -9.906586 -9.891663 -9.888072 -9.886163 -9.882631 -0.938029 -0.864064 -0.836724 -0.816846 -0.707376 -0.696378 -0.688730 -0.659003 -0.637264 -0.591625 -0.583351 -0.573836 -0.551224 -0.523198 -0.513171 -0.469339 -0.457183 -0.436812 -0.429953 -0.409435 -0.407332 -0.397953 -0.381023 -0.377346 -0.370494 -0.367275 -0.365803 -0.358731 -0.350899 -0.339259 -0.332999 -0.330964 -0.326573 -0.322820 -0.317401 -0.308055 -0.303878 -0.298112 -0.291723 -0.289325 -0.285259 -0.270873 -0.206654 -0.182837 -0.180789 -0.155735 -0.003218 0.067245 0.080908 0.084833 0.094211 0.095927 0.101658 0.103980 0.108181 0.115331 0.120714 0.123229 0.129390 0.132591 0.137539 0.143690 0.148244 0.150977 0.157933 0.162774 0.169510 0.171817 0.176256 0.180293 0.184561 0.185892 0.191687 0.194947 0.197256 0.202296 0.209578 0.212576 0.218441 0.227259 0.234289 0.243449 0.247287 0.254489 0.261725 0.266308 0.274931 0.281945 0.283721 0.286575 0.291936 0.302591 0.304088 0.316445 0.330529 0.341555 0.347536 0.350117 0.352759 0.360037 0.370181 0.377596 0.384842 0.399587 0.406525 0.411373 0.419096 0.421631 0.446038 0.449466 0.451752 0.463548 0.478208 0.483154 0.493011 0.509342 0.520718 0.527849 0.558281 0.564984 0.574338 0.603077 0.634442 0.666249 0.699708 0.709482 0.717370 0.774159 0.798682 0.823718 0.843818 0.856172 0.883644 0.891910 0.897307 0.899057 0.925558 0.928090 0.943465 0.965468 0.968625 0.988803 0.999445 1.013443 1.034705 1.043987 1.060372 1.069098 1.080329 1.085768 1.088317 1.093549 1.102929 1.106990 1.130456 1.150405 1.164248 1.170534 1.181917 1.194587 1.210622 1.229716 1.245396 1.254099 1.288974 1.296591 1.368136 1.409050 1.444519 1.464011 1.516517 1.565919 1.592903 1.744780 22.420886 22.493590 22.521062 22.550906 22.577554 22.581293 22.618874 22.631410 22.654426 22.657214 22.677024 22.699364 31.524763 31.543134 31.565233 41.593973 29.117640 22.047109 22.045977 22.049535 15.958892 15.958346 15.959079 15.958412 15.957516 15.958732 15.957513 15.957451 15.957559 15.957517 15.957164 15.957370 2.265240 1.807309 2.010568 1.869840 1.567822 1.467985 1.445398 1.512942 1.469935 1.469965 1.599391 1.392053 1.500046 1.415573 1.413529 1.289583 1.249403 1.058515 1.177683 1.214290 1.230764 1.104533 1.272890 1.078039 1.212614 1.268300 1.076185 1.257741 1.613647 1.200325 1.324186 1.280618 1.241823 1.429698 1.230772 1.223708 1.327773 1.306289 1.340215 1.389545 1.418259 1.275590 2.188658 2.149047 1.859996 1.739665 2.189853 1.276452 1.133319 1.094028 1.188793 1.190427 1.444279 1.303401 1.234019 1.285142 1.479862 1.306525 1.371333 1.267373 1.238955 1.292991 1.473048 1.364628 0.996362 1.225255 1.023398 1.251141 1.064984 1.338138 1.096454 1.295479 1.270597 1.510923 1.310205 1.093634 1.473043 1.350093 1.389549 1.334300 1.592269 1.540040 1.655673 1.612129 1.343411 1.617947 1.330484 1.541385 1.353614 1.339973 1.506716 1.853486 1.756948 1.669750 1.614316 1.709742 1.721970 2.166546 1.745857 1.445942 1.860484 1.632800 2.206920 2.602901 2.052451 2.052998 2.417530 2.465145 2.571315 2.187060 2.717680 2.055618 2.172384 2.053587 2.436689 2.452848 2.102260 2.428385 2.063037 1.732852 1.851261 2.065337 2.041940 2.262589 2.254087 2.296648 2.415975 2.413603 2.466120 2.557180 2.425847 2.750939 2.954259 2.538142 2.904663 2.742256 2.942442 2.920500 2.933807 2.923718 2.841802 2.827905 2.930183 2.884573 2.943895 2.696196 2.616017 2.687856 2.823971 2.672635 2.724259 2.726584 2.657226 2.688149 2.713383 2.775199 2.731288 2.714206 2.662224 2.744990 2.680229 2.851870 2.709033 2.795764 2.829279 2.746818 3.321960 2.864416 2.882698 3.835442 3.976937 4.059479 3.305790 5.218202 57.396161 57.405091 57.408455 57.408828 57.407600 57.406320 57.404304 57.377983 57.376824 57.384302 57.400790 57.377533 80.071096 80.072990 80.073538 105.843383 7.059875324355D+02 PT3284.700S 2018-04-12T16:52:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.272201 -0.191664 -0.072372 -0.185174 -0.104197 -0.118940 -0.460606 -0.445359 -0.416653 -0.443709 0.267941 -0.620505 -0.343923 -0.342699 -0.671045 -0.682620 0.193202 0.255183 0.227052 0.218381 0.212693 0.231013 0.209563 0.220358 0.218252 0.249103 0.222064 0.204326 0.226079 0.266623 0.201371 0.199073 0.208288 0.206306 0.230667 0.216250 0.220264 0.251080 0.216536 0.00000 -9.93700 -9.93151 -9.92619 -9.91741 -9.91697 -9.90696 -9.90659 -9.89166 -9.88807 -9.88616 -9.88263 -0.93803 -0.86406 -0.83672 -0.81685 -0.70738 -0.69638 -0.68873 -0.65900 -0.63726 -0.59162 -0.58335 -0.57384 -0.55122 -0.52320 -0.51317 -0.46934 -0.45718 -0.43681 -0.42995 -0.40944 -0.40733 -0.39795 -0.38102 -0.37735 -0.37049 -0.36728 -0.36580 -0.35873 -0.35090 -0.33926 -0.33300 -0.33096 -0.32657 -0.32282 -0.31740 -0.30805 -0.30388 -0.29811 -0.29172 -0.28932 -0.28526 -0.27087 -0.20665 -0.18284 -0.18079 -0.15574 -0.00322 0.06725 0.08091 0.08483 0.09421 0.09593 0.10166 0.10398 0.10818 0.11533 0.12071 0.12323 0.12939 0.13259 0.13754 0.14369 0.14824 0.15098 0.15793 0.16277 0.16951 0.17182 0.17626 0.18029 0.18456 0.18589 0.19169 0.19495 0.19726 0.20230 0.20958 0.21258 0.21844 0.22726 0.23429 0.24345 0.24729 0.25449 0.26172 0.26631 0.27493 0.28194 0.28372 0.28657 0.29194 0.30259 0.30409 0.31645 0.33053 0.34155 0.34754 0.35012 0.35276 0.36004 0.37018 0.37760 0.38484 0.39959 0.40653 0.41137 0.41910 0.42163 0.44604 0.44947 0.45175 0.46355 0.47821 0.48315 0.49301 0.50934 0.52072 0.52785 0.55828 0.56498 0.57434 0.60308 0.63444 0.66625 0.69971 0.70948 0.71737 0.77416 0.79868 0.82372 0.84382 0.85617 0.88364 0.89191 0.89731 0.89906 0.92556 0.92809 0.94347 0.96547 0.96863 0.98880 0.99944 1.01344 1.03471 1.04399 1.06037 1.06910 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13250 0.85922 0.96717 0.86663 1.28668 1.07337 1.02466 0.44698 0.37539 0.27006 1.15927 0.83096 0.82126 0.72782 0.98164 1.14803 0.92892 0.14813 0.36658 0.06818 1.15937 0.83095 0.83036 0.72857 0.99241 1.10241 0.92315 0.14514 0.27245 0.07696 1.15919 0.83110 0.81373 0.72526 0.98109 0.99662 1.09413 0.14175 0.17759 0.26270 1.17441 0.81398 0.73424 0.59220 0.88586 0.88556 0.80362 0.11430 0.03355 0.09656 1.17439 0.81401 0.73447 0.58754 0.80097 0.87087 0.90761 0.04880 0.04271 0.14678 1.17431 0.81419 0.72584 0.62721 0.90589 0.87090 0.87549 0.16230 0.13859 0.14703 1.17431 0.81419 0.72552 0.63453 0.92418 0.89054 0.83847 0.15525 0.17758 0.08886 1.17435 0.81414 0.73137 0.63281 0.85024 0.89945 0.87623 0.12607 0.14797 0.16137 1.17434 0.81416 0.73076 0.63449 0.91270 0.91049 0.80789 0.19708 0.16399 0.08891 1.17447 0.81431 0.78715 0.17778 0.85151 0.79903 0.84525 0.08072 0.16265 0.06022 1.17429 0.81432 0.73553 0.68298 0.88262 0.84797 0.94656 0.16318 0.14409 0.21643 1.17431 0.81426 0.73181 0.62767 0.86852 0.83662 0.93006 0.12081 0.09444 0.13800 1.17433 0.81425 0.73425 0.63224 0.92425 0.83144 0.87160 0.14463 0.09097 0.13942 1.17427 0.81437 0.72766 0.67078 0.92269 0.88973 0.88860 0.23314 0.17060 0.16656 1.17426 0.81437 0.72678 0.67766 0.91006 0.88926 0.90599 0.20364 0.17221 0.18717 0.52052 0.25228 0.51590 0.22352 0.51646 0.26200 0.51321 0.27052 0.51344 0.27719 0.51642 0.26088 0.51002 0.29064 0.51530 0.26533 0.51586 0.26757 0.50834 0.24364 0.51319 0.26973 0.50874 0.29804 0.51297 0.26558 0.50741 0.22480 0.51622 0.28635 0.51936 0.25073 0.51602 0.27711 0.51166 0.28399 0.50988 0.26619 0.50918 0.27738 0.51090 0.27362 0.50927 0.25527 0.50923 0.27865 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.302656 -0.180782 -0.061768 -0.183164 -0.134281 -0.128150 -0.441738 -0.423416 -0.413992 -0.434819 0.246920 -0.607977 -0.336489 -0.357365 -0.658407 -0.661395 0.227195 0.260577 0.221544 0.216262 0.209378 0.222699 0.199331 0.219371 0.216572 0.248021 0.217079 0.193225 0.221448 0.267782 0.197431 0.229914 0.206872 0.204347 0.223926 0.213441 0.215480 0.235464 0.212118 0.00000 8.92274992e-02 -3.20543201e-01 -1.19337522e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2268 -0.8147 -3.0333 3.1489 -90.9109 -96.9194 -102.3784 -2.3014 -4.7159 -2.8355 5.8254 -0.1832 -5.6422 -2.3014 -4.7159 -2.8355 15.0955 -14.7200 0.4477 -0.9853 7.5131 8.1165 -13.1329 -14.8435 4.5388 3.7348 -3252.6170 -1281.7471 -691.0555 -78.2801 15.9907 -58.7257 7.9762 26.4202 -14.8977 -748.4879 -653.8369 -332.4354 4.4255 14.5612 -32.8864 0 -709.5988086 2.82E-9 2.267E-5 4.3310086,-0.1361814,-4.1948272,-1.7110181,-3.506129,-2.1081619 C01 [X(C12H23N3O1)] 0.0892275 -0.3205432 -1.1933752 @ 0.000011036 0.000028046 0.000009505 0.000013910 -0.000035992 -0.000011745 -0.000041011 0.000009836 -0.000019306 -0.000009633 -0.000040134 0.000121235 -0.000011201 0.000012279 0.000041270 -0.000007194 -0.000020878 -0.000009005 -0.000012433 -0.000011841 0.000002754 0.000024439 0.000008694 -0.000011972 0.000005303 -0.000007171 0.000014022 -0.000003670 0.000000056 -0.000000202 0.000071180 0.000020914 -0.000112483 0.000029960 0.000000493 -0.000001110 -0.000035194 -0.000021233 -0.000056184 -0.000047406 0.000063736 0.000000703 -0.000012538 -0.000017419 -0.000004436 0.000016568 0.000005956 0.000012977 0.000019226 -0.000001662 -0.000009439 0.000008157 -0.000007528 0.000004811 0.000001319 0.000004176 0.000002939 -0.000000895 -0.000001356 -0.000000567 0.000005361 0.000004500 -0.000003452 0.000002297 -0.000003279 0.000002100 -0.000001844 0.000003779 -0.000001870 -0.000004701 0.000009778 0.000003153 -0.000005094 0.000012838 -0.000009043 0.000002709 -0.000007997 0.000002970 -0.000000793 0.000002263 -0.000003001 -0.000018312 -0.000005847 -0.000005690 0.000003209 -0.000002878 -0.000002297 -0.000012326 -0.000010081 0.000012508 0.000000071 -0.000014147 0.000014889 -0.000003016 -0.000001019 -0.000001972 0.000016160 -0.000009886 -0.000003463 0.000003352 0.000022057 0.000013695 0.000007019 0.000004803 0.000002047 -0.000005327 -0.000003579 0.000003471 -0.000005210 0.000004078 -0.000001819 0.000002791 0.000001035 0.000000173 -0.000006268 0.000004611 0.000003833 202.14789999999994 AuxInfo=1/0/N:15,16,12,13,14,7,8,9,10,5,6,11,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.1/rA:39O1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s3s5;s3s6;s1s2s4;s3;s4;s4;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000290117 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:15,16,12,13,14,7,8,9,10,5,6,11,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.1/rA:39O1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s3s5;s3s6;s1s2s4;s3;s4;s4;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24514.inp" -scrdir="/scratch/" chk=000290117-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290117 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000336 0.000087 0.111260 0.027694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.489783e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.2690029539 206 476 206 62 62 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:15,16,12,13,14,7,8,9,10,5,6,11,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.1/rA:39O1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s3s5;s3s6;s1s2s4;s3;s4;s4;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343257 0.000000 4.139098 2.919730 0.000000 2.356689 2.385575 4.789464 0.000000 3.630799 1.497941 2.490138 3.082611 0.000000 2.832716 1.493266 2.488763 3.767924 2.338037 0.000000 4.678505 2.367416 2.892448 4.349265 1.555120 2.468284 0.000000 4.288652 2.359454 2.899783 4.690309 2.464423 1.555428 1.567191 0.000000 3.941127 2.471252 1.482065 3.857070 1.552082 2.852443 2.571612 3.237182 0.000000 3.199105 2.482744 1.488519 4.470242 2.867615 1.551213 3.237315 2.570709 2.468901 0.000000 1.277772 1.404231 3.789762 1.410631 2.589393 2.509906 3.736677 3.694323 3.234489 3.187226 0.000000 5.047606 4.274368 1.472417 5.864096 3.824533 3.823446 4.282346 4.291244 2.461039 2.465393 4.909783 0.000000 2.802829 3.729506 5.835758 1.483095 4.440173 4.981297 5.793429 6.075105 4.926833 5.464564 2.473525 6.697166 0.000000 3.632264 2.920831 5.520984 1.484160 3.300489 4.348747 4.257219 4.838580 4.464647 5.340967 2.532417 6.741375 2.517228 0.000000 3.972520 4.621880 6.216524 2.511791 4.913027 5.933439 6.395289 6.946807 5.112268 6.167959 3.558929 6.868478 1.542998 3.299159 0.000000 4.103279 3.680246 6.546191 2.525969 4.392161 4.859574 5.015348 5.285106 5.698389 6.096611 3.268685 7.853796 3.254879 1.547338 4.359511 0.000000 4.072391 2.167840 3.432949 2.827015 1.100871 3.335206 2.237761 3.410067 2.176943 3.906473 2.873163 4.626442 4.136140 2.731549 4.407156 4.016594 0.000000 2.661244 2.138573 3.440032 4.029634 3.322395 1.101066 3.413724 2.245901 3.884425 2.183887 2.710966 4.636958 5.100314 4.657593 6.253959 4.861965 4.221104 0.000000 5.202433 2.881981 3.983779 4.501733 2.197323 3.224730 1.104598 2.219260 3.484336 4.242867 4.142874 5.369789 5.978564 4.038675 6.612816 4.624036 2.437318 3.997887 0.000000 5.526633 3.293921 2.834058 5.234067 2.202050 3.223362 1.102358 2.224106 2.647036 3.580143 4.634074 4.006467 6.631627 5.176858 7.064024 6.045097 2.795053 4.230012 1.793766 0.000000 5.034615 3.293053 2.860145 5.671044 3.231232 2.204087 2.222817 1.102528 3.599891 2.650180 4.591409 4.035930 7.012737 5.905093 7.824599 6.385638 4.231451 2.811121 2.968154 2.379095 0.000000 4.655687 2.860325 3.989685 4.978158 3.208298 2.195811 2.217178 1.103977 4.234356 3.483090 4.072108 5.379540 6.372721 4.915202 7.391920 5.043480 3.982739 2.442902 2.361623 2.976621 1.793412 0.000000 3.531544 2.707293 2.173079 3.426002 2.181033 3.339114 3.523747 4.089641 1.121703 2.845557 2.952771 2.764974 4.224583 4.296965 4.243277 5.621225 2.502813 4.215483 4.336243 3.734746 4.539264 5.022944 0.000000 5.014445 3.437233 2.112903 4.651549 2.190945 3.823776 2.902646 3.879419 1.107681 3.409429 4.234397 2.695893 5.692941 5.069995 5.651787 6.389057 2.488819 4.896611 3.714192 2.596086 4.107903 4.874291 1.798751 0.000000 4.019944 3.444226 2.114977 5.508203 3.825622 2.190670 3.857354 2.885814 3.403990 1.107006 4.173083 2.706101 6.480118 6.347621 7.233536 6.981672 4.903722 2.518446 4.859017 4.061288 2.574293 3.704185 3.861217 4.204148 0.000000 2.565029 2.726014 2.176147 4.190945 3.364454 2.172571 4.094714 3.516673 2.850524 1.115469 2.905222 2.765686 4.923459 5.311757 5.613650 6.081055 4.258454 2.487305 5.040117 4.523934 3.728699 4.325378 2.778620 3.864028 1.800288 0.000000 5.908054 4.895817 2.119718 6.394315 4.126351 4.606892 4.510449 4.822170 2.690075 3.417521 5.605382 1.105581 7.249885 7.142599 7.240781 8.359722 4.774359 5.524834 5.541807 4.002728 4.533906 5.924660 3.073271 2.449899 3.684837 3.796373 0.000000 4.784742 4.502790 2.174266 5.713767 4.236346 4.228233 5.001820 5.005364 2.814066 2.813638 4.819382 1.119581 6.317248 6.771668 6.384546 7.923831 4.932135 4.927090 6.061479 4.875185 4.896690 6.062832 2.652706 3.165166 3.175269 2.651217 1.800357 0.000000 5.572332 4.896908 2.117095 6.675990 4.605170 4.127511 4.806313 4.516753 3.410361 2.690134 5.583856 1.105219 7.523498 7.564062 7.814082 8.558807 5.512492 4.796930 5.908184 4.492838 4.025611 5.553876 3.793051 3.675909 2.457818 3.067488 1.789605 1.798034 0.000000 2.255895 3.853871 5.739390 2.091393 4.770480 4.861482 6.110462 6.153147 5.065409 5.176962 2.465726 6.487601 1.102504 3.382087 2.191981 3.950823 4.700461 4.835530 6.440248 6.942360 7.009796 6.487733 4.301327 5.942587 6.111815 4.460142 7.163229 6.001386 7.220615 0.000000 3.488018 4.414540 6.790230 2.128380 5.206897 5.660818 6.433848 6.678190 5.887040 6.331505 3.196630 7.731519 1.108902 2.633629 2.186985 2.889224 4.835497 5.650487 6.463862 7.345512 7.676773 6.813275 5.266954 6.645388 7.312094 5.828794 8.296359 7.390230 8.529702 1.778068 0.000000 3.996230 2.578301 5.002578 2.130781 2.584330 3.952840 3.338163 4.131257 3.927038 4.995395 2.753153 6.296568 3.426218 1.100612 4.056942 2.166774 1.944753 4.444005 3.012673 4.220938 5.179754 4.232460 4.014534 4.418419 5.972812 5.186927 6.606646 6.493863 7.107763 4.207829 3.703008 0.000000 4.444597 3.861682 6.208585 2.105235 3.981101 5.335057 5.020195 5.793423 4.991383 6.194999 3.397281 7.326586 2.634558 1.106624 2.943424 2.191434 3.181002 5.711246 4.757343 5.827733 6.834367 5.924301 4.703514 5.439501 7.244765 6.112749 7.619256 7.288644 8.233192 3.685301 2.639619 1.774145 0.000000 4.716532 4.905601 6.578198 2.796586 4.967392 6.326703 6.380270 7.136417 5.316560 6.684706 4.047469 7.306893 2.206899 3.080204 1.106168 4.216087 4.244389 6.740604 6.450228 7.015014 8.053471 7.538940 4.568536 5.701142 7.780688 6.281307 7.555080 6.936029 8.305102 3.119737 2.570602 3.763615 2.390593 0.000000 3.889463 4.439509 5.527342 2.786783 4.558789 5.649049 6.103760 6.684606 4.441555 5.628967 3.514108 6.012340 2.188052 3.768985 1.104300 5.016953 4.148628 6.088550 6.477120 6.646621 7.457965 7.279231 3.460402 4.924240 6.687704 5.051826 6.335080 5.461673 6.985885 2.530316 3.104091 4.303137 3.543025 1.789136 0.000000 4.636917 5.616323 7.151673 3.463862 5.991526 6.866626 7.478894 7.962880 6.113621 7.037122 4.447326 7.698882 2.188837 4.241482 1.106132 5.104482 5.512379 7.096165 7.703726 8.151251 8.830104 8.390584 5.177742 6.654289 8.068855 6.371919 8.093120 7.105169 8.620281 2.546192 2.512061 5.087020 3.820779 1.787462 1.792337 0.000000 4.233543 4.386938 7.238681 2.802452 5.234491 5.542823 5.994912 6.166928 6.407415 6.688380 3.653841 8.469846 3.008177 2.207783 4.173815 1.104695 4.867830 5.415870 5.684807 7.029137 7.253984 5.941927 6.170230 7.150876 7.573591 6.506026 9.031866 8.413808 9.176690 3.638371 2.307419 3.098899 2.569411 4.129401 4.995465 4.710500 0.000000 3.759118 3.287295 6.198250 2.807796 4.228848 4.208779 4.638783 4.614277 5.576093 5.569957 3.050531 7.558512 3.719331 2.189030 5.006992 1.104145 4.122648 4.052016 4.294117 5.724649 5.694820 4.240426 5.623520 6.361672 6.345231 5.624216 8.152660 7.700074 8.147169 4.170121 3.487995 2.509465 3.105096 5.031025 5.537587 5.777100 1.789350 0.000000 5.170633 4.453298 7.249062 3.475352 4.938020 5.604198 5.358614 5.769380 6.341396 6.909663 4.257609 8.598028 4.204794 2.193697 5.123465 1.106186 4.440178 5.664126 4.754071 6.340205 6.864516 5.418822 6.366383 6.909257 7.774778 7.007175 9.019136 8.751504 9.314446 4.992801 3.766059 2.504784 2.523820 4.774845 5.810662 5.858334 1.788446 1.791930 0.000000 C12H23N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:15,16,12,13,14,7,8,9,10,5,6,11,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.1/rA:39O1NNNCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6s7;s3s5;s3s6;s1s2s4;s3;s4;s4;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8282157 0.3660988 0.3201242 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= 10153 NPrTT= 50491 LenC2= 9527 LenP2D= 31271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.30D-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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -709.233433966651 -709.199611447887 0.033822518764 -709.453582956437 -0.253971508550 -709.443957368752 0.009625587685 -709.567086339141 -0.123128970389 -709.598099098097 -0.031012758956 -709.598524780114 -0.000425682017 -709.598619859161 -0.000095079047 -709.598631861745 -0.000012002583 -709.598808788380 -0.000176926635 -709.598809490892 -0.000000702513 -709.598809529488 -0.000000038596 -709.598809838176 -0.000000308688 -709.598809874759 -0.000000036583 -709.598809877540 -0.000000002781 -709.598809877990 -0.000000000450 -709.598809877990 0.000000000000 -709.598809878006 -0.000000000017 -709.598809878 18 7.059874963501e+02 -4.138378020412e+03 1.479522711230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749257. 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 1.63D+02 6.06D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 2.72D+01 1.45D+00. 117 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 4.81D-02 2.52D-02. 117 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 9.57D-06 2.48D-04. 53 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 5.58D-10 2.06D-06. 3 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 2.81D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 524 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.075 2.337 143.344 4.411 -2.501 133.228 251.662 10.199 223.550 10.737 -18.427 249.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3003.400S 2018-04-12T17:05:05.000+02:00 -18.71130 -14.00922 -14.00598 -13.98459 -10.00158 -9.93702 -9.93151 -9.92619 -9.91742 -9.91696 -9.90697 -9.90658 -9.89167 -9.88808 -9.88616 -9.88263 -0.93803 -0.86407 -0.83672 -0.81685 -0.70738 -0.69638 -0.68873 -0.65900 -0.63726 -0.59163 -0.58335 -0.57384 -0.55122 -0.52320 -0.51317 -0.46934 -0.45719 -0.43682 -0.42995 -0.40943 -0.40733 -0.39795 -0.38102 -0.37734 -0.37049 -0.36728 -0.36580 -0.35873 -0.35090 -0.33926 -0.33300 -0.33096 -0.32657 -0.32282 -0.31740 -0.30805 -0.30388 -0.29811 -0.29172 -0.28933 -0.28526 -0.27087 -0.20665 -0.18284 -0.18079 -0.15574 -0.00322 0.06724 0.08090 0.08483 0.09421 0.09593 0.10166 0.10399 0.10818 0.11534 0.12071 0.12323 0.12938 0.13259 0.13754 0.14369 0.14824 0.15097 0.15794 0.16277 0.16951 0.17182 0.17626 0.18029 0.18457 0.18589 0.19169 0.19495 0.19726 0.20230 0.20958 0.21258 0.21845 0.22725 0.23429 0.24347 0.24729 0.25450 0.26172 0.26631 0.27493 0.28194 0.28371 0.28657 0.29195 0.30260 0.30409 0.31644 0.33054 0.34156 0.34752 0.35011 0.35274 0.36001 0.37017 0.37760 0.38484 0.39959 0.40654 0.41138 0.41909 0.42163 0.44604 0.44947 0.45174 0.46355 0.47820 0.48313 0.49302 0.50935 0.52072 0.52784 0.55828 0.56498 0.57433 0.60306 0.63444 0.66621 0.69971 0.70947 0.71738 0.77419 0.79868 0.82373 0.84379 0.85617 0.88364 0.89193 0.89730 0.89906 0.92555 0.92809 0.94347 0.96547 0.96861 0.98880 0.99944 1.01345 1.03469 1.04397 1.06037 1.06909 1.08032 1.08576 1.08831 1.09354 1.10293 1.10698 1.13045 1.15041 1.16424 1.17053 1.18192 1.19458 1.21062 1.22971 1.24541 1.25409 1.28897 1.29659 1.36813 1.40905 1.44452 1.46401 1.51652 1.56593 1.59289 1.74480 22.42089 22.49359 22.52106 22.55091 22.57755 22.58129 22.61887 22.63141 22.65442 22.65722 22.67702 22.69936 31.52477 31.54313 31.56524 41.59398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.302675 -0.180798 -0.061769 -0.183269 -0.134594 -0.128201 -0.441665 -0.423579 -0.413874 -0.434743 0.247175 -0.607969 -0.336471 -0.357361 -0.658314 -0.661382 0.227233 0.260619 0.221564 0.216291 0.209403 0.222772 0.199334 0.219359 0.216548 0.247972 0.217086 0.193222 0.221441 0.267780 0.197402 0.229899 0.206871 0.204329 0.223889 0.213424 0.215466 0.235474 0.212111 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 O N N N C C C C C C C C C C C C -0.302675 -0.180798 -0.061769 -0.183269 0.092638 0.132418 -0.003809 0.008595 0.004820 0.029777 0.247175 0.023780 0.128712 0.079409 -0.016672 0.001669 0.00000 -1.01259951e-01 3.42148742e-01 -1.18645996e+00 1.73075009e+02 2.33709836e+00 1.43344425e+02 4.41144993e+00 -2.50094425e+00 1.33228233e+02 -11.4315 -8.1634 -0.0006 -0.0004 0.0004 2.6139 34.4018 51.2999 54.1319 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3487 51.1049 53.9573 67.6518 86.7602 123.9436 142.8113 162.0065 176.4316 206.4687 220.6290 229.7217 260.0185 300.6283 316.1537 328.3136 335.5544 345.6681 364.0497 406.5006 445.9916 487.7097 492.7353 536.4126 601.8971 662.4016 720.4062 746.7909 757.6053 773.6994 780.0050 796.3933 822.4407 851.3670 864.0871 903.3096 931.1665 935.1712 967.1329 979.4388 999.0163 1025.9432 1035.9979 1064.6708 1067.2945 1071.1317 1076.7179 1083.2412 1099.0179 1109.6666 1114.2500 1150.2228 1169.8181 1182.1883 1195.9076 1201.1398 1203.8979 1223.6955 1243.9443 1263.1831 1269.8100 1287.0558 1288.5915 1298.1280 1311.0369 1315.4613 1336.1899 1340.0713 1342.2157 1358.8229 1371.3945 1383.8527 1385.2127 1401.5584 1429.8309 1451.7560 1457.4883 1463.3171 1466.6870 1468.4874 1469.6651 1471.4906 1477.5249 1479.5264 1485.1122 1485.5946 1487.7423 1554.2581 2836.5988 2860.9698 2909.9232 2975.6559 2977.8078 2983.5607 3005.8021 3007.2529 3009.8815 3011.7180 3018.2064 3025.2986 3060.9650 3069.9780 3072.1657 3072.8419 3077.5975 3079.6835 3083.3573 3083.4701 3090.5879 3098.6063 3101.6038 3.0307 2.8148 2.7285 2.8715 6.4217 3.3413 2.8112 1.8888 2.1215 1.1891 1.2184 1.2715 2.1444 2.8413 2.4780 2.3423 2.2225 2.8100 2.9190 3.3339 2.8726 3.5685 3.5034 3.4730 3.3785 3.8477 7.2995 4.7574 4.7774 1.2478 1.2784 1.5558 2.4897 2.6348 2.4179 2.7359 2.0073 1.7459 2.3575 1.7645 2.4994 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