Gaussian 09 GINC-KIMIK2132 CBGUSER 000034461 EM64L-G09RevD.01 2-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 266.19009999999986 0 1 AuxInfo=1/0/N:21,15,16,19,8,9,14,13,18,11,17,6,12,7,10,20,5,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,20.1/rA:48OO1NNNCC3CCC3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s3;s3;s1s7;s7;s11;s10;s12s13;s8;s9;s12;s1;s18;s2s4s17;s19;s6;s6;s8;s8;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11340.inp" -scrdir="/scratch/" chk=000034461.chk nprocshared=8 mem=31GB #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 000034461 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 10 18 20 6 8 9 5 20 46 47 48 7 22 23 10 11 15 24 25 16 26 27 13 12 28 14 17 14 29 30 31 32 33 34 35 36 20 37 38 19 39 40 21 41 42 43 44 45 1.3625 1.4262 1.2289 1.4624 1.4625 1.4624 1.3798 1.3851 1.015 1.0192 1.0191 1.5055 1.0938 1.0985 1.3948 1.3948 1.5193 1.0947 1.0972 1.5193 1.0976 1.0966 1.3949 1.3949 1.0875 1.395 1.4912 1.3949 1.0862 1.0868 1.0949 1.0939 1.0965 1.0945 1.0952 1.096 1.5228 1.0972 1.0979 1.5209 1.096 1.0959 1.5182 1.0964 1.0965 1.0948 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 10 6 6 8 5 5 20 4 4 47 3 3 3 7 7 22 6 6 10 3 3 3 15 15 24 3 3 3 16 16 26 1 1 7 7 7 12 11 11 14 10 10 14 12 12 13 8 8 8 31 31 32 9 9 9 34 34 35 12 12 12 20 20 37 1 1 1 19 19 39 18 18 18 21 21 41 2 2 4 19 19 19 43 43 44 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 18 8 9 9 20 46 46 47 48 48 7 22 23 22 23 23 10 11 11 15 24 25 24 25 25 16 26 27 26 27 27 7 13 13 12 28 28 14 17 17 14 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 38 37 38 38 19 39 40 39 40 40 21 41 42 41 42 42 4 17 17 43 44 45 44 45 45 117.0235 110.4548 110.4567 110.4578 119.0652 117.9175 123.0172 106.8599 106.865 106.0172 111.8733 113.5977 110.8186 103.4324 111.345 105.407 120.7125 119.295 119.9925 111.1804 110.7217 112.0601 105.139 109.8481 107.6067 111.1824 111.9118 109.7416 109.1318 107.5432 107.1543 120.7512 119.2398 120.0089 120.0101 120.1326 119.8572 119.9944 120.0262 119.9794 119.9956 121.1754 118.8195 119.9984 120.6748 119.3267 112.234 112.9112 109.2612 109.1726 106.9591 105.9435 112.5064 112.0486 109.3688 109.0648 106.3839 107.177 113.8138 109.5309 110.2605 110.8702 107.0316 104.9375 108.8592 110.3464 109.8975 108.8421 110.4977 108.3882 111.8406 109.6069 109.656 109.7095 109.8835 105.9738 125.3557 122.7924 111.8496 110.9618 111.0331 110.2764 108.3264 108.0704 108.066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 20 20 46 46 5 5 46 46 3 3 22 22 23 23 6 6 11 11 6 6 10 10 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 7 7 7 7 28 28 11 11 17 17 11 11 11 14 14 14 10 10 29 29 12 12 37 37 38 38 1 1 1 39 39 39 40 40 40 18 18 18 41 41 41 42 42 42 1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 20 20 20 20 7 7 7 7 7 7 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 17 17 14 14 14 14 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 7 13 19 39 40 7 22 23 7 22 23 15 24 25 15 24 25 16 26 27 16 26 27 47 48 47 48 2 17 2 17 10 11 10 11 10 11 1 13 1 13 12 28 12 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 29 14 29 14 17 14 17 13 30 13 30 20 37 38 20 37 38 12 30 12 30 2 4 2 4 2 4 21 41 42 21 41 42 21 41 42 43 44 45 43 44 45 43 44 45 119.9592 -59.9918 -179.1511 61.4648 -58.009 157.5033 40.8537 -77.5884 -79.998 163.3524 44.9103 -60.0052 -176.4949 63.356 177.4968 61.0071 -59.1421 179.9973 -57.6767 61.147 -57.5057 64.8203 -176.3561 -122.7428 124.1065 57.1348 -56.0159 -0.0017 -179.4557 -179.8727 0.6733 -44.9694 135.0074 77.6719 -102.3513 -169.5853 10.3915 0.0121 179.9627 -179.9646 -0.014 -179.9621 -0.0273 0.0149 179.9496 -43.8661 80.0484 -162.3328 75.9976 -160.088 -42.4691 -168.4836 -44.5692 73.0496 76.1817 -47.1358 -165.8292 -47.7393 -171.0568 70.2498 -163.6572 73.0253 -45.6681 179.9601 -1.1676 0.0088 178.881 -0.0106 -179.971 -179.9455 0.0941 0.0054 -179.8572 179.9658 0.1032 -89.9996 145.2688 30.2776 90.04 -34.6916 -149.6828 -0.0045 179.8599 -178.9032 0.9612 59.9961 -120.5337 -175.9927 3.4775 -62.082 117.3882 -179.385 58.7132 -57.2281 -59.0678 179.0304 63.0891 59.8411 -62.0608 -178.0021 -60.1421 60.3928 -179.8544 61.7008 -177.7644 -58.0115 177.8315 -61.6336 58.1192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 288 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 14089 LenP2D= 43612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00158 0.00471 0.00500 0.00526 0.00610 0.00700 0.00866 0.00889 0.00995 0.01295 0.01510 0.01623 0.01673 0.01738 0.01864 0.01980 0.02139 0.02154 0.02156 0.02161 0.02175 0.02332 0.02831 0.02981 0.03414 0.03456 0.03755 0.04253 0.04440 0.04947 0.04985 0.05432 0.05495 0.05531 0.05585 0.05602 0.05622 0.05677 0.05703 0.05730 0.05760 0.06013 0.06447 0.06619 0.08266 0.09586 0.09751 0.09930 0.10130 0.11442 0.12073 0.12881 0.13022 0.13252 0.13487 0.13768 0.14917 0.15858 0.15896 0.15975 0.15992 0.15998 0.16000 0.16003 0.16007 0.16026 0.16040 0.16079 0.16139 0.16170 0.16512 0.19072 0.19644 0.21273 0.21919 0.22088 0.22137 0.22343 0.22740 0.23354 0.24271 0.24419 0.24776 0.24958 0.25060 0.25297 0.25635 0.27705 0.29925 0.30363 0.30561 0.30631 0.31068 0.31717 0.33123 0.33358 0.33741 0.33916 0.33974 0.34000 0.34048 0.34063 0.34111 0.34118 0.34134 0.34159 0.34194 0.34212 0.34251 0.34278 0.34290 0.34299 0.34302 0.34386 0.34522 0.34783 0.35049 0.35118 0.35223 0.35614 0.37139 0.38564 0.39386 0.40309 0.42324 0.44475 0.45102 0.45216 0.46200 0.46485 0.47068 0.48222 0.50376 0.51053 0.53359 0.59206 0.89869 RFO step: Lambda=-1.83907604D-07. 1 2 3 0.00176044 0.00000231 0.00000000 0.00000159 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A79 A80 A81 A82 A83 A84 A85 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 2.67516 2.81978 2.39521 2.83420 2.82097 2.82130 2.68652 2.62715 1.92913 1.94718 1.94638 2.87295 2.08517 2.11533 2.69217 2.67346 2.91090 2.08724 2.11840 2.91045 2.11696 2.08574 2.66897 2.67878 2.07252 2.67492 2.88574 2.66838 2.06977 2.07331 2.08646 2.08702 2.09006 2.08836 2.08727 2.08978 2.90556 2.08923 2.08995 2.89082 2.10025 2.09517 2.91944 2.09031 2.09085 2.09096 2.09080 2.08748 2.00228 1.92776 1.95156 1.95207 2.14535 2.01353 2.12100 1.92236 1.92496 1.92223 1.99082 1.86976 1.92704 1.89205 1.89999 1.88071 2.11636 2.10550 2.06046 1.98563 1.87890 1.93186 1.89096 1.91312 1.85825 1.97261 1.93905 1.87833 1.91927 1.89294 1.85693 2.10469 2.07189 2.10439 2.13055 2.07981 2.07267 2.07195 2.10031 2.11093 2.09948 2.07007 2.11335 2.09929 2.09461 2.08918 1.92538 1.96094 1.92077 1.88387 1.89298 1.87791 1.96560 1.92142 1.92022 1.88517 1.87499 1.89446 1.95540 1.92291 1.92172 1.93480 1.85210 1.87396 1.87103 1.90000 1.88420 1.93774 1.95536 1.91354 1.94824 1.89496 1.90486 1.92357 1.92614 1.86383 2.12451 2.15306 2.00556 1.94056 1.94315 1.93589 1.87955 1.88184 1.88016 1.61455 -1.59822 3.10512 1.00767 -1.06840 2.95288 0.85905 -1.18435 -1.14438 3.04497 1.00158 -1.30863 2.87897 0.85458 2.78891 0.69333 -1.33106 2.81445 -1.30157 0.72479 -1.29631 0.87086 2.89722 -0.96168 1.16366 2.09375 -2.06409 -0.03312 3.09647 -3.08337 0.04623 -1.38362 1.80322 0.69764 -2.39871 2.73897 -0.35739 -0.04507 -3.11415 3.05241 -0.01666 3.12311 -0.03753 0.02534 -3.13531 -1.02881 1.07409 -3.11693 1.05995 -3.12033 -1.02817 3.08106 -1.09923 0.99293 1.11514 -0.98978 -3.07690 -1.06282 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0.00045 0.00036 -0.00012 -0.00013 0.00002 0.00017 0.00011 -0.00003 -0.00014 0.00003 -0.00001 -0.00001 -0.00005 0.00008 -0.00004 0.00008 0.00002 -0.00008 -0.00024 -0.00002 0.00020 -0.00005 0.00014 0.00000 -0.00022 0.00017 0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00006 0.00000 -0.00002 -0.00008 0.00012 -0.00025 0.00003 0.00009 -0.00005 0.00011 0.00008 -0.00021 0.00000 0.00003 0.00002 0.00007 0.00012 -0.00015 0.00014 -0.00018 0.00005 0.00014 -0.00002 0.00006 0.00004 -0.00013 -0.00002 0.00006 -0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00110 0.00117 -0.00074 -0.00079 -0.00075 -0.00124 -0.00131 -0.00124 -0.00105 -0.00112 -0.00106 -0.00143 -0.00155 -0.00147 -0.00176 -0.00187 -0.00180 -0.00116 -0.00142 -0.00131 -0.00084 -0.00110 -0.00099 -0.00192 -0.00153 -0.00114 -0.00075 0.00015 -0.00007 -0.00072 -0.00093 0.00089 0.00066 0.00091 0.00068 0.00079 0.00056 -0.00023 -0.00030 -0.00001 -0.00008 0.00031 0.00039 0.00009 0.00017 -0.00164 -0.00168 -0.00157 -0.00153 -0.00156 -0.00145 -0.00157 -0.00161 -0.00150 -0.00211 -0.00189 -0.00207 -0.00187 -0.00165 -0.00183 -0.00192 -0.00171 -0.00189 0.00000 -0.00015 0.00006 -0.00010 -0.00007 -0.00001 -0.00016 -0.00009 0.00005 0.00012 -0.00002 0.00006 0.00041 0.00055 0.00038 0.00047 0.00061 0.00045 -0.00004 -0.00012 0.00012 0.00004 0.00203 0.00225 0.00188 0.00210 0.00207 0.00228 0.00005 0.00001 0.00007 0.00016 0.00013 0.00018 0.00027 0.00024 0.00030 0.00000 0.00001 0.00003 0.00007 0.00009 0.00010 0.00008 0.00009 0.00011 2.67519 2.81980 2.39518 2.83408 2.82090 2.82120 2.68588 2.62722 1.92916 1.94711 1.94631 2.87301 2.08520 2.11534 2.69206 2.67348 2.91086 2.08730 2.11838 2.91045 2.11696 2.08576 2.66899 2.67879 2.07253 2.67494 2.88582 2.66838 2.06978 2.07331 2.08649 2.08701 2.09009 2.08839 2.08725 2.08979 2.90560 2.08922 2.08991 2.89082 2.10025 2.09514 2.91946 2.09031 2.09085 2.09095 2.09080 2.08748 2.00228 1.92794 1.95175 1.95200 2.14553 2.01382 2.12060 1.92281 1.92532 1.92212 1.99069 1.86978 1.92721 1.89216 1.89996 1.88057 2.11639 2.10550 2.06045 1.98558 1.87897 1.93182 1.89104 1.91314 1.85817 1.97237 1.93904 1.87852 1.91922 1.89307 1.85693 2.10446 2.07206 2.10444 2.13054 2.07983 2.07266 2.07197 2.10026 2.11096 2.09945 2.07009 2.11335 2.09927 2.09460 2.08920 1.92542 1.96089 1.92077 1.88385 1.89289 1.87803 1.96535 1.92145 1.92031 1.88512 1.87509 1.89454 1.95519 1.92291 1.92176 1.93482 1.85217 1.87408 1.87089 1.90014 1.88402 1.93778 1.95550 1.91353 1.94830 1.89500 1.90474 1.92355 1.92620 1.86382 2.12456 2.15303 2.00552 1.94056 1.94316 1.93587 1.87955 1.88183 1.88018 1.61566 -1.59705 3.10438 1.00688 -1.06915 2.95165 0.85774 -1.18559 -1.14543 3.04385 1.00052 -1.31006 2.87742 0.85311 2.78715 0.69145 -1.33286 2.81329 -1.30299 0.72348 -1.29715 0.86975 2.89622 -0.96360 1.16213 2.09261 -2.06484 -0.03298 3.09641 -3.08409 0.04529 -1.38273 1.80388 0.69856 -2.39803 2.73975 -0.35683 -0.04530 -3.11445 3.05241 -0.01674 3.12342 -0.03714 0.02543 -3.13513 -1.03045 1.07241 -3.11850 1.05842 -3.12190 -1.02962 3.07948 -1.10084 0.99144 1.11304 -0.99167 -3.07897 -1.06468 3.11379 1.02649 -3.08872 1.08976 -0.99754 -3.07011 0.04578 0.00037 3.11625 -0.01724 3.12473 -3.13994 0.00203 -0.00001 -3.12564 3.14120 0.01557 -1.09469 3.02597 0.96209 2.04729 -0.11524 -2.17912 0.00821 3.13389 -3.10702 0.01866 1.21802 -1.91115 -2.90933 0.24470 -0.87981 2.27422 3.12757 1.00368 -1.02176 -1.08228 3.07701 1.05158 1.06379 -1.06011 -3.08554 -1.03836 1.05749 -3.13220 1.06895 -3.11838 -1.02489 3.12334 -1.06399 1.02950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000022 0.008191 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.493529e-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 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 10 18 20 6 8 9 5 20 46 47 48 7 22 23 10 11 15 24 25 16 26 27 13 12 28 14 17 14 29 30 31 32 33 34 35 36 20 37 38 19 39 40 21 41 42 43 44 45 1.4156 1.4922 1.2675 1.4998 1.4928 1.493 1.4216 1.3902 1.0208 1.0304 1.03 1.5203 1.1034 1.1194 1.4246 1.4147 1.5404 1.1045 1.121 1.5401 1.1202 1.1037 1.4124 1.4176 1.0967 1.4155 1.5271 1.412 1.0953 1.0971 1.1041 1.1044 1.106 1.1051 1.1045 1.1059 1.5376 1.1056 1.106 1.5298 1.1114 1.1087 1.5449 1.1061 1.1064 1.1065 1.1064 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 A85 10 6 6 8 5 5 20 4 4 47 3 3 3 7 7 22 6 6 10 3 3 3 15 15 24 3 3 3 16 16 26 1 1 7 7 7 12 11 11 14 10 10 14 12 12 13 8 8 8 31 31 32 9 9 9 34 34 35 12 12 12 20 20 37 1 1 1 19 19 39 18 18 18 21 21 41 2 2 4 19 19 19 43 43 44 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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107.2023 108.8619 107.9565 111.024 112.034 109.638 111.6257 108.5733 109.1406 110.2125 110.3598 106.7898 121.7252 123.361 114.91 111.1856 111.3342 110.9182 107.6902 107.8216 107.7255 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 20 20 46 46 5 5 46 46 3 3 22 22 23 23 6 6 11 11 6 6 10 10 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 7 7 7 7 28 28 11 11 17 17 11 11 11 14 14 14 10 10 29 29 12 12 37 37 38 38 1 1 1 39 39 39 40 40 40 18 18 18 41 41 41 42 42 1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 10 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 20 20 20 20 7 7 7 7 7 7 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 17 17 14 14 14 14 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 7 13 19 39 40 7 22 23 7 22 23 15 24 25 15 24 25 16 26 27 16 26 27 47 48 47 48 2 17 2 17 10 11 10 11 10 11 1 13 1 13 12 28 12 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 29 14 29 14 17 14 17 13 30 13 30 20 37 38 20 37 38 12 30 12 30 2 4 2 4 2 4 21 41 42 21 41 42 21 41 42 43 44 45 43 44 45 43 44 92.5071 -91.5714 177.9103 57.7355 -61.2147 169.1877 49.2198 -67.8581 -65.568 174.4641 57.3862 -74.9793 164.9527 48.9637 159.7927 39.7247 -76.2643 161.2559 -74.5745 41.5273 -74.2732 49.8964 165.9982 -55.1004 66.6729 119.9629 -118.2638 -1.8979 177.4149 -176.6641 2.6487 -79.2754 103.3166 39.9721 -137.4359 156.9312 -20.4768 -2.5824 -178.4276 174.8905 -0.9548 178.9412 -2.1505 1.4519 -179.6398 -58.9465 61.541 -178.5871 60.7306 -178.782 -58.9101 176.5315 -62.9811 56.8908 63.8929 -56.7102 -176.2933 -60.8949 178.502 58.9189 -176.8606 62.5363 -57.0469 -175.9045 2.6313 0.0178 178.5535 -0.9835 179.0345 -179.8962 0.1219 -0.0032 -179.0931 179.9786 0.8888 -62.7447 173.3442 55.1017 117.2737 -6.6374 -124.8798 0.4729 179.5656 -178.026 1.0667 69.671 -109.6292 -166.7999 13.8999 -50.5277 130.1721 179.1941 57.5058 -58.5463 -62.0189 176.2927 60.2406 60.9351 -60.7533 -176.8054 -59.4937 60.5891 -179.4636 61.2423 -178.6749 -58.7276 178.9498 -60.9674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:21,15,16,19,8,9,14,13,18,11,17,6,12,7,10,20,5,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,20.1/rA:48OO1NNNCC3CCC3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s3;s3;s1s7;s7;s11;s10;s12s13;s8;s9;s12;s1;s18;s2s4s17;s19;s6;s6;s8;s8;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.510173 0.000000 2.727933 6.187200 0.000000 7.324551 2.323477 7.775854 0.000000 8.296103 2.774005 8.588342 1.379778 0.000000 2.863083 5.469908 1.462368 6.977587 7.930265 0.000000 2.396941 4.576804 2.458793 5.741814 6.771228 1.505544 0.000000 3.683697 7.498038 1.462474 9.164966 9.987536 2.402530 3.713516 0.000000 3.693294 5.657442 1.462409 7.470546 8.077925 2.402504 3.096376 2.402607 0.000000 1.362462 5.263992 2.934248 6.024883 7.052029 2.521377 1.394849 4.172092 3.666097 0.000000 3.665563 3.427195 3.622809 4.577443 5.660481 2.503435 1.394810 4.862018 3.908031 2.415825 0.000000 4.152127 3.050456 4.771615 3.502529 4.702409 3.789335 2.416091 6.091377 4.980951 2.789745 1.394910 0.000000 2.378818 5.027043 4.272345 5.255069 6.309107 3.801217 2.416117 5.556201 4.793470 1.394917 2.789743 2.416107 0.000000 3.653884 4.008586 5.033136 3.949627 5.098550 4.295368 2.789899 6.381300 5.353739 2.416020 2.416046 1.394979 1.394924 0.000000 3.631694 8.330729 2.460213 9.775444 10.738674 2.882062 4.055872 1.519288 3.758446 4.312916 5.282413 6.442857 5.675096 6.607692 0.000000 4.363598 6.830719 2.460213 8.603209 9.081158 3.758892 4.431648 2.856944 1.519316 4.683142 5.337428 6.295080 5.750749 6.474550 4.243159 0.000000 5.643315 2.419899 6.060059 2.409861 3.706330 5.002249 3.781903 7.350006 6.105539 4.280945 2.500237 1.491200 3.781582 2.499708 7.755112 7.448434 0.000000 1.426175 6.961786 3.304142 7.732170 8.539934 3.897320 3.462714 4.229116 3.884873 2.378235 4.632906 4.960278 2.965594 4.274253 4.410603 4.102291 6.412307 0.000000 2.397817 8.427020 3.884515 9.251343 10.056086 4.727745 4.653220 4.326746 4.603604 3.670639 5.943895 6.389866 4.355641 5.714058 4.257810 4.457012 7.863720 1.520934 0.000000 6.411654 1.228860 6.560600 1.385126 2.383122 5.714379 4.585909 7.911222 6.261951 5.090566 3.355900 2.525123 4.585824 3.355685 8.559027 7.482841 1.522778 6.935453 8.435930 0.000000 3.754536 9.202275 5.004792 9.971315 10.629630 6.010868 5.895306 5.421606 5.401062 4.887722 7.108012 7.445123 5.365896 6.675589 5.539812 4.885199 8.869882 2.517149 1.518151 9.261299 0.000000 3.016956 6.254852 2.148417 7.597284 8.653783 1.093845 2.056276 2.572763 3.365792 2.852396 3.021473 4.235515 4.116593 4.674191 2.444582 4.588382 5.437325 4.255806 4.890084 6.363051 6.301675 0.000000 3.934405 5.156441 2.118285 6.897349 7.790459 1.098512 2.162716 2.813367 2.554795 3.428008 2.602933 3.993393 4.574253 4.798104 3.493604 4.005320 4.957568 4.900818 5.755179 5.554602 6.974755 1.744046 0.000000 4.080850 8.170154 2.114256 9.846190 10.589927 3.361513 4.526784 1.094682 2.672035 4.777963 5.721286 6.878365 6.116100 7.046182 2.091712 2.492177 8.172400 4.281704 4.102370 8.632251 4.962989 3.607352 3.797238 0.000000 4.626096 7.552945 2.132574 9.386536 10.175179 2.711603 4.175286 1.097160 2.678356 4.907027 5.112077 6.440465 6.278935 6.937270 2.154975 3.225785 7.561092 5.241191 5.416918 8.070030 6.475411 2.883827 2.685324 1.768805 0.000000 4.608269 5.559663 2.131048 7.581569 8.143879 2.664844 3.548890 2.721523 1.097598 4.416265 4.092134 5.272957 5.528324 5.891778 4.135284 2.146189 6.215500 4.945677 5.660440 6.300716 6.478871 3.597906 2.342494 3.112841 2.534585 0.000000 3.566801 4.781759 2.103471 6.513158 7.074202 2.659270 2.787164 3.355599 1.096614 3.264953 3.393692 4.261084 4.159284 4.587854 4.557441 2.124922 5.343610 3.660336 4.675717 5.369443 5.398511 3.721975 2.848880 3.656583 3.700169 1.765588 0.000000 4.549402 3.266937 3.918985 4.748340 5.761946 2.703189 2.156628 5.006056 4.061760 3.402281 1.087489 2.153788 3.877230 3.400639 5.520113 5.561786 2.704967 5.534478 6.778058 3.413560 7.951722 3.211751 2.342699 5.929113 5.019295 3.948163 3.672307 0.000000 2.635610 5.892195 4.964565 5.855408 6.849799 4.685528 3.408109 6.175069 5.514499 2.166628 3.875664 3.392276 1.086195 2.141589 6.188085 6.274494 4.640146 2.868635 4.126022 5.381117 4.980890 4.928096 5.545281 6.612718 7.003691 6.354215 4.893862 4.963118 0.000000 4.523821 4.298345 6.085903 3.624274 4.751920 5.382121 3.876622 7.442677 6.348702 3.396317 3.405424 2.161921 2.147537 1.086778 7.643360 7.402119 2.718093 4.984893 6.405918 3.428076 7.243302 5.737085 5.865767 8.072910 8.017839 6.896853 5.517353 4.304068 2.450875 0.000000 2.884308 8.366170 2.637290 9.602720 10.598610 3.072699 3.893004 2.183091 4.022611 3.796997 5.222320 6.217199 5.079038 6.157524 1.094890 4.453707 7.615316 3.638730 3.372383 8.474113 4.740417 2.624342 3.936982 2.559598 3.075697 4.630721 4.642206 5.664949 5.441815 7.135892 0.000000 4.012807 8.206415 2.918657 9.620042 10.654669 2.788874 3.979959 2.190666 4.238084 4.440437 5.046531 6.242926 5.763979 6.546138 1.093947 4.995513 7.460034 5.041641 5.070619 8.379451 6.445368 2.028252 3.242959 3.018571 2.443435 4.437156 4.970059 5.166100 6.372273 7.586085 1.783879 0.000000 4.556481 9.371363 3.380265 10.860894 11.805515 3.940189 5.149081 2.146992 4.525856 5.357731 6.370215 7.539246 6.705558 7.683253 1.096484 4.740026 8.846766 5.177604 4.743390 9.636564 5.889101 3.495712 4.450575 2.295596 2.567465 4.842299 5.420965 6.566685 7.150265 8.708908 1.761086 1.748707 0.000000 5.068543 7.669248 2.882336 9.540376 10.028111 4.197479 5.139952 2.714533 2.186182 5.489592 6.074018 7.147279 6.657696 7.402672 4.118217 1.094522 8.286965 4.898478 5.006613 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3.688520 4.230475 5.033050 4.691766 5.675404 5.346482 6.735476 1.795541 0.000000 5.135040 7.098204 2.109121 8.690345 9.018845 3.386765 4.632239 1.104521 2.542537 5.336404 5.524905 6.801471 6.640940 7.275913 2.159551 2.679284 7.894531 4.757386 5.251527 7.753405 5.496618 3.641888 3.678585 0.000000 5.024754 6.711237 2.160426 8.538544 9.043654 2.638464 4.128572 1.121010 2.881812 5.081754 4.926160 6.321832 6.434720 6.960467 2.188314 3.795423 7.353514 5.167960 5.715140 7.401009 6.371830 2.767239 2.503989 1.782893 0.000000 5.361045 4.562662 2.165196 6.392549 6.652594 2.877003 3.661736 2.675330 1.120248 4.830767 3.859402 5.093927 5.862574 5.971480 4.193127 2.192097 5.818995 5.380839 6.465887 5.405224 7.006014 3.803564 2.676119 2.692892 2.651454 0.000000 4.318694 3.704426 2.108263 5.080832 5.488028 2.556913 2.568536 3.395803 1.103726 3.543214 2.681636 3.682974 4.347904 4.403414 4.637714 2.160236 4.546537 4.343287 5.684798 4.214542 6.301917 3.607371 2.811500 3.612917 3.753042 1.780764 0.000000 4.630592 2.661878 3.623664 4.309772 5.206094 2.746690 2.171755 4.787009 3.371719 3.430194 1.096728 2.169807 3.905361 3.427043 5.822514 4.753224 2.739778 5.421192 6.761978 2.996320 7.820781 3.650912 2.398075 5.439069 4.683453 3.407224 2.629953 0.000000 2.632226 6.406007 5.366390 6.156550 7.269147 4.727567 3.445317 6.623877 5.920558 2.162330 3.903388 3.450943 1.095277 2.188738 6.680406 6.608981 4.747285 3.327566 4.368597 5.714866 5.493922 4.791898 5.550110 7.318344 7.222391 6.800221 5.274011 5.000095 0.000000 4.605947 4.878231 6.252908 4.118577 5.399655 5.466229 3.946311 7.675657 6.314719 3.440682 3.436264 2.181967 2.175500 1.097147 8.159420 7.137130 2.773046 5.373867 6.667290 3.862269 7.727908 5.900426 5.911884 8.331485 8.054932 6.972394 5.356770 4.337814 2.521278 0.000000 3.862312 8.330643 2.802975 9.569659 10.145054 3.597179 4.624527 2.184677 4.043806 4.703337 5.928583 7.039936 6.027406 7.069355 1.104108 4.253328 8.419016 3.340227 3.186877 8.665877 3.512816 3.193887 4.362761 2.503746 3.108054 4.634440 4.789306 6.249993 6.392069 8.079937 0.000000 3.663982 8.034523 2.853762 9.453722 10.195405 2.903796 4.114024 2.210541 4.295436 4.386191 5.382579 6.580632 5.775604 6.733721 1.104401 5.061237 7.925586 3.856185 3.835399 8.374618 4.711196 2.112813 3.447532 3.100096 2.576548 4.651716 4.921636 5.624513 6.248655 7.782944 1.786017 0.000000 5.183638 8.889439 3.484330 10.452636 11.007004 4.105693 5.467858 2.182731 4.625991 5.873348 6.643341 7.921428 7.273389 8.183208 1.106011 5.014164 9.190190 4.988960 4.829182 9.406137 5.213924 3.633453 4.469327 2.488757 2.503417 4.810352 5.530354 6.715983 7.764970 9.248807 1.793220 1.783674 0.000000 5.785530 6.486016 2.862314 7.826159 7.872400 4.307547 5.061348 2.922473 2.214182 5.713188 5.663048 6.717433 6.756385 7.199256 4.037819 1.105110 7.637799 5.124072 5.915843 7.153092 5.870174 4.936114 4.653742 2.114361 3.570586 2.572187 3.102742 5.577084 7.434822 8.143106 3.964826 4.930755 4.501228 0.000000 4.774569 5.892969 2.768843 6.783876 6.919513 4.037679 4.274838 3.553039 2.181892 4.614696 4.882365 5.673616 5.440298 5.914528 4.452432 1.104534 6.678638 3.974596 5.007764 6.276980 4.987389 4.719681 4.673282 3.187143 4.407635 3.109316 2.513689 5.089720 6.019523 6.767001 4.106487 5.129442 5.225345 1.787782 0.000000 6.118457 5.199961 3.475657 6.374840 6.243490 4.628339 4.938605 4.125327 2.182012 5.662064 5.129991 5.958268 6.423265 6.552404 5.406579 1.105863 6.623028 5.582668 6.697588 5.873559 6.760664 5.522312 4.873580 3.615466 4.620262 2.520813 2.477277 4.978733 7.178656 7.381546 5.355574 6.114997 6.037651 1.782216 1.794400 0.000000 6.246459 3.350368 6.842600 2.542053 3.961406 5.996555 4.648026 8.234281 6.527401 4.865220 3.461663 2.172265 4.053425 2.645361 9.052827 7.490000 1.105571 7.071578 8.484758 2.190147 9.544090 6.673848 6.021182 8.842279 8.354560 6.851669 5.473032 3.804218 4.753868 2.396246 9.199672 8.738782 10.076065 8.531718 7.430842 7.475210 0.000000 6.233533 2.697997 6.241028 3.217563 4.480077 5.244425 4.184646 7.477103 5.939704 4.855627 2.828973 2.171687 4.507075 3.307349 8.389171 7.139320 1.105955 7.201811 8.581773 2.128696 9.731309 5.945687 4.965693 8.144101 7.375304 6.010667 4.999864 2.727301 5.427582 3.574752 8.740896 8.043304 9.323211 8.085481 7.319445 7.161667 1.781988 0.000000 2.129330 7.220985 4.137785 7.378151 8.115507 4.321489 3.759885 5.143454 4.817407 2.699343 4.803016 5.043880 3.080360 4.300926 5.005316 4.964225 6.472036 1.111405 2.189813 6.926229 2.824879 4.334611 5.414636 5.548373 6.076117 5.895729 4.608391 5.717292 2.910785 4.947482 4.334980 4.954849 6.029169 5.543456 4.113075 5.732148 6.807875 7.207064 0.000000 2.115626 6.791764 2.512006 7.498365 8.140050 3.069505 3.131633 3.359819 3.399738 2.710226 4.368374 5.097722 3.754018 4.832155 3.319742 3.610786 6.529684 1.108716 2.200450 6.816524 2.830235 3.117379 4.158742 3.745679 4.347855 4.431060 3.539231 5.036229 4.046561 5.733965 2.719665 3.471643 4.354675 4.017489 2.962549 4.567028 7.133196 7.110898 1.814585 0.000000 2.631253 8.912028 4.128834 9.681784 10.477313 4.288844 4.641332 4.251538 5.451387 3.980962 6.044773 6.788235 5.012828 6.337696 3.215963 5.785288 8.305733 2.154449 1.106143 8.892186 2.188861 3.623054 5.299887 4.818158 5.099601 6.281020 5.770201 6.735088 4.972729 7.183290 2.518181 2.935456 3.961316 5.862677 5.262875 6.844643 8.842427 8.723670 3.090101 2.526577 0.000000 2.648824 9.233647 5.257121 9.587538 10.454492 5.241247 5.078533 5.739352 6.411244 3.976209 6.359098 6.748013 4.542585 5.951107 4.911103 6.693304 8.259873 2.162009 1.106431 8.972084 2.190958 4.694894 6.314571 6.294610 6.607665 7.364586 6.465257 7.247118 4.124741 6.585598 4.187389 4.572059 5.723618 6.973322 5.969887 7.651657 8.586103 8.799461 2.518380 3.102109 1.776176 0.000000 4.163843 9.296973 4.567454 9.904606 10.403022 5.418645 5.743530 4.686457 5.416830 5.183470 7.010650 7.699055 6.063948 7.270919 4.027637 5.035174 9.128269 2.808913 2.201489 9.349568 1.106486 5.192398 6.447802 4.680463 5.777072 6.365961 5.841955 7.638448 6.011723 8.050643 2.937963 4.439045 4.625998 4.960702 4.256569 5.989703 9.667641 9.747239 3.195202 2.643492 2.554630 3.115771 0.000000 4.180210 9.614310 5.618433 9.818946 10.386699 6.209410 6.110444 6.079120 6.392252 5.185936 7.291541 7.670264 5.685474 6.941266 5.486522 6.066591 9.093327 2.819772 2.203301 9.433035 1.106402 5.998665 7.314760 6.200484 7.154319 7.447998 6.539060 8.102581 5.333368 7.525663 4.461248 5.664905 6.211451 6.244269 5.113851 6.907052 9.439405 9.822475 2.648501 3.205871 3.115377 2.557418 1.786741 0.000000 4.625544 10.610323 5.922774 11.092099 11.721296 6.477819 6.705238 5.984088 6.962315 5.889320 8.036146 8.613431 6.633444 7.977175 4.991045 6.754841 10.104472 3.505278 2.196717 10.535551 1.104647 6.006955 7.532352 6.151975 6.993514 7.900713 7.315634 8.774458 6.331873 8.664895 3.961254 5.108905 5.484225 6.699900 5.977139 7.728458 10.537714 10.698347 3.835343 3.839722 2.533657 2.537640 1.786820 1.785658 0.000000 7.387400 3.240885 7.504311 1.020850 2.075261 7.067802 5.808810 8.941826 6.802653 6.043560 4.674666 3.593074 5.260830 3.987807 9.935901 7.379490 2.625006 7.823646 9.321115 2.111631 10.094901 7.925958 7.149808 9.305017 9.170723 7.148158 5.703963 4.876764 5.878604 3.666333 9.962755 9.853143 10.954341 8.473663 7.281077 7.070359 2.264105 3.468520 7.364959 7.725043 9.823715 9.545874 10.089755 9.824825 11.161626 0.000000 7.928007 2.781928 6.920920 2.022797 1.030402 6.971941 6.136329 8.208054 5.771846 6.702189 5.153110 4.748986 6.407856 5.467492 9.453070 5.967558 4.138063 8.008834 9.522571 2.723417 10.015446 8.013531 6.973799 8.264794 8.433650 5.956442 4.829582 5.010712 7.169155 5.599517 9.486382 9.664221 10.354784 6.985902 6.065621 5.309627 4.462222 4.849056 7.645876 7.550245 9.966721 10.033501 9.717063 9.792541 11.118717 2.753004 0.000000 8.998366 2.901108 8.042516 2.024244 1.029979 7.869857 7.007491 9.297462 6.935431 7.670399 5.801806 5.270621 7.289590 6.136406 10.577617 7.346455 4.204473 9.288895 10.817106 2.797393 11.446998 8.899529 7.686931 9.442930 9.362100 6.939889 5.982408 5.500331 8.088794 6.140841 10.731563 10.693323 11.461815 8.337059 7.561023 6.699307 4.403559 4.642478 8.977676 8.880872 11.199050 11.270169 11.189608 11.268041 12.543774 2.745827 1.689164 0.000000 0.4280581 0.1583538 0.1375399 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= 252 253 253 253 253 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 14192 LenP2D= 43715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.30D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -938.772652366233 -938.696241248613 0.076411117620 -939.071510254696 -0.375269006083 -939.071575165267 -0.000064910571 -939.229705319802 -0.158130154535 -939.274105125967 -0.044399806165 -939.275327393412 -0.001222267445 -939.275762253512 -0.000434860101 -939.275793538362 -0.000031284850 -939.275795932237 -0.000002393876 -939.275682510944 0.000113421293 -939.275683013971 -0.000000503027 -939.275682886477 0.000000127494 -939.275683129156 -0.000000242679 -939.275683148230 -0.000000019074 -939.275683148716 -0.000000000486 -939.275683148800 -0.000000000085 -939.275683148844 -0.000000000044 -939.275683149 18 9.361772974649e+02 -5.690279676972e+03 2.064747019967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353800. IVT= 231430 IEndB= 231430 NGot= 4160749568 MDV= 3548700449 LenX= 3548700449 LenY= 3548630312 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.90577461e-01 1.38913785e+00 -4.92157870e-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 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026737948 -0.001469133 -0.024749960 -0.009692991 -0.026496253 0.026990301 -0.004628191 -0.009312684 -0.000296558 -0.013538640 -0.005030851 -0.012474836 0.023974713 0.012530285 0.016349715 0.006183855 0.012715751 -0.007389200 -0.002276384 -0.023383943 0.007141339 -0.012299206 0.013571716 -0.007575979 -0.000967656 0.013035579 0.008610494 0.013778048 0.007906032 0.003154215 0.000167387 0.002105915 -0.002083032 0.010857656 -0.004853751 -0.002312220 0.010040630 0.010423452 -0.000023001 -0.001270815 0.008503450 0.000600059 -0.011406599 -0.004445464 -0.010260604 -0.000513393 -0.003808036 0.013341918 0.010216829 -0.001582460 -0.012161111 -0.011012495 0.009048850 0.008805020 -0.000825874 -0.004681154 -0.005198718 0.002265029 0.020092019 -0.028462052 -0.002482392 0.002257005 0.002681962 -0.013233868 -0.001770434 -0.002436020 0.008909602 -0.009847189 0.001249266 0.000858273 0.000442114 0.008594293 0.001398171 -0.015996723 0.000772682 0.005312476 -0.014687078 -0.000011609 0.006856606 0.002775202 -0.002734685 0.001129661 -0.005266394 0.000985527 -0.004675271 0.005208409 0.000340945 0.005670905 0.004157708 -0.000589618 0.003799821 0.005058589 0.001534167 0.003520884 -0.000452250 -0.006249142 -0.007040642 -0.002789436 -0.001335883 -0.005501562 -0.002636229 -0.000372055 -0.002458018 0.005514148 -0.002661015 0.002656682 -0.000592334 0.006686706 0.004230957 0.005739151 -0.002200941 -0.000024974 -0.006245198 -0.000649460 0.005806234 0.009442366 0.002546026 0.001839009 -0.005433446 0.007342937 -0.000581482 -0.006935691 -0.000541304 0.000689348 0.003436676 -0.006353452 0.000834855 -0.002426878 0.007250969 0.002672666 0.007182837 0.002058619 -0.006434426 0.001899456 0.001083365 -0.006159943 0.002648698 -0.012871616 -0.004511721 0.007025953 0.018376607 0.014604198 -0.012578349 0.005496944 0.028462052 0.009056292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -939.323940390355 -939.323987616920 -0.000047226565 -939.323861108234 0.000126508686 -939.323857790692 0.000003317542 -939.323862142065 -0.000004351373 -939.323862159914 -0.000000017848 -939.323862248024 -0.000000088111 -939.323862252874 -0.000000004849 -939.323862253268 -0.000000000394 -939.323862253333 -0.000000000065 -939.323862253333 0.000000000000 -939.323862253 11 9.345673998907e+02 -5.647363112577e+03 2.043996498933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353800. IVT= 231430 IEndB= 231430 NGot= 4160749568 MDV= 3548700449 LenX= 3548700449 LenY= 3548630312 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758756 -18.739606 -14.057041 -14.024992 -13.983623 -10.007003 -9.949139 -9.927893 -9.918757 -9.917010 -9.914046 -9.912921 -9.908510 -9.907178 -9.906773 -9.901286 -9.898257 -9.886424 -9.882744 -9.878825 -9.877249 -0.960097 -0.934095 -0.895532 -0.828515 -0.778488 -0.748750 -0.711547 -0.696947 -0.687343 -0.679410 -0.650487 -0.635058 -0.603949 -0.591887 -0.554521 -0.552998 -0.541552 -0.524486 -0.517645 -0.493711 -0.477927 -0.467467 -0.456888 -0.444944 -0.425863 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41.545256 41.590466 29.117059 29.117858 22.047187 22.050563 22.049805 15.957702 15.955431 15.958817 15.955124 15.955530 15.956925 15.958861 15.953794 15.958631 15.954935 15.954047 15.953221 15.957846 15.957920 15.956892 15.957055 2.325374 2.490035 2.302434 1.705893 1.535880 1.873695 1.564771 1.505998 1.567246 1.392112 1.500204 1.665443 1.550773 1.569070 1.683201 1.418859 1.434015 1.475734 1.352478 1.461904 1.530325 1.305344 1.395096 1.334336 1.296273 1.346077 1.109832 1.164691 1.064439 1.098023 1.241488 1.183733 1.116368 1.399106 1.329243 1.189079 1.712551 1.374767 1.214711 1.342588 1.208048 1.326049 1.304922 1.258526 1.425802 1.267513 1.243214 1.296187 1.296772 1.100230 1.266532 1.724257 1.956115 1.705340 1.411459 1.976351 2.222313 1.793847 1.691831 1.767620 1.437958 1.981074 1.593199 1.485843 1.464142 1.113379 1.333021 1.469413 1.268401 1.279091 1.361779 1.421038 1.217618 1.184793 1.228605 1.348164 1.363140 1.314101 1.338287 1.258280 1.070416 1.376054 1.541159 1.178064 1.377594 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2.964865 2.740422 2.585996 2.824186 2.842537 2.941484 2.897550 2.745692 2.673993 2.674570 2.774556 2.725777 2.747121 2.817784 2.813373 2.989726 2.852001 3.038543 3.155257 2.948681 2.864591 2.926081 3.047120 3.960078 5.108207 5.391104 57.408583 57.402663 57.408963 57.404897 57.411131 57.409893 57.407627 57.397472 57.382537 57.393993 57.383353 57.377099 57.400942 57.392576 57.395480 57.385857 80.093731 80.053140 80.072014 105.845768 105.841246 9.345673998907D+02 PT8964S Tue May 2 02:34:15 2017 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 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253538 -0.196788 -0.061718 -0.414063 -0.447112 -0.525085 0.338883 -0.320811 -0.325378 0.255947 -0.628772 0.556613 -0.387382 -0.429743 -0.755246 -0.751387 -0.730246 -0.212483 -0.409789 0.286828 -0.684352 0.235186 0.207001 0.225522 0.179118 0.184091 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1S|2S|47 H 1S|2S|48 H 1S|2S 1.13232 0.85942 0.93841 0.92123 1.02255 1.33161 1.07542 0.24225 0.44360 0.33301 1.13252 0.85921 0.97289 0.85276 1.10085 1.03230 1.24483 0.39253 0.24968 0.42893 1.15949 0.83080 0.83416 0.78090 0.92138 1.14775 0.91342 0.08666 0.35853 0.09031 1.15921 0.83118 0.83065 0.69098 1.12297 1.01600 0.94095 0.37460 0.21845 0.18630 1.15942 0.83105 0.85142 0.76908 1.03746 1.11740 0.87504 0.28834 0.37236 0.20479 1.17430 0.81408 0.72543 0.72054 0.91281 0.90879 0.82378 0.14526 0.19087 0.09529 1.17438 0.81382 0.75383 0.40870 0.91762 0.89814 0.77249 -0.15786 -0.17493 0.23984 1.17435 0.81423 0.73368 0.61258 0.82199 0.86215 0.93841 0.04570 0.14673 0.15314 1.17434 0.81422 0.73215 0.62142 0.87519 0.91645 0.83459 0.13943 0.17156 0.02674 1.17444 0.81381 0.76731 0.36690 0.78450 0.93437 0.80962 0.00612 0.00416 0.19007 1.17437 0.81389 0.74885 0.59217 0.91420 0.94457 0.76025 0.09161 0.26325 0.24325 1.17438 0.81399 0.75293 0.39246 0.88186 0.91757 0.78474 -0.16440 -0.25663 0.21569 1.17437 0.81402 0.75108 0.54236 0.91447 0.93504 0.77273 0.01792 0.17461 0.25578 1.17439 0.81404 0.75049 0.56006 0.92454 0.91743 0.76962 0.15621 0.10443 0.25980 1.17425 0.81433 0.72559 0.69134 0.88053 0.91081 0.91558 0.16169 0.18868 0.22232 1.17426 0.81433 0.72618 0.68248 0.91215 0.92137 0.87086 0.21586 0.23093 0.14265 1.17420 0.81413 0.72034 0.73035 0.88953 0.92948 0.88295 0.15038 0.22853 0.16015 1.17447 0.81409 0.74656 0.63457 0.86560 0.96108 0.74073 0.06960 0.15611 0.08033 1.17428 0.81427 0.72583 0.61100 0.85973 0.92449 0.88128 0.08120 0.19666 0.12262 1.17460 0.81407 0.79299 0.24723 0.76628 0.83431 0.86139 0.11726 0.05116 0.10631 1.17425 0.81440 0.72422 0.68447 0.90573 0.91593 0.87993 0.20680 0.21872 0.15752 0.51326 0.25885 0.51191 0.29306 0.51813 0.27603 0.51213 0.30787 0.51157 0.30770 0.51681 0.23848 0.51207 0.20934 0.51259 0.24387 0.51665 0.25658 0.51085 0.26632 0.51235 0.26842 0.50945 0.28217 0.51302 0.28101 0.50932 0.26887 0.50939 0.27822 0.51352 0.28072 0.50600 0.24261 0.51588 0.30014 0.50765 0.24930 0.51309 0.26948 0.51270 0.27390 0.51032 0.27867 0.51066 0.28075 0.51095 0.26682 0.49351 0.18383 0.49654 0.19600 0.49730 0.19776 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 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.299813 -0.266497 -0.123396 -0.371292 -0.506365 -0.511148 0.353950 -0.302961 -0.306078 0.148680 -0.546398 0.487385 -0.352366 -0.431016 -0.685124 -0.691066 -0.680059 -0.243130 -0.391351 0.234390 -0.681972 0.227898 0.195035 0.205846 0.180005 0.180721 0.244707 0.278592 0.243538 0.226764 0.222825 0.219236 0.208375 0.205970 0.221803 0.212391 0.205761 0.251394 0.183985 0.243052 0.217431 0.213395 0.211013 0.208588 0.222235 0.322655 0.307467 0.304946 0.00000 3.87923555e-01 3.69584601e-01 3.95054486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9860 0.9394 1.0041 1.6920 -114.3842 -125.0794 -131.0099 8.0175 -5.9135 0.1791 9.1070 -1.5882 -7.5187 8.0175 -5.9135 0.1791 93.8642 11.2105 26.8703 5.9724 2.1802 -12.5180 26.4592 -27.5605 4.0947 -20.7091 -7153.0750 -2188.8060 -1410.1389 246.5244 -181.7269 342.2327 255.8642 -62.6226 248.5740 -1560.8955 -1528.2022 -599.6744 -11.6905 -30.7007 47.4320 0 -939.3238623 5.644E-9 4.266E-5 6.7708113,-1.1808138,-5.5899974,5.9608163,-4.3965652,0.1331692 C01 [X(C16H27N3O2)] 0.3879236 0.3695846 0.3950545 @ -0.000029170 -0.000029952 0.000035732 0.000009306 -0.000001351 -0.000006296 0.000000427 -0.000002884 -0.000020757 0.000117970 -0.000071818 0.000339146 -0.000077017 0.000109353 -0.000286816 -0.000002581 -0.000013204 0.000003935 -0.000028277 0.000064640 0.000002565 -0.000002330 0.000001379 0.000010131 0.000009175 -0.000003560 0.000003856 0.000018947 -0.000002613 0.000000860 0.000015428 -0.000009051 0.000004057 -0.000023164 0.000006435 0.000013571 0.000005283 0.000000139 0.000008778 -0.000003424 0.000011707 -0.000003360 0.000027822 0.000014863 -0.000022712 -0.000014870 0.000000878 -0.000003904 0.000039335 -0.000013012 -0.000005116 0.000017394 0.000001668 -0.000031987 -0.000012715 0.000007891 0.000011982 -0.000033397 -0.000011436 -0.000051333 0.000000587 -0.000003538 -0.000002347 -0.000004909 -0.000002530 -0.000008917 0.000002486 0.000009855 -0.000010859 0.000007723 -0.000002707 0.000016706 -0.000000693 -0.000002133 -0.000003834 -0.000004158 -0.000006601 -0.000008004 -0.000000462 -0.000002699 -0.000004755 0.000001391 -0.000001445 -0.000012005 0.000000198 0.000005637 0.000003047 0.000000518 0.000003239 0.000003977 -0.000010067 0.000006929 0.000007213 -0.000000299 0.000005429 0.000002289 -0.000006655 -0.000006674 0.000001118 -0.000014766 -0.000009367 -0.000013541 0.000002008 -0.000004064 -0.000003376 0.000003400 -0.000008783 -0.000006624 0.000002710 0.000004365 0.000004249 -0.000008919 0.000009763 -0.000000740 0.000004794 0.000000094 0.000020532 0.000017918 0.000001999 0.000006552 -0.000004845 -0.000007909 -0.000002909 0.000008251 0.000002661 0.000000741 0.000001156 -0.000003922 0.000005345 0.000000624 0.000000266 0.000008829 -0.000000731 -0.000002589 0.000002956 -0.000024182 0.000003817 -0.000043917 -0.000005224 -0.000016639 0.000024003 -0.000001997 -0.000032526 0.000011937 266.19009999999986 AuxInfo=1/0/N:21,15,16,19,8,9,14,13,18,11,17,6,12,7,10,20,5,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,20.1/rA:48OO1NNNCC3CCC3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s3;s3;s1s7;s7;s11;s10;s12s13;s8;s9;s12;s1;s18;s2s4s17;s19;s6;s6;s8;s8;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000034461 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H27N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:21,15,16,19,8,9,14,13,18,11,17,6,12,7,10,20,5,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,20.1/rA:48OO1NNNCC3CCC3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s3;s3;s1s7;s7;s11;s10;s12s13;s8;s9;s12;s1;s18;s2s4s17;s19;s6;s6;s8;s8;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13414.inp" -scrdir="/scratch/" chk=000034461-Freq.chk nprocshared=8 mem=31GB #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 000034461 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000345 0.000070 0.117126 0.024972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.106832e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1729.4753173032 264 612 264 80 80 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 48 48 48 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 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:21,15,16,19,8,9,14,13,18,11,17,6,12,7,10,20,5,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,20.1/rA:48OO1NNNCC3CCC3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s3;s3;s1s7;s7;s11;s10;s12s13;s8;s9;s12;s1;s18;s2s4s17;s19;s6;s6;s8;s8;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.742152 0.000000 3.421463 5.558757 0.000000 7.319723 2.322165 6.986718 0.000000 8.278639 2.831937 7.541978 1.421648 0.000000 2.935581 5.166716 1.499792 6.616576 7.410289 0.000000 2.467019 4.457810 2.533831 5.501078 6.452268 1.520302 0.000000 4.354820 6.767151 1.492792 8.374509 8.867575 2.458147 3.830723 0.000000 4.493635 4.646245 1.492968 6.157262 6.489081 2.478429 3.067551 2.473048 0.000000 1.415631 5.419443 3.313786 5.958925 6.978060 2.566837 1.424633 4.562305 4.026870 0.000000 3.738053 3.199853 3.501942 4.303116 5.332725 2.550465 1.414736 4.817438 3.500033 2.434533 0.000000 4.251453 3.156786 4.746141 3.472953 4.713135 3.866827 2.478031 6.134995 4.651866 2.838200 1.417550 0.000000 2.433046 5.402093 4.597926 5.399892 6.528577 3.863047 2.463969 5.925920 5.056053 1.412357 2.808658 2.452187 0.000000 3.730153 4.417782 5.184401 4.179639 5.423371 4.369184 2.849204 6.594306 5.314758 2.449585 2.437450 1.415508 1.412044 0.000000 4.125540 8.021979 2.540617 9.476001 10.078342 3.145265 4.426568 1.540379 3.833885 4.782197 5.652752 6.888432 6.178482 7.099743 0.000000 5.246170 5.527797 2.529730 6.753246 6.834861 3.837005 4.311831 3.144994 1.540144 4.968042 4.784044 5.739021 5.890708 6.227125 4.340272 0.000000 5.778316 2.472646 5.940812 2.469303 3.820004 5.102433 3.870111 7.294501 5.576308 4.365206 2.555035 1.527067 3.857539 2.561008 8.198413 6.625791 0.000000 1.492162 7.246474 3.406998 7.732618 8.501057 3.573198 3.336140 4.249396 4.364958 2.448959 4.590138 5.109732 3.294236 4.565477 3.963444 4.674486 6.601964 0.000000 2.432460 8.730858 4.365942 9.255265 10.027916 4.585652 4.628001 4.778179 5.512047 3.738865 5.964832 6.526142 4.554658 5.913360 3.995303 5.706076 8.040253 1.529756 0.000000 6.527614 1.267489 6.005473 1.390229 2.470227 5.485286 4.456121 7.343311 5.267885 5.137398 3.143762 2.541237 4.800093 3.620814 8.455716 6.120163 1.537554 7.094835 8.600560 0.000000 3.826471 9.559633 5.062732 10.011744 10.621445 5.653507 5.785587 5.321562 6.017532 4.983577 7.074641 7.630108 5.723152 7.024102 4.548279 5.811311 9.101023 2.543389 1.544899 9.478868 0.000000 2.629640 6.184007 2.107549 7.551875 8.419770 1.103426 2.142025 2.578227 3.406627 2.725157 3.340884 4.540906 4.089826 4.827299 2.695269 4.621681 5.857529 3.416293 4.116805 6.420244 5.315160 0.000000 3.972796 4.852194 2.161806 6.597646 7.366953 1.119384 2.159785 2.787058 2.726243 3.442491 2.638962 4.043513 4.598573 4.837066 3.688520 4.230476 5.033051 4.691766 5.675405 5.346483 6.735476 1.795541 0.000000 5.135040 7.098204 2.109122 8.690346 9.018846 3.386766 4.632239 1.104522 2.542538 5.336404 5.524905 6.801470 6.640940 7.275913 2.159551 2.679284 7.894531 4.757386 5.251527 7.753405 5.496618 3.641888 3.678585 0.000000 5.024754 6.711237 2.160426 8.538544 9.043655 2.638464 4.128572 1.121010 2.881812 5.081754 4.926159 6.321832 6.434720 6.960467 2.188314 3.795423 7.353514 5.167960 5.715140 7.401009 6.371830 2.767239 2.503988 1.782893 0.000000 5.361045 4.562662 2.165196 6.392549 6.652594 2.877003 3.661736 2.675331 1.120247 4.830767 3.859401 5.093927 5.862574 5.971480 4.193126 2.192097 5.818995 5.380838 6.465887 5.405223 7.006014 3.803564 2.676119 2.692892 2.651454 0.000000 4.318694 3.704426 2.108262 5.080832 5.488028 2.556913 2.568536 3.395803 1.103725 3.543214 2.681635 3.682973 4.347904 4.403414 4.637713 2.160236 4.546537 4.343287 5.684799 4.214542 6.301917 3.607371 2.811500 3.612917 3.753042 1.780763 0.000000 4.630591 2.661879 3.623663 4.309772 5.206095 2.746689 2.171755 4.787009 3.371719 3.430194 1.096728 2.169807 3.905361 3.427043 5.822514 4.753225 2.739778 5.421192 6.761979 2.996320 7.820781 3.650912 2.398075 5.439069 4.683453 3.407224 2.629953 0.000000 2.632226 6.406007 5.366390 6.156549 7.269147 4.727567 3.445316 6.623877 5.920558 2.162330 3.903387 3.450943 1.095276 2.188738 6.680406 6.608982 4.747285 3.327566 4.368598 5.714865 5.493922 4.791898 5.550110 7.318344 7.222391 6.800221 5.274011 5.000095 0.000000 4.605947 4.878231 6.252907 4.118576 5.399655 5.466229 3.946311 7.675657 6.314718 3.440682 3.436263 2.181967 2.175500 1.097147 8.159420 7.137130 2.773046 5.373867 6.667290 3.862269 7.727907 5.900426 5.911884 8.331484 8.054932 6.972394 5.356769 4.337814 2.521278 0.000000 3.862313 8.330643 2.802976 9.569660 10.145055 3.597179 4.624527 2.184677 4.043807 4.703337 5.928583 7.039936 6.027406 7.069355 1.104108 4.253328 8.419016 3.340226 3.186877 8.665877 3.512815 3.193888 4.362762 2.503747 3.108055 4.634441 4.789306 6.249994 6.392069 8.079937 0.000000 3.663983 8.034524 2.853762 9.453722 10.195406 2.903797 4.114025 2.210541 4.295437 4.386191 5.382579 6.580632 5.775604 6.733721 1.104402 5.061238 7.925587 3.856185 3.835399 8.374618 4.711196 2.112813 3.447533 3.100097 2.576548 4.651717 4.921636 5.624513 6.248655 7.782944 1.786018 0.000000 5.183638 8.889439 3.484331 10.452636 11.007005 4.105693 5.467858 2.182730 4.625991 5.873348 6.643340 7.921427 7.273389 8.183207 1.106011 5.014163 9.190190 4.988960 4.829182 9.406137 5.213924 3.633453 4.469326 2.488757 2.503416 4.810352 5.530353 6.715983 7.764970 9.248806 1.793220 1.783674 0.000000 5.785530 6.486016 2.862315 7.826159 7.872400 4.307547 5.061348 2.922473 2.214182 5.713188 5.663048 6.717433 6.756385 7.199256 4.037819 1.105110 7.637798 5.124072 5.915843 7.153092 5.870174 4.936115 4.653743 2.114362 3.570586 2.572187 3.102743 5.577085 7.434823 8.143106 3.964827 4.930756 4.501228 0.000000 4.774569 5.892970 2.768843 6.783877 6.919514 4.037680 4.274839 3.553039 2.181892 4.614696 4.882365 5.673616 5.440299 5.914528 4.452432 1.104533 6.678638 3.974596 5.007765 6.276981 4.987389 4.719682 4.673282 3.187143 4.407635 3.109316 2.513690 5.089720 6.019524 6.767001 4.106487 5.129442 5.225345 1.787781 0.000000 6.118457 5.199961 3.475657 6.374841 6.243491 4.628339 4.938605 4.125327 2.182011 5.662065 5.129990 5.958268 6.423265 6.552404 5.406579 1.105863 6.623028 5.582669 6.697589 5.873560 6.760665 5.522312 4.873580 3.615466 4.620261 2.520813 2.477277 4.978733 7.178657 7.381546 5.355575 6.114997 6.037651 1.782216 1.794400 0.000000 6.246459 3.350368 6.842600 2.542052 3.961406 5.996556 4.648026 8.234281 6.527401 4.865220 3.461663 2.172266 4.053426 2.645361 9.052827 7.490000 1.105571 7.071579 8.484759 2.190147 9.544090 6.673848 6.021183 8.842279 8.354560 6.851669 5.473032 3.804219 4.753868 2.396246 9.199673 8.738783 10.076065 8.531718 7.430843 7.475210 0.000000 6.233533 2.697997 6.241028 3.217563 4.480077 5.244425 4.184646 7.477104 5.939704 4.855628 2.828974 2.171688 4.507076 3.307349 8.389171 7.139321 1.105956 7.201812 8.581774 2.128696 9.731309 5.945687 4.965693 8.144101 7.375304 6.010667 4.999865 2.727301 5.427582 3.574752 8.740897 8.043305 9.323211 8.085481 7.319446 7.161667 1.781988 0.000000 2.129330 7.220986 4.137784 7.378151 8.115507 4.321490 3.759885 5.143454 4.817408 2.699343 4.803016 5.043880 3.080360 4.300926 5.005317 4.964225 6.472036 1.111405 2.189814 6.926229 2.824879 4.334612 5.414637 5.548373 6.076117 5.895729 4.608391 5.717292 2.910786 4.947482 4.334980 4.954849 6.029170 5.543457 4.113075 5.732148 6.807875 7.207064 0.000000 2.115626 6.791765 2.512006 7.498365 8.140051 3.069506 3.131634 3.359819 3.399739 2.710226 4.368374 5.097722 3.754017 4.832155 3.319742 3.610787 6.529684 1.108715 2.200451 6.816524 2.830234 3.117380 4.158743 3.745680 4.347855 4.431060 3.539232 5.036229 4.046562 5.733965 2.719665 3.471643 4.354675 4.017490 2.962549 4.567029 7.133196 7.110899 1.814585 0.000000 2.631253 8.912029 4.128834 9.681785 10.477314 4.288844 4.641332 4.251538 5.451388 3.980961 6.044773 6.788235 5.012827 6.337697 3.215963 5.785288 8.305734 2.154449 1.106144 8.892186 2.188862 3.623054 5.299887 4.818159 5.099601 6.281020 5.770201 6.735088 4.972730 7.183289 2.518181 2.935456 3.961316 5.862677 5.262876 6.844644 8.842428 8.723670 3.090102 2.526578 0.000000 2.648824 9.233648 5.257121 9.587538 10.454492 5.241248 5.078533 5.739352 6.411244 3.976209 6.359097 6.748013 4.542584 5.951107 4.911103 6.693304 8.259873 2.162009 1.106431 8.972084 2.190958 4.694894 6.314571 6.294610 6.607665 7.364586 6.465257 7.247118 4.124741 6.585598 4.187388 4.572059 5.723618 6.973322 5.969887 7.651657 8.586104 8.799462 2.518380 3.102109 1.776176 0.000000 4.163843 9.296974 4.567454 9.904606 10.403023 5.418645 5.743530 4.686457 5.416831 5.183469 7.010649 7.699055 6.063947 7.270919 4.027638 5.035174 9.128269 2.808912 2.201489 9.349568 1.106486 5.192398 6.447803 4.680464 5.777072 6.365961 5.841955 7.638448 6.011723 8.050643 2.937962 4.439046 4.625998 4.960702 4.256570 5.989704 9.667641 9.747239 3.195202 2.643492 2.554630 3.115770 0.000000 4.180210 9.614312 5.618433 9.818947 10.386699 6.209411 6.110444 6.079120 6.392253 5.185936 7.291541 7.670264 5.685474 6.941267 5.486522 6.066591 9.093327 2.819772 2.203301 9.433036 1.106402 5.998666 7.314761 6.200484 7.154319 7.447998 6.539061 8.102581 5.333369 7.525664 4.461247 5.664905 6.211451 6.244269 5.113851 6.907053 9.439405 9.822476 2.648501 3.205871 3.115377 2.557418 1.786741 0.000000 4.625544 10.610324 5.922774 11.092099 11.721296 6.477820 6.705238 5.984088 6.962315 5.889320 8.036146 8.613431 6.633444 7.977175 4.991045 6.754841 10.104473 3.505278 2.196717 10.535551 1.104648 6.006955 7.532352 6.151975 6.993515 7.900713 7.315634 8.774458 6.331874 8.664895 3.961254 5.108905 5.484226 6.699900 5.977139 7.728458 10.537714 10.698348 3.835343 3.839721 2.533658 2.537640 1.786819 1.785658 0.000000 7.387399 3.240885 7.504311 1.020849 2.075261 7.067803 5.808809 8.941826 6.802652 6.043561 4.674666 3.593074 5.260830 3.987807 9.935901 7.379490 2.625006 7.823646 9.321115 2.111631 10.094900 7.925958 7.149808 9.305017 9.170723 7.148158 5.703963 4.876764 5.878604 3.666333 9.962755 9.853143 10.954340 8.473662 7.281078 7.070359 2.264105 3.468521 7.364959 7.725043 9.823715 9.545874 10.089755 9.824825 11.161625 0.000000 7.928007 2.781929 6.920920 2.022798 1.030402 6.971941 6.136329 8.208055 5.771846 6.702190 5.153110 4.748986 6.407857 5.467492 9.453070 5.967558 4.138063 8.008835 9.522572 2.723418 10.015446 8.013531 6.973800 8.264794 8.433651 5.956442 4.829583 5.010712 7.169155 5.599517 9.486383 9.664222 10.354785 6.985902 6.065622 5.309628 4.462222 4.849056 7.645876 7.550245 9.966722 10.033502 9.717064 9.792542 11.118717 2.753005 0.000000 8.998366 2.901108 8.042516 2.024245 1.029979 7.869857 7.007491 9.297463 6.935431 7.670400 5.801807 5.270621 7.289591 6.136406 10.577618 7.346455 4.204473 9.288895 10.817107 2.797393 11.446998 8.899529 7.686932 9.442930 9.362100 6.939889 5.982408 5.500331 8.088794 6.140841 10.731564 10.693324 11.461815 8.337059 7.561024 6.699307 4.403558 4.642479 8.977676 8.880872 11.199050 11.270170 11.189609 11.268042 12.543774 2.745828 1.689164 0.000000 C16H27N3O2 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 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:21,15,16,19,8,9,14,13,18,11,17,6,12,7,10,20,5,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,20.1/rA:48OO1NNNCC3CCC3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s3;s3;s1s7;s7;s11;s10;s12s13;s8;s9;s12;s1;s18;s2s4s17;s19;s6;s6;s8;s8;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4280581 0.1583538 0.1375399 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= 16290 NPrTT= 81525 LenC2= 14192 LenP2D= 43715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.30D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -938.875487547665 -938.840660921184 0.034826626481 -939.141892640525 -0.301231719341 -939.194330143184 -0.052437502659 -939.318530603179 -0.124200459995 -939.322673653359 -0.004143050180 -939.323770979652 -0.001097326292 -939.323945759076 -0.000174779424 -939.323954696586 -0.000008937510 -939.323833568974 0.000121127612 -939.323833737697 -0.000000168723 -939.323833948836 -0.000000211139 -939.323834076531 -0.000000127695 -939.323834117347 -0.000000040815 -939.323834119102 -0.000000001755 -939.323834119220 -0.000000000119 -939.323834119248 -0.000000000028 -939.323834119 17 9.345675645129e+02 -5.647363262754e+03 2.043996546819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354244. IVT= 231874 IEndB= 231874 NGot= 4160749568 MDV= 3548700005 LenX= 3548700005 LenY= 3548629868 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= 34980 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621136301. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.34D+02 8.30D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.06D+02 2.13D+00. 144 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.39D-01 6.19D-02. 144 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 8.57D-05 5.93D-04. 70 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 9.19D-09 1.01D-05. 5 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 8.70D-13 8.81D-08. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 4.73D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 654 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.979 3.860 201.766 -1.433 -7.494 159.412 391.672 10.446 366.195 -6.452 -39.582 266.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3565.200S Tue May 2 02:42:10 2017 -18.75876 -18.73961 -14.05703 -14.02500 -13.98364 -10.00700 -9.94913 -9.92789 -9.91875 -9.91700 -9.91404 -9.91292 -9.90851 -9.90717 -9.90676 -9.90128 -9.89825 -9.88642 -9.88275 -9.87883 -9.87725 -0.96010 -0.93409 -0.89553 -0.82852 -0.77848 -0.74875 -0.71155 -0.69695 -0.68734 -0.67941 -0.65049 -0.63506 -0.60395 -0.59189 -0.55452 -0.55300 -0.54155 -0.52449 -0.51764 -0.49371 -0.47793 -0.46747 -0.45688 -0.44494 -0.42586 -0.42350 -0.41571 -0.40966 -0.40808 -0.39335 -0.38372 -0.37951 -0.37555 -0.37396 -0.35807 -0.35532 -0.34855 -0.34494 -0.33741 -0.33601 -0.33023 -0.31943 -0.31379 -0.31295 -0.30764 -0.30271 -0.29962 -0.29792 -0.28706 -0.28354 -0.27869 -0.27081 -0.23338 -0.22092 -0.22075 -0.21563 -0.20511 -0.19867 -0.15938 -0.04051 -0.03722 -0.02161 0.04505 0.05747 0.06032 0.07267 0.08553 0.08789 0.09663 0.10397 0.11028 0.11417 0.12105 0.12315 0.12557 0.12810 0.13140 0.13466 0.13942 0.14209 0.14765 0.15166 0.15632 0.15723 0.16225 0.16573 0.17068 0.17302 0.17737 0.17906 0.18017 0.18531 0.18967 0.19163 0.19810 0.20186 0.20362 0.20743 0.20837 0.22001 0.22623 0.22934 0.23359 0.24626 0.24757 0.26462 0.27170 0.27302 0.27890 0.28834 0.29086 0.29674 0.30148 0.30547 0.31301 0.31623 0.32159 0.32735 0.33226 0.33759 0.34287 0.34830 0.35824 0.36464 0.36650 0.37368 0.37914 0.38204 0.38953 0.39284 0.39968 0.40705 0.40880 0.41531 0.42246 0.42364 0.43597 0.44339 0.44959 0.45321 0.46544 0.46972 0.47081 0.47798 0.48553 0.49422 0.49669 0.50360 0.50953 0.52301 0.52878 0.55880 0.56169 0.56380 0.59324 0.61349 0.62418 0.62788 0.64051 0.64844 0.65930 0.67985 0.68895 0.72665 0.76513 0.77560 0.80229 0.80450 0.82386 0.83284 0.83956 0.85503 0.86951 0.87942 0.89728 0.90666 0.91272 0.91976 0.92421 0.93168 0.93694 0.95721 0.97105 0.98181 0.98671 0.99603 1.00708 1.01395 1.03074 1.04457 1.04850 1.06084 1.06631 1.06781 1.08685 1.09291 1.09957 1.10397 1.11909 1.13087 1.14430 1.16325 1.18190 1.18474 1.18641 1.19416 1.21080 1.23882 1.24609 1.26455 1.29747 1.31715 1.35051 1.38118 1.38815 1.40027 1.41153 1.44377 1.48377 1.56072 1.67469 1.79776 22.32445 22.45769 22.51625 22.52461 22.55440 22.57171 22.60013 22.61177 22.64474 22.64793 22.66242 22.66402 22.67208 22.69227 22.72640 22.80568 31.38966 31.45064 31.54909 41.54525 41.59046 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 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.299769 -0.266495 -0.123443 -0.371327 -0.506397 -0.511364 0.354176 -0.302868 -0.305847 0.148620 -0.546736 0.487606 -0.352367 -0.430979 -0.685251 -0.691073 -0.680088 -0.243087 -0.391450 0.234473 -0.681880 0.227930 0.195077 0.205833 0.179982 0.180682 0.244649 0.278636 0.243538 0.226729 0.222859 0.219274 0.208395 0.205958 0.221782 0.212375 0.205725 0.251395 0.183958 0.243048 0.217440 0.213412 0.210986 0.208571 0.222232 0.322658 0.307462 0.304959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C C C C C C C C C C -0.299769 -0.266495 -0.123443 -0.048669 0.106024 -0.088356 0.354176 0.082946 0.119484 0.148620 -0.268099 0.487606 -0.108829 -0.204249 -0.034723 -0.050958 -0.222967 0.183919 0.039401 0.234473 -0.040091 0.00000 -3.59365248e-01 -2.05011407e-01 5.21531359e-01 2.56978868e+02 3.86023375e+00 2.01766234e+02 -1.43287015e+00 -7.49411882e+00 1.59411832e+02 -7.1536 -0.0009 -0.0007 -0.0006 2.7031 8.1213 14.2451 18.9800 27.5942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0999 18.9456 27.5087 32.6443 38.6672 42.4536 56.3049 78.8064 89.4342 93.5699 95.8290 129.9485 133.1238 150.1963 176.7325 189.7788 196.8695 214.8507 224.3264 230.5868 253.5082 262.1664 284.6288 291.9885 300.5351 331.2412 365.2195 390.3838 409.4452 432.8646 450.7889 462.0782 487.5055 509.5428 554.2222 587.7234 616.1545 635.3020 716.4896 725.0440 755.3889 762.5408 764.8108 771.0241 796.8330 797.4069 805.5404 832.4149 889.4727 893.4422 901.1812 911.2568 927.1329 931.8187 942.6133 949.0596 957.0123 983.0776 991.7241 1050.9607 1056.3570 1071.4766 1086.4189 1087.6583 1105.5455 1120.4720 1133.1566 1145.8986 1150.5012 1159.5458 1183.2471 1188.1691 1199.0443 1226.0109 1234.2865 1250.7166 1266.7360 1277.6491 1282.7435 1285.3923 1286.4191 1287.2082 1304.0466 1310.6367 1361.7094 1363.9436 1373.7892 1377.5833 1382.2470 1386.7941 1390.6875 1393.5633 1417.7015 1436.7179 1457.4555 1459.2000 1463.0207 1467.3637 1472.1831 1474.6621 1477.7293 1478.2975 1483.4655 1485.5503 1487.0426 1490.7530 1495.8641 1582.2393 1612.5271 1619.4801 1678.9412 2846.6319 2855.1089 2866.9809 2940.6552 2975.6410 2983.3862 2985.6404 2998.3319 2998.7023 3009.1366 3041.8049 3044.4252 3047.2646 3055.4192 3057.8499 3075.5871 3077.5463 3078.8065 3079.0024 3086.8620 3090.6001 3117.4319 3129.7535 3154.2733 3393.4804 3509.0351 3551.7619 5.3699 4.4895 3.8697 3.2002 2.7153 3.3345 3.5254 1.8307 2.8727 3.0709 1.7851 2.5411 1.3361 3.3329 3.0114 2.0137 1.7247 1.8173 1.2279 2.6314 2.9195 3.2868 2.9897 2.8968 2.1441 3.5610 2.8549 2.9620 3.4679 3.0671 3.0583 3.2033 3.9761 3.5742 1.4890 3.2941 2.7727 5.1147 3.6989 4.4242 3.3237 3.2613 1.0808 1.8054 1.6073 1.1942 2.1357 1.6264 1.5236 1.3529 1.8274 1.9362 2.4586 1.9888 4.3775 1.7840 2.8442 2.3361 2.0410 2.8138 2.5928 1.9679 1.9696 1.9975 2.0134 1.9383 2.1882 1.4371 1.9231 1.8730 1.8060 2.3017 2.0134 1.3253 1.9987 1.4857 1.5839 1.1154 1.1842 1.3044 1.1854 1.3085 2.0788 1.3881 1.3264 1.3207 1.6882 2.7066 1.3529 1.2800 1.2360 1.2354 3.0806 1.6392 1.1410 1.1048 1.0638 1.0518 1.0843 1.0623 1.0623 1.0434 1.1317 1.9649 1.0792 1.0795 1.1231 7.4687 6.4023 7.0446 1.0648 1.0724 1.0725 1.0706 1.0574 1.0357 1.0354 1.0357 1.0641 1.0591 1.1010 1.0865 1.0881 1.1017 1.0867 1.1024 1.1019 1.0983 1.0980 1.0988 1.1001 1.0999 1.0891 1.0918 1.0954 1.0428 1.0987 1.0796 0.0006 0.0009 0.0017 0.0020 0.0024 0.0035 0.0066 0.0067 0.0135 0.0158 0.0097 0.0253 0.0140 0.0443 0.0554 0.0427 0.0394 0.0494 0.0364 0.0824 0.1105 0.1331 0.1427 0.1455 0.1141 0.2302 0.2244 0.2660 0.3425 0.3386 0.3662 0.4030 0.5568 0.5468 0.2695 0.6704 0.6202 1.2163 1.1188 1.3703 1.1174 1.1173 0.3725 0.6324 0.6013 0.4474 0.8165 0.6640 0.7102 0.6363 0.8744 0.9473 1.2452 1.0174 2.2916 0.9468 1.5348 1.3302 1.1827 1.8311 1.7047 1.3311 1.3697 1.3923 1.4499 1.4337 1.6554 1.1118 1.4998 1.4838 1.4898 1.9145 1.7055 1.1737 1.7941 1.3693 1.4974 1.0728 1.1480 1.2698 1.1557 1.2774 2.0828 1.4048 1.4491 1.4476 1.8772 3.0263 1.5230 1.4504 1.4084 1.4135 3.6481 1.9935 1.4280 1.3860 1.3415 1.3343 1.3846 1.3610 1.3667 1.3434 1.4674 2.5548 1.4060 1.4135 1.4807 11.0165 9.8085 10.8857 1.7684 5.1200 5.1511 5.1847 5.3873 5.4033 5.4298 5.4396 5.6365 5.6113 5.8737 5.9231 5.9422 6.0274 5.9772 6.0730 6.1410 6.1287 6.1323 6.1373 6.1759 6.1898 6.2358 6.3013 6.4211 7.0752 7.9708 8.0243 1.9881 0.7176 1.2740 0.3741 0.7656 1.4532 1.1498 0.1583 0.7023 2.0969 0.1345 4.3545 22.0185 1.5037 0.2507 5.8561 0.7031 3.7735 1.0425 2.6396 6.7482 3.7710 11.9250 4.0999 2.0215 4.7783 6.5533 13.3092 1.4643 2.7614 2.7255 5.7575 19.2999 16.8661 129.3489 5.3503 46.6675 2.3185 7.7551 8.7823 11.2201 16.2597 8.5908 125.9616 16.1809 6.8560 5.3472 9.3260 9.4489 3.8751 0.9986 3.7895 18.5757 2.1074 28.6089 24.8118 61.6341 7.7139 6.2490 10.1363 27.3834 18.5332 4.6745 52.5038 25.1476 15.9917 0.5811 1.3605 18.2355 17.7214 20.3620 19.5855 83.5210 5.4847 30.3252 8.1113 7.6339 0.9532 9.1742 10.1663 4.1919 26.6521 36.3157 0.9458 0.9753 12.0296 4.7951 1.7320 3.1094 21.6680 15.9120 32.4462 7.5038 148.3251 45.4157 1.5801 6.8041 10.3550 6.2929 5.1340 10.0795 6.7767 10.7275 86.8731 9.0898 7.1848 10.9717 1.0003 30.7663 128.5958 24.9230 52.1527 36.1015 219.9776 43.1772 38.1923 32.2242 25.5469 30.3787 30.4815 6.4155 11.5282 2.8234 1.3552 10.2213 10.9780 101.2483 27.9498 75.8891 31.5674 53.3205 42.2495 19.2627 3.0723 12.5667 0.3122 1.8213 31.7836 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.02 0.13 0.01 0.31 0.05 0.01 -0.06 -0.15 -0.10 -0.07 -0.22 -0.20 0.00 0.05 -0.01 -0.04 0.02 0.01 -0.03 0.07 -0.02 -0.07 0.05 0.04 -0.09 0.00 0.02 0.00 0.03 0.04 -0.04 0.01 0.06 -0.03 -0.02 0.04 0.01 -0.02 0.06 -0.01 0.06 -0.05 -0.03 0.04 0.07 -0.09 0.01 0.09 -0.03 -0.02 0.02 0.02 -0.02 -0.01 0.06 0.01 0.00 0.09 -0.04 0.00 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