Gaussian 09 GINC-KIMIK2075 CBGUSER 000163524 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.2335999999998 0 1 AuxInfo=1/0/N:25,24,23,22,21,19,13,11,15,14,20,16,12,18,9,17,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10600.inp" -scrdir="/scratch/" chk=000163524.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000163524 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 4 5 6 31 8 34 5 6 26 7 27 8 28 9 10 9 29 11 12 14 13 30 13 15 32 16 33 17 35 17 19 18 20 22 21 36 21 23 37 24 38 25 39 25 40 41 1.432 1.4356 1.4273 0.9725 1.4261 0.9723 1.5101 1.4988 1.0806 1.512 1.0859 1.5379 1.0964 1.4163 1.4257 1.5162 1.0975 1.3974 1.4099 1.409 1.3909 1.0871 1.4006 1.4086 1.0884 1.4077 1.0903 1.4161 1.089 1.4128 1.3979 1.4414 1.4192 1.4177 1.3908 1.0886 1.3964 1.4053 1.0884 1.3977 1.0869 1.3913 1.0886 1.3862 1.0862 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 7 7 12 9 9 13 10 10 13 11 11 12 10 10 16 12 12 17 14 14 17 15 15 16 17 17 20 16 16 21 18 18 21 19 19 20 18 18 24 20 20 25 22 22 25 23 23 24 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 31 34 6 26 6 26 26 7 27 7 27 27 4 8 28 8 28 28 9 10 10 6 9 29 9 29 29 8 11 11 12 14 14 13 30 30 13 15 15 12 32 32 16 33 33 17 35 35 17 19 19 16 18 18 20 22 22 21 36 36 21 23 23 20 37 37 24 38 38 25 39 39 25 40 40 24 41 41 107.381 107.5575 116.3922 118.4888 118.7127 119.1436 114.4464 116.9831 117.2279 118.5337 115.4389 117.3185 110.8352 108.9694 107.1072 111.9162 108.6408 109.2434 118.6883 122.337 118.9746 109.7937 107.6406 107.8916 113.6672 108.7613 108.9312 120.3644 120.2965 119.3281 119.8736 122.8848 117.2415 120.2892 120.5274 119.183 119.6813 119.9802 120.3385 120.8635 118.5147 120.6214 122.6842 119.2278 118.0877 123.127 117.2782 119.5948 120.5711 119.5466 119.8824 116.3954 124.3044 119.3002 119.1877 124.2168 116.5954 120.9859 120.6631 118.351 119.873 120.6525 119.4745 120.7707 118.4833 120.746 122.1977 121.1513 116.6511 121.0164 120.5464 118.4372 119.9851 119.9094 120.1055 119.5529 120.1796 120.2675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 31 31 31 34 34 34 6 6 26 26 1 1 1 5 5 5 26 26 26 1 1 4 4 27 27 2 2 2 4 4 4 28 28 28 5 5 10 10 5 5 9 9 3 3 6 6 29 29 7 7 8 8 7 7 14 14 7 7 12 12 9 9 30 30 10 10 15 15 10 10 13 13 10 10 33 33 12 12 35 35 14 14 19 19 14 14 17 17 15 15 16 16 17 17 22 22 17 17 20 20 16 16 36 36 18 18 23 23 18 18 21 21 18 18 38 38 20 20 39 39 22 22 40 40 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 8 28 6 9 29 7 27 7 27 2 8 28 2 8 28 2 8 28 9 10 9 10 9 10 3 9 29 3 9 29 3 9 29 8 11 8 11 12 14 12 14 7 11 7 11 7 11 13 30 13 30 13 15 13 15 16 33 16 33 12 32 12 32 11 32 11 32 17 35 17 35 17 19 17 19 16 18 16 18 15 18 15 18 21 36 21 36 20 22 20 22 21 23 21 23 24 38 24 38 20 37 20 37 19 37 19 37 25 39 25 39 25 40 25 40 24 41 24 41 23 41 23 41 -57.7062 178.713 60.6505 59.0268 -176.77 -59.3571 -0.7307 -147.5662 147.0151 0.1796 -21.9687 99.9026 -139.3909 -88.6209 33.2504 153.9569 122.1773 -115.9514 4.7551 -83.9701 95.897 -17.4218 162.4453 128.7973 -51.3356 -165.3326 74.0442 -47.4879 71.7318 -48.8913 -170.4234 -48.624 -169.2472 69.2207 0.4393 -178.3398 -179.4323 1.7886 178.8556 -1.2343 -1.2777 178.6324 -88.5942 90.1967 33.2324 -147.9767 154.6698 -26.5393 -1.1829 179.0326 -179.9747 0.2409 0.1647 -179.8022 -179.7503 0.2828 179.8734 -0.3363 -0.2143 179.576 0.0375 -179.7362 179.8248 0.0511 0.4692 -179.7619 -179.564 0.2049 -0.1709 179.9084 179.8624 -0.0582 0.0204 -179.9822 -179.7722 0.2253 -0.0268 -179.964 179.892 -0.0452 0.1012 -179.9583 -179.8963 0.0443 179.9744 -0.006 -0.0281 179.9915 179.8909 -0.1176 -0.0446 179.9469 0.0288 -179.9842 -179.9634 0.0237 179.9748 -0.0141 -0.0335 179.9776 0.0119 -179.9956 179.9927 -0.0148 -0.0124 179.9953 -179.9996 0.0081 0.003 -179.9971 179.9901 -0.01 0.0163 -179.9812 -179.9943 0.0082 -0.0215 -179.9986 179.9787 0.0015 0.012 179.9891 -179.9905 -0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13848 LenP2D= 44191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.70D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00720 0.01006 0.01198 0.01298 0.01492 0.01732 0.01786 0.01820 0.01842 0.01888 0.01925 0.01942 0.01947 0.01962 0.01982 0.01992 0.01993 0.02000 0.02007 0.02061 0.02109 0.02126 0.02137 0.02144 0.02155 0.02172 0.02179 0.02188 0.02201 0.02240 0.02573 0.02593 0.04395 0.04874 0.05652 0.06849 0.07234 0.07905 0.11035 0.11532 0.14575 0.14849 0.15833 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16049 0.16157 0.16750 0.17732 0.19257 0.19515 0.21852 0.22003 0.22392 0.22517 0.22686 0.23300 0.23857 0.23965 0.24410 0.24658 0.24723 0.24982 0.25054 0.25156 0.27093 0.27538 0.28876 0.30200 0.31367 0.33159 0.34036 0.34502 0.34786 0.34943 0.34978 0.34987 0.35001 0.35033 0.35165 0.35194 0.35268 0.35307 0.35401 0.35991 0.37285 0.37746 0.39090 0.39483 0.40295 0.40552 0.40937 0.41455 0.42386 0.43042 0.43302 0.43457 0.43975 0.44445 0.44721 0.44929 0.45232 0.45471 0.45858 0.46576 0.46897 0.47258 0.50930 0.53264 0.53916 RFO step: Lambda=-7.53613556D-07. 1 2 3 0.00097110 0.00000122 0.00000000 0.00000135 0.00000086 0.00000086 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 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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.86559 2.94547 2.76319 1.88912 2.80997 1.87516 2.81759 2.91042 2.06851 2.81065 2.07087 2.92855 2.08979 2.65273 2.73324 2.86983 2.09537 2.70735 2.74673 2.68285 2.62809 2.07058 2.71573 2.68645 2.07144 2.66858 2.07057 2.66360 2.06965 2.75257 2.74041 2.78240 2.72329 2.69545 2.60352 2.07162 2.74217 2.69673 2.07192 2.65309 2.06803 2.64884 2.07224 2.68759 2.07012 2.06978 1.85478 1.89602 1.97523 1.98586 2.05510 2.08362 2.05209 2.04162 1.93462 2.08967 2.06250 2.05134 1.94080 1.91484 1.86569 1.92458 1.91368 1.90305 2.07597 2.10301 2.10371 1.92139 1.86049 1.92729 1.97201 1.87529 1.90788 2.10878 2.09233 2.08183 2.07531 2.14873 2.05911 2.11117 2.07150 2.10047 2.07544 2.08908 2.11863 2.10792 2.10152 2.07371 2.12934 2.09159 2.06199 2.13516 2.04737 2.10065 2.09686 2.10174 2.08458 2.05659 2.14846 2.07811 2.07988 2.14366 2.05965 2.11514 2.06346 2.10458 2.09165 2.09090 2.10064 2.11698 2.10365 2.06255 2.11938 2.09536 2.06844 2.11160 2.07258 2.09900 2.09958 2.09125 2.09236 2.08525 2.10172 2.09621 0.32742 -1.80635 2.41569 1.29983 -2.83865 -0.76801 -0.04504 -2.75843 2.63760 -0.07579 -0.28360 1.84451 -2.34308 -1.50349 0.62462 2.72021 2.08868 -2.06639 0.02920 -1.51268 1.66271 -0.31390 2.86150 2.40217 -0.70561 -2.93371 1.27170 -0.83418 1.20608 -0.87169 -2.97758 -0.89591 -2.97368 1.20362 0.03430 -3.08319 -3.14111 0.02458 3.07253 -0.07908 -0.03472 3.09685 -1.53776 1.57988 0.57493 -2.59061 2.66215 -0.50340 0.00112 3.13182 -3.11675 0.01395 0.01962 -3.13070 -3.11247 0.02040 3.13400 -0.03313 -0.01753 3.09853 -0.01618 3.13372 3.13649 0.00320 0.00541 3.13883 -3.12730 0.00612 -0.00636 3.13988 3.12629 -0.01066 0.00044 3.13961 -3.11603 0.02314 -0.01081 3.13897 3.12600 -0.00740 0.01388 -3.13557 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0.00049 0.00046 0.00015 0.00012 -0.00049 -0.00056 -0.00015 -0.00022 -0.00217 -0.00213 -0.00172 -0.00169 -0.00174 -0.00170 0.00000 -0.00011 -0.00004 -0.00016 0.00007 0.00006 0.00014 0.00013 -0.00001 -0.00013 -0.00008 -0.00020 -0.00008 -0.00017 0.00004 -0.00005 0.00004 0.00013 0.00006 0.00015 -0.00003 0.00002 -0.00004 0.00000 -0.00007 -0.00011 0.00006 0.00002 -0.00012 -0.00011 -0.00016 -0.00016 0.00016 0.00016 0.00020 0.00020 -0.00005 -0.00005 -0.00009 -0.00009 -0.00018 -0.00023 -0.00018 -0.00023 0.00004 0.00000 0.00009 0.00005 0.00000 -0.00004 -0.00005 -0.00009 -0.00006 -0.00002 -0.00006 -0.00001 0.00008 0.00004 0.00012 0.00008 -0.00002 0.00000 -0.00005 -0.00003 0.00001 -0.00001 0.00006 0.00003 -0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00004 0.00001 2.86737 2.94438 2.76311 1.88939 2.81048 1.87525 2.81767 2.91005 2.06840 2.81105 2.07087 2.92848 2.08973 2.65261 2.73325 2.86957 2.09532 2.70755 2.74654 2.68287 2.62791 2.07056 2.71583 2.68642 2.07143 2.66854 2.07056 2.66364 2.06963 2.75239 2.74053 2.78242 2.72305 2.69553 2.60341 2.07161 2.74231 2.69673 2.07190 2.65303 2.06800 2.64879 2.07222 2.68759 2.07010 2.06976 1.85359 1.89555 1.97532 1.98470 2.05540 2.08313 2.05301 2.04132 1.93546 2.08926 2.06302 2.05072 1.94105 1.91446 1.86520 1.92520 1.91363 1.90306 2.07625 2.10273 2.10370 1.92181 1.86020 1.92696 1.97220 1.87506 1.90811 2.10914 2.09232 2.08148 2.07533 2.14870 2.05911 2.11115 2.07128 2.10070 2.07547 2.08911 2.11858 2.10790 2.10166 2.07359 2.12930 2.09157 2.06204 2.13514 2.04735 2.10069 2.09692 2.10162 2.08464 2.05656 2.14854 2.07806 2.07991 2.14363 2.05965 2.11512 2.06323 2.10484 2.09172 2.09098 2.10049 2.11690 2.10393 2.06236 2.11934 2.09534 2.06851 2.11154 2.07261 2.09903 2.09959 2.09135 2.09224 2.08526 2.10181 2.09611 0.32872 -1.80573 2.41677 1.29591 -2.84227 -0.77171 -0.04562 -2.75760 2.63900 -0.07297 -0.28509 1.84314 -2.34408 -1.50411 0.62412 2.72008 2.08649 -2.06846 0.02750 -1.51285 1.66288 -0.31321 2.86252 2.40174 -0.70572 -2.93155 1.27381 -0.83231 1.20778 -0.87005 -2.97617 -0.89454 -2.97237 1.20470 0.03479 -3.08274 -3.14096 0.02470 3.07205 -0.07964 -0.03487 3.09663 -1.53992 1.57775 0.57321 -2.59230 2.66041 -0.50510 0.00112 3.13170 -3.11679 0.01379 0.01969 -3.13064 -3.11233 0.02052 3.13399 -0.03327 -0.01760 3.09832 -0.01626 3.13354 3.13653 0.00315 0.00545 3.13897 -3.12725 0.00627 -0.00638 3.13989 3.12624 -0.01066 0.00037 3.13950 -3.11598 0.02315 -0.01093 3.13886 3.12584 -0.00756 0.01404 -3.13540 -3.12511 0.00863 3.13851 -0.00381 -0.00553 3.13533 3.12739 -0.01487 -0.00591 3.13501 0.00005 -3.14122 -3.14090 0.00101 3.14148 -0.00111 -0.00078 3.13982 -0.00048 3.14151 -3.14133 0.00067 0.00325 -3.13874 -3.13867 0.00253 -0.00067 3.14116 3.14125 -0.00011 0.00018 3.14149 -3.14043 0.00088 0.00006 -3.14126 3.14141 0.00009 0.00019 3.14151 -3.14111 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000037 0.006519 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.169014e-06 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 4 5 6 31 8 34 5 6 26 7 27 8 28 9 10 9 29 11 12 14 13 30 13 15 32 16 33 17 35 17 19 18 20 22 21 36 21 23 37 24 38 25 39 25 40 41 1.5164 1.5587 1.4622 0.9997 1.487 0.9923 1.491 1.5401 1.0946 1.4873 1.0959 1.5497 1.1059 1.4038 1.4464 1.5186 1.1088 1.4327 1.4535 1.4197 1.3907 1.0957 1.4371 1.4216 1.0962 1.4122 1.0957 1.4095 1.0952 1.4566 1.4502 1.4724 1.4411 1.4264 1.3777 1.0963 1.4511 1.427 1.0964 1.404 1.0944 1.4017 1.0966 1.4222 1.0955 1.0953 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 7 7 12 9 9 13 10 10 13 11 11 12 10 10 16 12 12 17 14 14 17 15 15 16 17 17 20 16 16 21 18 18 21 19 19 20 18 18 24 20 20 25 22 22 25 23 23 24 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 31 34 6 26 6 26 26 7 27 7 27 27 4 8 28 8 28 28 9 10 10 6 9 29 9 29 29 8 11 11 12 14 14 13 30 30 13 15 15 12 32 32 16 33 33 17 35 35 17 19 19 16 18 18 20 22 22 21 36 36 21 23 23 20 37 37 24 38 38 25 39 39 25 40 40 24 41 41 106.2713 108.634 113.1721 113.7817 117.7484 119.3824 117.5759 116.9764 110.8453 119.7292 118.1725 117.533 111.1998 109.7122 106.8961 110.2703 109.6456 109.0365 118.9444 120.4934 120.5335 110.0876 106.5982 110.4255 112.9878 107.4462 109.3138 120.8241 119.8817 119.28 118.9064 123.1129 117.9783 120.9609 118.688 120.3481 118.9138 119.6954 121.3888 120.7751 120.4084 118.8149 122.0022 119.8391 118.1431 122.3354 117.3059 120.3582 120.1415 120.4208 119.4375 117.8338 123.0975 119.067 119.1683 122.8225 118.0092 121.1889 118.2278 120.5833 119.8425 119.7998 120.3577 121.2942 120.5303 118.1755 121.4318 120.0552 118.513 120.9859 118.75 120.264 120.2971 119.8196 119.8833 119.4762 120.4197 120.1041 -DE/DX = -0.0003|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 31 31 31 34 34 34 6 6 26 26 1 1 1 5 5 5 26 26 26 1 1 4 4 27 27 2 2 2 4 4 4 28 28 28 5 5 10 10 5 5 9 9 3 3 6 6 29 29 7 7 8 8 7 7 14 14 7 7 12 12 9 9 30 30 10 10 15 15 10 10 13 13 10 10 33 33 12 12 35 35 14 14 19 19 14 14 17 17 15 15 16 16 17 17 22 22 17 17 20 20 16 16 36 36 18 18 23 23 18 18 21 21 18 18 38 38 20 20 39 39 22 22 40 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 8 28 6 9 29 7 27 7 27 2 8 28 2 8 28 2 8 28 9 10 9 10 9 10 3 9 29 3 9 29 3 9 29 8 11 8 11 12 14 12 14 7 11 7 11 7 11 13 30 13 30 13 15 13 15 16 33 16 33 12 32 12 32 11 32 11 32 17 35 17 35 17 19 17 19 16 18 16 18 15 18 15 18 21 36 21 36 20 22 20 22 21 23 21 23 24 38 24 38 20 37 20 37 19 37 19 37 25 39 25 39 25 40 25 40 24 41 24 41 23 41 23 18.7597 -103.496 138.4089 74.475 -162.6424 -44.0039 -2.5807 -158.0466 151.1236 -4.3423 -16.249 105.6829 -134.2485 -86.1437 35.7882 155.8568 119.6728 -118.3953 1.6733 -86.6704 95.2665 -17.9852 163.9517 137.6345 -40.4287 -168.0893 72.863 -47.7951 69.1033 -49.9444 -170.6025 -51.3318 -170.3795 68.9624 1.9653 -176.6541 -179.9723 1.4083 176.0432 -4.5311 -1.989 177.4367 -88.1069 90.5207 32.9412 -148.4312 152.5298 -28.8426 0.0642 179.4399 -178.5766 0.7991 1.124 -179.3761 -178.3313 1.1686 179.5651 -1.8983 -1.0042 177.5324 -0.9269 179.5487 179.7078 0.1833 0.3099 179.8418 -179.1812 0.3507 -0.3641 179.9018 179.123 -0.611 0.025 179.8861 -178.5354 1.3257 -0.6194 179.8499 179.1068 -0.4239 0.795 -179.6548 -179.0675 0.4827 179.826 -0.2157 -0.3118 179.6465 179.1964 -0.839 -0.3288 179.6358 0.0008 -179.9789 -179.9655 0.0547 179.9934 -0.0612 -0.0417 179.9038 -0.0243 179.9964 -179.9816 0.0391 0.1813 -179.8389 -179.839 0.1408 -0.0371 179.9749 179.9832 -0.0048 0.0096 179.9946 -179.9366 0.0483 0.0042 -179.9819 179.9921 0.006 0.0098 179.9959 -179.9751 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2335999999998 AuxInfo=1/0/N:25,24,23,22,21,19,13,11,15,14,20,16,12,18,9,17,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.690126 0.000000 4.214389 3.646986 0.000000 1.432030 2.409428 3.036775 0.000000 1.435586 3.303346 3.399301 1.510113 0.000000 2.491065 1.427261 2.425729 1.498835 2.588767 0.000000 2.513330 3.472863 3.218236 2.597687 1.512012 2.952510 0.000000 3.413445 2.414387 1.426058 2.516428 2.908598 1.537910 2.544722 0.000000 3.306095 3.087795 2.375507 2.940267 2.519498 2.556587 1.416252 1.516211 0.000000 3.459134 4.658870 4.464906 3.903102 2.573879 4.341657 1.425682 3.845287 2.448378 0.000000 4.582604 4.076324 3.205374 4.331297 3.810557 3.784121 2.440368 2.515416 1.397429 2.812405 0.000000 4.700602 5.357858 4.952000 5.038024 3.856673 5.156377 2.454118 4.330219 2.814174 1.409881 2.427912 0.000000 5.146398 5.105600 4.425771 5.196333 4.324842 4.919900 2.813594 3.799943 2.418252 2.430008 1.390872 1.400569 0.000000 3.721493 5.537317 5.583495 4.469859 3.001060 5.252992 2.489799 5.033782 3.760571 1.408978 4.220009 2.406571 3.694847 0.000000 5.802933 6.650559 6.320263 6.305027 5.014437 6.525588 3.742770 5.738734 4.222768 2.440670 3.713532 1.408643 2.436990 2.758929 0.000000 5.057841 6.806156 6.836970 5.873964 4.408335 6.613068 3.786386 6.297864 4.919248 2.471637 5.083779 2.815356 4.215768 1.407705 2.404253 0.000000 6.001183 7.326991 7.187976 6.706269 5.288353 7.198684 4.312882 6.630567 5.140414 2.887296 4.911329 2.483964 3.753243 2.449643 1.416142 1.412817 0.000000 7.354461 8.713013 8.594175 8.120375 6.688392 8.632827 5.753847 8.055142 6.555455 4.328172 6.219270 3.822101 4.963443 3.758812 2.526635 2.463099 1.441392 0.000000 5.728517 7.781920 7.957607 6.670174 5.221227 7.597172 4.913550 7.457816 6.161470 3.733294 6.444861 4.212862 5.613393 2.424193 3.695225 1.397938 2.432753 2.815054 0.000000 7.809847 9.482144 9.501340 8.694454 7.231557 9.393965 6.540880 8.983263 7.527872 5.148044 7.377500 4.949634 6.204692 4.232328 3.794287 2.824908 2.467153 1.419180 2.423125 0.000000 7.089218 9.056900 9.206823 8.045396 6.591456 8.924223 6.177127 8.708207 7.345762 4.897621 7.457924 5.090978 6.459586 3.705041 4.231709 2.427021 2.818041 2.436854 1.390793 1.396429 0.000000 8.471745 9.543615 9.310882 9.161708 7.776949 9.509176 6.676271 8.775342 7.259275 5.278616 6.667300 4.445169 5.306106 4.974413 3.036713 3.790237 2.526966 1.417675 4.230429 2.413568 3.701674 0.000000 9.192575 10.845289 10.863693 10.097646 8.635408 10.789027 7.933852 10.353888 8.883260 6.531624 8.649667 6.232079 7.414916 5.637128 4.978110 4.229974 3.761019 2.454097 3.699409 1.405317 2.419937 2.770950 0.000000 9.755692 10.895619 10.695298 10.497526 9.092339 10.885687 8.043462 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7.647747 8.254976 9.693141 8.598915 10.444736 9.943065 10.566351 11.843810 11.946982 12.532551 2.298690 4.192632 0.000000 4.254767 2.559549 2.049309 3.444860 3.928843 2.157604 3.400392 1.097459 2.140796 4.562059 2.614557 4.790027 3.986932 5.838544 6.168750 7.023757 7.198651 8.587465 8.247604 9.609733 9.445210 9.178124 10.949667 10.571868 11.384905 4.164598 4.832239 2.541792 0.000000 5.372290 4.362217 3.300247 4.951127 4.681082 4.117583 3.429158 2.719721 2.162815 3.899338 1.087065 3.405091 2.142595 5.306507 4.578090 6.136666 5.861674 7.104675 7.509254 8.325253 8.484415 7.409545 9.554388 8.770454 9.753849 5.828215 5.460325 4.794966 2.401464 0.000000 2.676056 0.972483 4.349662 2.549686 3.624102 1.952446 4.105461 3.254780 3.944370 5.265249 5.005060 6.094818 5.974287 5.964358 7.340774 7.242477 7.889598 9.256225 8.091684 9.918749 9.385948 10.162282 11.278569 11.488877 11.999179 3.114756 4.556345 2.273509 3.465188 5.331756 0.000000 6.207585 5.968915 5.219271 6.246322 5.412637 5.858527 3.901774 4.651531 3.393872 3.422148 2.136470 2.167751 1.088403 4.572371 2.681048 4.851345 4.095756 5.085056 6.233367 6.434322 6.903906 5.129302 7.518191 6.443242 7.526326 7.202622 5.997077 6.753999 4.653484 2.440524 6.864846 0.000000 3.215221 5.452013 5.673550 4.068536 2.637236 5.109859 2.726528 5.175451 4.130853 2.161976 4.875863 3.398963 4.584378 1.090289 3.849006 2.148396 3.422363 4.610689 2.622760 4.828262 4.011198 5.911021 6.203938 7.074587 7.199994 4.658154 2.389991 6.058814 6.082890 5.952108 5.723431 5.535715 0.000000 4.668271 3.779191 0.972335 3.354895 4.052783 2.567284 4.074457 1.953369 3.220142 5.379917 4.025243 5.891265 5.311654 6.468810 7.270558 7.755168 8.140398 9.552852 8.845913 10.447893 10.118920 10.271441 11.816687 11.658330 12.369521 3.510945 4.564175 2.308917 2.278711 3.957463 4.378724 6.061672 6.481989 0.000000 6.743146 7.306399 6.868687 7.172376 5.958266 7.231631 4.591896 6.303125 4.815733 3.408240 4.013993 2.139217 2.626245 3.847424 1.088984 3.400267 2.171306 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0.75382 0.51792 0.92820 0.94022 0.76226 0.02575 0.10615 0.24204 1.17436 0.81408 0.75443 0.52277 0.94875 0.92549 0.75933 0.15194 -0.03575 0.23525 0.52471 0.24611 0.52119 0.24248 0.52593 0.26209 0.52185 0.23836 0.51991 0.23449 0.49756 0.15162 0.52046 0.23268 0.52093 0.22442 0.50014 0.16280 0.52187 0.24273 0.52044 0.23077 0.51979 0.23891 0.52305 0.24934 0.52015 0.23555 0.52039 0.24581 0.52089 0.24367 1.8399 -0.2386 1.0345 2.1242 -99.9450 -128.8284 -154.8227 -4.2653 4.5840 -5.5981 27.9204 -0.9630 -26.9573 -4.2653 4.5840 -5.5981 139.0922 16.8681 -4.7996 -20.5853 -29.2527 12.6768 1.8464 -14.3257 1.5439 4.3868 -9363.5388 -1733.6921 -439.2396 -149.3451 151.7189 49.7511 -41.0143 -36.0654 31.2980 -2055.7412 -2207.0105 -403.3527 18.9618 -2.5840 -61.7923 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 0 312.2335999999998 AuxInfo=1/0/N:25,24,23,22,21,19,13,11,15,14,20,16,12,18,9,17,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.694096 0.000000 4.341404 3.758728 0.000000 1.516406 2.477661 3.054033 0.000000 1.558674 3.315475 3.396639 1.491004 0.000000 2.551363 1.462217 2.489103 1.540126 2.594877 0.000000 2.597088 3.468200 3.234246 2.575791 1.487334 2.947115 0.000000 3.507314 2.463403 1.486972 2.535233 2.902083 1.549721 2.541960 0.000000 3.390987 3.108663 2.409878 2.933463 2.490705 2.558546 1.403765 1.518648 0.000000 3.517920 4.670771 4.498828 3.885465 2.547033 4.358993 1.446367 3.874215 2.474985 0.000000 4.693724 4.130402 3.258198 4.362406 3.809946 3.822686 2.454998 2.546961 1.432666 2.852515 0.000000 4.808233 5.415398 5.001341 5.066307 3.866105 5.210683 2.497418 4.381337 2.863160 1.453509 2.458585 0.000000 5.265022 5.163426 4.463022 5.228768 4.333351 4.964319 2.847604 3.833068 2.456966 2.489545 1.390724 1.437103 0.000000 3.734035 5.522447 5.617416 4.433102 2.979704 5.257464 2.520128 5.061757 3.789928 1.419701 4.270956 2.462603 3.772028 0.000000 5.906428 6.717397 6.376745 6.337686 5.031909 6.590429 3.796985 5.802945 4.284722 2.486147 3.761301 1.421609 2.492870 2.823971 0.000000 5.072352 6.800466 6.868034 5.843816 4.391021 6.624658 3.815007 6.329382 4.951311 2.476823 5.131172 2.851351 4.288207 1.412151 2.454715 0.000000 6.057712 7.350584 7.215095 6.701367 5.282041 7.228361 4.342102 6.664867 5.171803 2.896473 4.938495 2.480169 3.794076 2.486278 1.409514 1.456598 0.000000 7.435990 8.768727 8.647734 8.145777 6.713503 8.694626 5.814106 8.120457 6.617945 4.368136 6.273374 3.843386 5.026682 3.819823 2.534006 2.524576 1.472382 0.000000 5.770072 7.814296 8.046464 6.688297 5.268279 7.658379 5.004095 7.545703 6.250570 3.798353 6.549067 4.301465 5.738234 2.484146 3.780331 1.450161 2.510165 2.884766 0.000000 7.882113 9.534819 9.570442 8.724626 7.272311 9.462158 6.616043 9.061281 7.603104 5.197569 7.450178 4.991857 6.288849 4.294510 3.823467 2.882450 2.512560 1.441100 2.465908 0.000000 7.119503 9.077817 9.272225 8.049181 6.619172 8.970144 6.245133 8.776619 7.414639 4.939945 7.538550 5.149929 6.560160 3.745548 4.288710 2.463813 2.880922 2.502731 1.377722 1.451096 0.000000 8.552134 9.594983 9.336194 9.175708 7.783412 9.556545 6.714768 8.818162 7.299871 5.303859 6.690840 4.436872 5.333748 5.029437 3.015321 3.851114 2.545425 1.426372 4.309574 2.458033 3.790291 0.000000 9.288068 10.920018 10.946992 10.150844 8.698626 10.878262 8.027391 10.448958 8.974800 6.599555 8.732995 6.284203 7.506203 5.721327 5.013507 4.309373 3.820414 2.481391 3.760576 1.427050 2.497056 2.820223 0.000000 9.841441 10.953545 10.725289 10.519776 9.109430 10.940789 8.090609 10.221393 8.702975 6.666400 8.082083 5.840257 6.715754 6.272895 4.418823 4.992353 3.830403 2.468650 5.143355 2.836246 4.287326 1.403956 2.439127 0.000000 10.176911 11.566547 11.471735 10.966714 9.522478 11.550754 8.677261 10.973223 9.463982 7.230961 9.015152 6.644876 7.695904 6.570203 5.259686 5.183294 4.337287 2.865289 4.927109 2.461885 3.785165 2.451205 1.401707 1.422211 0.000000 2.199172 3.277696 3.471566 1.094610 2.241153 2.265168 3.519101 3.327471 3.902633 4.769087 5.331283 6.008511 6.211070 5.156131 7.244451 6.554933 7.516553 8.936472 7.262789 9.418957 8.637813 10.022128 10.838470 11.344289 11.721240 0.000000 2.201362 4.357626 4.030445 2.228641 1.095857 3.558314 2.218094 3.840615 3.371002 2.845159 4.589698 4.239143 4.927642 2.844264 5.222459 4.176992 5.239309 6.593877 4.844613 6.989199 6.202932 7.758825 8.396327 9.025489 9.313554 2.546512 0.000000 3.368610 2.073875 2.660951 2.177189 3.482227 1.105869 3.977100 2.177741 3.492397 5.411617 4.676456 6.247286 5.909425 6.289976 7.642355 7.673624 8.297066 9.766870 8.674607 10.526390 10.003021 10.623217 11.946250 12.011581 12.627067 2.419868 4.311912 0.000000 4.328515 2.588384 2.142755 3.472399 3.925713 2.159049 3.401606 1.108824 2.156307 4.600604 2.655836 4.851482 4.029025 5.873486 6.246723 7.065342 7.244795 8.665457 8.341814 9.697836 9.522196 9.236246 11.054332 10.635684 11.480835 4.249712 4.911117 2.539348 0.000000 5.469657 4.404453 3.335757 4.970058 4.670668 4.134055 3.436589 2.725768 2.181791 3.948065 1.095705 3.454592 2.162063 5.366592 4.651830 6.202039 5.913404 7.185499 7.629082 8.422282 8.585798 7.463342 9.662733 8.828076 9.848821 5.892830 5.501217 4.810789 2.419455 0.000000 2.017344 0.999679 4.272789 2.379033 2.925833 1.989110 3.159479 2.972056 3.184710 4.195369 4.242013 5.060901 5.056494 4.864206 6.269682 6.109855 6.754424 8.141470 7.035062 8.815213 8.293730 9.043143 10.192743 10.370990 10.899671 3.255035 3.923838 2.796132 3.295825 4.724860 0.000000 6.335202 6.053175 5.277847 6.295532 5.429223 5.925786 3.943749 4.709313 3.452845 3.479149 2.163082 2.187547 1.096161 4.646511 2.717689 4.919084 4.124419 5.129995 6.348174 6.500997 6.994832 5.136025 7.587381 6.450059 7.575164 7.278500 6.004074 6.826232 4.727532 2.499167 5.993415 0.000000 3.192260 5.409236 5.719445 4.024079 2.636145 5.103602 2.767585 5.203468 4.161172 2.182679 4.932134 3.463267 4.665434 1.095696 3.919079 2.157396 3.468574 4.680722 2.678509 4.899660 4.052278 5.976867 6.300008 7.149158 7.292853 4.591641 2.258488 6.070666 6.109888 6.010521 4.685824 5.614884 0.000000 4.958920 4.006870 0.992295 3.573962 4.204821 2.779950 4.161130 2.034367 3.259207 5.462598 4.007866 5.934774 5.289818 6.580887 7.318268 7.847709 8.190680 9.623202 9.017144 10.557942 10.254126 10.284276 11.934378 11.675430 12.445995 3.824392 4.845995 2.557411 2.314903 3.866612 4.688213 6.031708 6.639288 0.000000 6.860501 7.393669 6.934700 7.218683 5.982255 7.310756 4.651937 6.379397 4.889922 3.462648 4.070179 2.156141 2.684564 3.918673 1.095212 3.460157 2.178674 2.782060 4.681754 4.208960 4.965671 2.702921 5.183217 4.053706 5.131960 8.154901 6.234584 8.338550 6.679031 4.774545 7.022583 2.445310 5.013851 7.832817 0.000000 5.399060 7.694006 8.067100 6.380044 5.039646 7.507537 5.092618 7.593960 6.439132 4.113174 6.958638 4.917175 6.329342 2.695500 4.644784 2.192845 3.492760 3.980954 1.096254 3.464197 2.153318 5.405811 4.648609 6.212207 5.900546 6.828525 4.484728 8.468806 8.463038 8.053692 6.876492 7.059371 2.423000 9.007546 5.621180 0.000000 7.785774 9.890200 10.172773 8.774370 7.379065 9.789187 7.154979 9.696389 8.381201 5.913338 8.581752 6.220154 7.638949 4.634961 5.385106 3.462217 3.977179 3.482382 2.152893 2.193232 1.096414 4.649466 2.703033 4.898028 4.101232 9.283433 6.874536 10.798651 10.477432 9.640219 9.066193 8.090206 4.753798 11.147401 6.046353 2.492458 0.000000 8.535394 9.292267 8.903566 9.040006 7.712846 9.256728 6.500856 8.386672 6.884521 5.171946 6.095596 4.065494 4.707349 5.196527 2.704849 4.230489 2.787688 2.189912 4.980275 3.457636 4.685874 1.094356 3.914263 2.153035 3.432808 9.936373 7.807815 10.303662 8.703867 6.760263 8.832085 4.330528 6.231706 9.816828 2.027322 6.061864 5.621685 0.000000 9.770713 11.571644 11.689336 10.698029 9.254328 11.529094 8.723803 11.202969 9.761475 7.329598 9.627139 7.168908 8.449145 6.308761 5.966949 4.922334 4.688858 3.467741 4.077460 2.178153 2.703552 3.916761 1.096584 3.438028 2.171778 11.320437 8.866424 12.584984 11.859734 10.591611 10.797487 8.597485 6.736894 12.679450 6.222848 4.778431 2.445072 5.010844 0.000000 10.702732 11.639598 11.329266 11.326301 9.944177 11.645797 8.838266 10.834551 9.324416 7.447001 8.566609 6.476434 7.178187 7.191363 5.070745 5.969726 4.711371 3.456541 6.214914 3.931704 5.382786 2.168111 3.431151 1.095460 2.185222 12.182289 9.916567 12.707250 11.169193 9.214683 11.106927 6.754927 8.116092 12.254612 4.497540 7.291369 5.975781 2.471121 4.343851 0.000000 11.242591 12.644142 12.555590 12.051617 10.605333 12.643830 9.772250 12.064684 10.553949 8.325942 10.079661 7.727038 8.747017 7.645309 6.332830 6.249703 5.432565 3.960548 5.895158 3.455590 4.667658 3.441816 2.172354 2.187451 1.095280 12.796579 10.375631 13.721175 12.561864 10.891754 11.967836 8.575856 8.337656 13.529055 6.144139 6.816166 4.796431 4.331178 2.508945 2.517371 0.000000 0.6349597 0.1062617 0.0953364 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= 268 269 270 270 270 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13824 LenP2D= 44043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.86D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 268 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1071.84744735889 -1071.96136502155 -0.113917662655 -1072.13865448482 -0.177289463269 -1072.15677344957 -0.018118964755 -1072.16170674587 -0.004933296295 -1072.16470722072 -0.003000474854 -1072.16485143470 -0.000144213982 -1072.16487300757 -0.000021572868 -1072.16502681823 -0.000153810656 -1072.16505268476 -0.000025866533 -1072.16504520283 0.000007481932 -1072.16505373050 -0.000008527670 -1072.16505396957 -0.000000239073 -1072.16505397110 -0.000000001535 -1072.16505397123 -0.000000000124 -1072.16505397139 -0.000000000160 -1072.16505397134 0.000000000045 -1072.16505397 17 1.068569550679e+03 -6.524135110341e+03 2.371135856333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23861256e-01 -9.38802991e-02 4.06998225e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012255241 -0.045793785 -0.048205349 -0.004014470 0.021110122 -0.019761474 -0.007373475 -0.001095807 0.030498666 0.003641931 0.016162798 0.029428618 -0.004225167 0.035441895 0.024909227 0.003619046 0.008593939 0.000796486 0.021911298 0.004628981 0.001266616 -0.009450656 0.000563924 -0.021650265 0.008870717 -0.032313229 0.003546761 0.005568125 -0.028003054 0.003995676 -0.014080190 0.016586983 -0.003743312 -0.020880321 0.012172385 -0.001936685 0.018174866 0.021703599 -0.001664083 0.002989868 -0.006669667 0.001947416 -0.018726490 -0.001383535 -0.000859274 0.031371777 -0.003330014 0.001531284 0.012401931 0.031667457 -0.003233915 -0.010062150 0.014991297 -0.002293523 -0.035290731 -0.029838067 0.002253503 -0.013370114 0.009685549 -0.001754320 0.034033484 -0.033701362 0.005654051 0.003390038 0.008686763 -0.000922842 -0.015694164 0.000582515 -0.000776071 0.011669907 0.018036115 -0.001710287 -0.015756300 -0.016089256 0.001324662 0.002395183 -0.013259996 0.005216587 -0.007621342 -0.007739654 0.003105863 0.010750324 0.001550147 0.010940982 0.001962910 0.003656885 -0.011178837 0.004945780 0.003454801 -0.000284027 0.001435442 -0.012654731 -0.010857064 -0.004756772 0.003381087 -0.000554946 0.000921348 -0.003855714 -0.000187136 0.018110504 0.001650608 0.005746468 -0.001682557 0.004318849 -0.000653007 0.004856316 -0.003151301 0.000493397 -0.005178670 -0.002702036 0.000092234 0.005807780 0.003569472 -0.000213014 0.000362777 -0.006328694 0.000786943 -0.002012517 0.005926977 -0.000820526 -0.006760023 -0.000213246 -0.000275481 0.048205349 0.014286823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.20424016745 -1072.20426080718 -0.000020639730 -1072.20425874318 0.000002063999 -1072.20426161888 -0.000002875697 -1072.20426171600 -0.000000097116 -1072.20426173980 -0.000000023806 -1072.20426174124 -0.000000001437 -1072.20426174140 -0.000000000161 -1072.20426174147 -0.000000000069 -1072.20426174 9 1.066956237613e+03 -6.478832225950e+03 2.349220084470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V V V V -18.788100 -18.771486 -18.752984 -9.968130 -9.966976 -9.962987 -9.962028 -9.928185 -9.927517 -9.927446 -9.926397 -9.926212 -9.925452 -9.925427 -9.922838 -9.916719 -9.914549 -9.913986 -9.913185 -9.913005 -9.912933 -9.912643 -9.912241 -9.912195 -9.911758 -0.972444 -0.936958 -0.919566 -0.814919 -0.796846 -0.767633 -0.740700 -0.722390 -0.715085 -0.689738 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1.869439 1.513352 1.287226 1.906495 1.151278 1.500700 2.032793 2.020319 1.486709 2.177513 1.349945 1.310763 1.457562 1.431786 1.590589 1.491665 1.581875 1.881094 1.810648 1.895266 1.577586 1.665438 1.251416 1.527277 1.548894 1.525119 1.276023 1.276572 1.556716 1.214230 1.242846 1.265035 1.368100 1.537407 1.364785 1.451904 1.525378 1.817727 1.796871 1.534931 1.432450 1.872256 1.552113 1.676851 1.857471 1.315616 1.592977 1.352779 1.197509 1.134085 1.192952 1.302205 1.467934 1.244752 1.294254 1.438809 1.376893 1.489531 1.537475 1.822242 1.722190 1.938275 1.433129 1.749637 1.575340 1.552839 1.711753 1.882894 1.798299 1.651393 1.898632 1.588683 1.642226 1.600014 1.804926 1.512271 2.130046 1.630979 1.858100 1.856141 1.930624 1.766947 1.828793 1.911420 1.744452 2.061515 1.781886 1.902398 1.904034 2.002616 2.231325 2.016324 2.366341 2.095025 1.831768 1.838653 1.942041 1.895904 1.884796 2.141766 1.965810 1.693885 1.963547 2.026720 2.199227 1.720429 2.146396 2.046866 2.352665 2.455028 1.795908 2.137067 2.595695 2.232933 2.350091 1.674161 2.235220 2.055727 3.088986 2.227462 2.600139 3.284360 2.526181 2.504062 2.772075 3.173401 2.509178 2.449601 2.300476 2.182468 2.156474 2.399880 2.481231 2.235497 2.738648 2.484147 2.557326 2.608901 2.701317 2.598178 2.834661 2.669355 2.703585 2.942544 2.834263 2.845028 2.776854 2.907927 2.762618 2.888860 2.971635 2.924502 2.710891 2.956352 2.989986 2.897164 2.981979 2.837559 2.749528 2.879902 2.898098 2.723952 2.841717 2.946526 2.726136 2.788134 3.028232 2.919967 2.997822 2.980632 2.901525 3.145963 3.022546 3.083974 2.902356 2.893690 2.905079 3.023570 2.888390 2.930802 5.023898 4.911073 5.018951 57.413491 57.411337 57.408423 57.417034 57.403828 57.405636 57.401955 57.404064 57.406506 57.405808 57.399441 57.395619 57.400262 57.401807 57.405132 57.405310 57.398058 57.398700 57.390104 57.397370 57.386302 57.383539 105.849273 105.847026 105.846158 1.066956237613D+03 PT8193.400S Tue Sep 5 00:59:18 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.233902 -0.394708 -0.408345 -0.134599 -0.250715 -0.249496 0.156635 -0.364659 0.469908 0.200314 -0.496244 0.530477 -0.507789 -0.673666 -0.683773 0.527746 0.234137 0.199822 -0.537281 0.453075 -0.513408 -0.382257 -0.444767 -0.264763 -0.250648 0.229175 0.236330 0.211983 0.239782 0.245595 0.350828 0.246858 0.254646 0.337064 0.235401 0.248785 0.241296 0.227608 0.244306 0.233807 0.235441 0.00000 -9.96299 -9.96203 -9.92818 -9.92752 -9.92745 -9.92640 -9.92621 -9.92545 -9.92543 -9.92284 -9.91672 -9.91455 -9.91399 -9.91318 -9.91300 -9.91293 -9.91264 -9.91224 -9.91220 -9.91176 -0.97244 -0.93696 -0.91957 -0.81492 -0.79685 -0.76763 -0.74070 -0.72239 -0.71508 -0.68974 -0.68729 -0.66282 -0.65159 -0.63662 -0.59569 -0.58534 -0.57322 -0.56344 -0.55313 -0.53304 -0.52236 -0.49675 -0.48975 -0.46932 -0.46629 -0.45993 -0.44848 -0.44198 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S 1.13277 0.85892 0.97813 0.96745 1.01412 1.22368 1.05418 0.29611 0.43127 0.35024 1.13235 0.85945 0.94530 0.91210 1.19489 1.25855 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1.17431 0.81382 0.74369 0.61638 0.92065 0.93850 0.76789 0.21103 0.24047 0.25204 1.17434 0.81375 0.75225 0.45985 0.92960 0.90999 0.76815 -0.17053 -0.33419 0.20013 1.17433 0.81369 0.74816 0.49233 0.91415 0.91724 0.77478 -0.11446 -0.17952 0.21019 1.17434 0.81374 0.74977 0.48200 0.90820 0.91892 0.77769 -0.10464 -0.12882 0.21440 1.17436 0.81396 0.74960 0.57170 0.93466 0.92204 0.76147 0.17207 0.15868 0.24961 1.17435 0.81381 0.75456 0.45551 0.92416 0.91220 0.77057 -0.15393 -0.27229 0.20438 1.17437 0.81395 0.75011 0.57170 0.93905 0.91803 0.75706 0.18818 0.11171 0.24867 1.17436 0.81399 0.75072 0.55022 0.92834 0.92873 0.76179 0.06246 0.15022 0.24406 1.17438 0.81398 0.75204 0.56195 0.91665 0.93802 0.75864 0.08319 0.18376 0.25050 1.17441 0.81409 0.75337 0.53754 0.92036 0.92999 0.75457 0.02396 0.10555 0.24519 1.17441 0.81413 0.75404 0.54033 0.94082 0.91189 0.75377 0.14699 -0.02825 0.24076 0.51648 0.24844 0.51586 0.24079 0.51819 0.25020 0.51474 0.24061 0.51556 0.24616 0.46852 0.16052 0.51608 0.23814 0.51729 0.22669 0.48926 0.16825 0.51834 0.24707 0.51605 0.23901 0.51551 0.24852 0.51952 0.25612 0.51612 0.24308 0.51598 0.25498 0.51588 0.25331 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.306864 -0.445059 -0.435233 -0.167852 -0.236496 -0.178615 0.187366 -0.356505 0.422842 0.192130 -0.447356 0.503847 -0.505678 -0.666467 -0.678785 0.496647 0.249109 0.194414 -0.508142 0.416682 -0.472852 -0.364882 -0.433094 -0.259032 -0.248879 0.235084 0.243346 0.231616 0.244656 0.238278 0.370966 0.245780 0.256021 0.342490 0.234589 0.244947 0.235969 0.224358 0.240795 0.229043 0.230814 0.00000 -3.61539877e-01 3.87080361e-01 7.13082670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9189 0.9839 1.8125 2.2578 -119.1233 -128.4225 -156.9618 4.5022 13.2049 -7.2768 15.7125 6.4133 -22.1259 4.5022 13.2049 -7.2768 -29.4618 25.8207 0.7556 -29.7876 29.0256 79.7955 -17.5520 -7.6447 7.4220 -8.7594 -10304.2228 -1798.7571 -460.8779 202.7510 583.5111 73.7398 -50.3220 -9.7247 20.4595 -2085.7974 -2372.0680 -421.8032 -61.2930 26.8204 -24.6159 0 -1072.2042617 9.982E-9 8.584E-5 11.6818939,4.7681666,-16.4500605,3.347248,9.8175037,-5.4100977 C01 [X(C22H16O3)] -0.3615399 0.3870804 0.7130827 @ -0.000307301 -0.000134547 -0.000171849 0.000300611 0.000209800 -0.000044017 -0.000016545 0.000095955 0.000065851 0.000464580 0.000245424 0.000285831 0.000039349 -0.000187188 -0.000079295 -0.000194294 -0.000037732 0.000015387 -0.000033806 0.000033099 -0.000019715 0.000013920 -0.000031744 -0.000087470 0.000038521 -0.000032304 0.000024065 -0.000035354 0.000101634 -0.000003561 -0.000009190 0.000027209 0.000007296 0.000041709 -0.000092434 0.000018186 -0.000002389 -0.000013438 -0.000008074 0.000011565 -0.000029458 0.000000683 0.000047256 0.000037049 -0.000006085 -0.000090847 0.000074060 -0.000010229 -0.000023592 -0.000096794 0.000007342 0.000019322 -0.000063512 0.000006956 0.000061402 0.000023759 -0.000001679 0.000050680 0.000044758 -0.000004423 -0.000062883 0.000027364 -0.000005234 -0.000017451 0.000015823 -0.000002526 0.000009166 -0.000019717 0.000001966 -0.000002626 -0.000015321 -0.000000546 0.000020678 0.000016566 -0.000002036 -0.000099449 -0.000040181 -0.000027954 -0.000038215 0.000043975 0.000014041 -0.000023219 0.000000127 -0.000066600 -0.000006407 -0.000004832 0.000017435 0.000003235 -0.000013628 0.000006578 -0.000163778 -0.000160870 0.000092583 0.000013993 -0.000006559 0.000006620 0.000000004 0.000006827 0.000000721 -0.000006416 -0.000052854 -0.000020410 0.000006423 -0.000011207 -0.000001872 -0.000007652 0.000009839 -0.000000409 0.000005232 0.000011564 -0.000002299 -0.000010146 -0.000005074 0.000000914 -0.000006035 0.000020638 -0.000002965 0.000000810 -0.000006111 -0.000000723 0.000009137 0.000010035 -0.000002485 312.2335999999998 AuxInfo=1/0/N:25,24,23,22,21,19,13,11,15,14,20,16,12,18,9,17,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000163524 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C22H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:25,24,23,22,21,19,13,11,15,14,20,16,12,18,9,17,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-974.inp" -scrdir="/scratch/" chk=000163524-Freq.chk nprocshared=8 mem=21GB #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 000163524 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000464 0.000086 0.011244 0.002469 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.050247e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1990.4516368257 282 664 282 86 86 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 41 41 41 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 0 312.2335999999998 AuxInfo=1/0/N:25,24,23,22,21,19,13,11,15,14,20,16,12,18,9,17,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.694095 0.000000 4.341404 3.758728 0.000000 1.516406 2.477661 3.054033 0.000000 1.558675 3.315475 3.396638 1.491005 0.000000 2.551362 1.462217 2.489104 1.540126 2.594877 0.000000 2.597088 3.468199 3.234246 2.575790 1.487333 2.947115 0.000000 3.507314 2.463403 1.486971 2.535233 2.902083 1.549721 2.541960 0.000000 3.390987 3.108663 2.409878 2.933464 2.490705 2.558547 1.403765 1.518648 0.000000 3.517921 4.670771 4.498827 3.885464 2.547033 4.358993 1.446367 3.874215 2.474985 0.000000 4.693724 4.130402 3.258197 4.362406 3.809946 3.822687 2.454998 2.546961 1.432665 2.852515 0.000000 4.808233 5.415397 5.001341 5.066307 3.866105 5.210683 2.497418 4.381337 2.863160 1.453509 2.458585 0.000000 5.265022 5.163426 4.463021 5.228768 4.333351 4.964319 2.847603 3.833068 2.456965 2.489545 1.390724 1.437103 0.000000 3.734036 5.522447 5.617416 4.433102 2.979704 5.257464 2.520129 5.061757 3.789929 1.419701 4.270957 2.462604 3.772028 0.000000 5.906428 6.717397 6.376744 6.337686 5.031908 6.590429 3.796985 5.802945 4.284721 2.486147 3.761301 1.421609 2.492870 2.823970 0.000000 5.072353 6.800466 6.868034 5.843816 4.391021 6.624658 3.815007 6.329382 4.951311 2.476824 5.131172 2.851352 4.288207 1.412151 2.454714 0.000000 6.057713 7.350585 7.215095 6.701367 5.282042 7.228362 4.342102 6.664868 5.171803 2.896473 4.938496 2.480170 3.794076 2.486278 1.409514 1.456598 0.000000 7.435990 8.768727 8.647733 8.145777 6.713502 8.694626 5.814106 8.120457 6.617945 4.368136 6.273374 3.843387 5.026682 3.819823 2.534006 2.524576 1.472381 0.000000 5.770073 7.814295 8.046464 6.688297 5.268279 7.658379 5.004095 7.545703 6.250570 3.798353 6.549067 4.301466 5.738234 2.484146 3.780331 1.450162 2.510165 2.884766 0.000000 7.882113 9.534819 9.570441 8.724626 7.272310 9.462159 6.616043 9.061281 7.603104 5.197570 7.450178 4.991857 6.288849 4.294509 3.823467 2.882449 2.512559 1.441100 2.465908 0.000000 7.119504 9.077817 9.272225 8.049181 6.619172 8.970145 6.245134 8.776619 7.414640 4.939945 7.538551 5.149931 6.560161 3.745549 4.288711 2.463814 2.880923 2.502731 1.377723 1.451096 0.000000 8.552134 9.594983 9.336193 9.175708 7.783412 9.556545 6.714768 8.818162 7.299871 5.303859 6.690841 4.436873 5.333749 5.029436 3.015322 3.851114 2.545424 1.426372 4.309575 2.458034 3.790292 0.000000 9.288068 10.920018 10.946991 10.150844 8.698626 10.878262 8.027392 10.448958 8.974800 6.599555 8.732996 6.284203 7.506203 5.721326 5.013508 4.309373 3.820413 2.481391 3.760576 1.427050 2.497056 2.820223 0.000000 9.841442 10.953545 10.725288 10.519776 9.109430 10.940789 8.090609 10.221393 8.702975 6.666400 8.082083 5.840257 6.715754 6.272895 4.418824 4.992352 3.830402 2.468651 5.143355 2.836246 4.287326 1.403956 2.439127 0.000000 10.176911 11.566547 11.471735 10.966714 9.522477 11.550754 8.677261 10.973223 9.463982 7.230961 9.015153 6.644877 7.695904 6.570203 5.259686 5.183294 4.337287 2.865289 4.927109 2.461885 3.785165 2.451205 1.401707 1.422211 0.000000 2.199171 3.277696 3.471566 1.094610 2.241153 2.265168 3.519101 3.327471 3.902633 4.769086 5.331283 6.008511 6.211070 5.156131 7.244451 6.554933 7.516554 8.936471 7.262789 9.418957 8.637814 10.022128 10.838470 11.344289 11.721240 0.000000 2.201363 4.357626 4.030444 2.228641 1.095857 3.558315 2.218094 3.840615 3.371003 2.845159 4.589698 4.239143 4.927641 2.844264 5.222459 4.176992 5.239310 6.593877 4.844613 6.989199 6.202933 7.758826 8.396327 9.025489 9.313553 2.546512 0.000000 3.368609 2.073874 2.660952 2.177189 3.482227 1.105868 3.977100 2.177741 3.492397 5.411616 4.676456 6.247285 5.909424 6.289976 7.642355 7.673624 8.297067 9.766869 8.674607 10.526390 10.003021 10.623217 11.946250 12.011581 12.627066 2.419867 4.311912 0.000000 4.328515 2.588384 2.142754 3.472399 3.925712 2.159049 3.401606 1.108824 2.156307 4.600603 2.655836 4.851482 4.029024 5.873486 6.246723 7.065342 7.244796 8.665457 8.341814 9.697836 9.522197 9.236246 11.054332 10.635684 11.480835 4.249711 4.911117 2.539348 0.000000 5.469657 4.404453 3.335756 4.970058 4.670667 4.134055 3.436588 2.725767 2.181791 3.948065 1.095705 3.454592 2.162063 5.366593 4.651830 6.202039 5.913404 7.185500 7.629082 8.422282 8.585798 7.463342 9.662733 8.828076 9.848821 5.892830 5.501217 4.810789 2.419455 0.000000 2.017343 0.999679 4.272789 2.379033 2.925834 1.989110 3.159478 2.972057 3.184710 4.195368 4.242013 5.060900 5.056494 4.864206 6.269681 6.109855 6.754425 8.141469 7.035061 8.815212 8.293730 9.043143 10.192743 10.370990 10.899670 3.255035 3.923838 2.796132 3.295825 4.724860 0.000000 6.335202 6.053175 5.277847 6.295532 5.429222 5.925786 3.943749 4.709314 3.452845 3.479150 2.163082 2.187547 1.096162 4.646511 2.717689 4.919084 4.124420 5.129995 6.348174 6.500997 6.994833 5.136025 7.587381 6.450059 7.575164 7.278500 6.004074 6.826232 4.727532 2.499168 5.993415 0.000000 3.192260 5.409235 5.719445 4.024078 2.636144 5.103602 2.767585 5.203468 4.161172 2.182679 4.932133 3.463267 4.665433 1.095696 3.919078 2.157397 3.468574 4.680722 2.678509 4.899660 4.052279 5.976867 6.300009 7.149158 7.292853 4.591641 2.258488 6.070666 6.109888 6.010520 4.685824 5.614884 0.000000 4.958919 4.006870 0.992295 3.573962 4.204821 2.779951 4.161130 2.034367 3.259208 5.462598 4.007866 5.934773 5.289818 6.580888 7.318267 7.847709 8.190681 9.623202 9.017144 10.557941 10.254126 10.284276 11.934378 11.675430 12.445995 3.824391 4.845995 2.557411 2.314903 3.866612 4.688213 6.031708 6.639288 0.000000 6.860501 7.393669 6.934699 7.218683 5.982254 7.310757 4.651937 6.379398 4.889922 3.462648 4.070179 2.156141 2.684564 3.918673 1.095212 3.460157 2.178674 2.782060 4.681754 4.208959 4.965671 2.702921 5.183217 4.053706 5.131960 8.154901 6.234583 8.338549 6.679031 4.774545 7.022582 2.445310 5.013850 7.832817 0.000000 5.399061 7.694005 8.067100 6.380044 5.039645 7.507537 5.092618 7.593960 6.439132 4.113173 6.958638 4.917175 6.329342 2.695500 4.644784 2.192845 3.492760 3.980953 1.096253 3.464196 2.153318 5.405811 4.648609 6.212207 5.900546 6.828525 4.484728 8.468806 8.463038 8.053692 6.876491 7.059371 2.423000 9.007546 5.621179 0.000000 7.785775 9.890200 10.172773 8.774370 7.379065 9.789188 7.154979 9.696389 8.381201 5.913338 8.581752 6.220155 7.638949 4.634961 5.385106 3.462217 3.977179 3.482382 2.152893 2.193231 1.096413 4.649466 2.703033 4.898028 4.101231 9.283433 6.874536 10.798651 10.477432 9.640219 9.066193 8.090207 4.753799 11.147401 6.046352 2.492458 0.000000 8.535394 9.292267 8.903566 9.040006 7.712846 9.256728 6.500856 8.386673 6.884521 5.171946 6.095596 4.065494 4.707349 5.196527 2.704849 4.230488 2.787688 2.189912 4.980275 3.457635 4.685875 1.094356 3.914263 2.153034 3.432808 9.936373 7.807815 10.303662 8.703867 6.760263 8.832085 4.330528 6.231705 9.816828 2.027322 6.061864 5.621684 0.000000 9.770713 11.571644 11.689335 10.698029 9.254328 11.529094 8.723803 11.202969 9.761474 7.329598 9.627139 7.168908 8.449145 6.308761 5.966949 4.922333 4.688857 3.467741 4.077460 2.178153 2.703551 3.916761 1.096584 3.438028 2.171779 11.320436 8.866424 12.584983 11.859734 10.591611 10.797486 8.597485 6.736893 12.679450 6.222848 4.778430 2.445071 5.010843 0.000000 10.702732 11.639598 11.329266 11.326301 9.944177 11.645797 8.838266 10.834551 9.324416 7.447001 8.566609 6.476434 7.178188 7.191363 5.070746 5.969725 4.711371 3.456542 6.214914 3.931704 5.382786 2.168111 3.431151 1.095459 2.185221 12.182289 9.916567 12.707249 11.169193 9.214684 11.106927 6.754927 8.116092 12.254612 4.497540 7.291368 5.975780 2.471121 4.343851 0.000000 11.242591 12.644142 12.555589 12.051617 10.605333 12.643830 9.772250 12.064685 10.553949 8.325942 10.079661 7.727038 8.747017 7.645309 6.332830 6.249703 5.432564 3.960549 5.895158 3.455590 4.667658 3.441816 2.172354 2.187451 1.095280 12.796579 10.375632 13.721175 12.561864 10.891754 11.967836 8.575856 8.337656 13.529055 6.144139 6.816166 4.796431 4.331178 2.508946 2.517370 0.000000 C22H16O3 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 0 312.2335999999998 AuxInfo=1/0/N:25,24,23,22,21,19,13,11,15,14,20,16,12,18,9,17,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6349597 0.1062617 0.0953364 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= 16653 NPrTT= 86478 LenC2= 13824 LenP2D= 44043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.86D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 268 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1071.92141106861 -1072.02238194107 -0.100970872459 -1072.17274964435 -0.150367703287 -1072.19375827711 -0.021008632753 -1072.20110692924 -0.007348652131 -1072.20409212175 -0.002985192515 -1072.20411698978 -0.000024868027 -1072.20414862426 -0.000031634480 -1072.20425716418 -0.000108539921 -1072.20425674057 0.000000423607 -1072.20425768017 -0.000000939599 -1072.20425789952 -0.000000219346 -1072.20425795964 -0.000000060118 -1072.20425796097 -0.000000001339 -1072.20425796121 -0.000000000231 -1072.20425796124 -0.000000000033 -1072.20425796123 0.000000000004 -1072.20425796 17 1.066956259081e+03 -6.478832278150e+03 2.349220124282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738724. IVT= 261616 IEndB= 261616 NGot= 2818572288 MDV= 2022166017 LenX= 2022166017 LenY= 2022086052 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489416. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.54D+03 2.19D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.71D+02 2.54D+00. 123 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.67D+00 8.03D-02. 123 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 7.96D-04 1.80D-03. 102 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.44D-07 2.83D-05. 15 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.81D-11 4.40D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 6.44D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 612 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 483.920 -14.508 250.145 9.266 11.952 117.973 917.079 -44.434 584.027 21.713 32.820 205.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3693.900S Tue Sep 5 01:07:07 2017 -18.78810 -18.77149 -18.75298 -9.96813 -9.96698 -9.96299 -9.96203 -9.92818 -9.92752 -9.92745 -9.92640 -9.92621 -9.92545 -9.92543 -9.92284 -9.91672 -9.91455 -9.91399 -9.91318 -9.91300 -9.91293 -9.91264 -9.91224 -9.91220 -9.91176 -0.97244 -0.93696 -0.91957 -0.81492 -0.79685 -0.76763 -0.74070 -0.72239 -0.71508 -0.68974 -0.68729 -0.66282 -0.65159 -0.63662 -0.59569 -0.58534 -0.57322 -0.56344 -0.55313 -0.53304 -0.52236 -0.49675 -0.48975 -0.46932 -0.46629 -0.45993 -0.44848 -0.44198 -0.43197 -0.42896 -0.41155 -0.40363 -0.39868 -0.38994 -0.38703 -0.38626 -0.37948 -0.37287 -0.36551 -0.36387 -0.35196 -0.34606 -0.33976 -0.33356 -0.32586 -0.31325 -0.30908 -0.30270 -0.30010 -0.29358 -0.28998 -0.28007 -0.27237 -0.26600 -0.24930 -0.24199 -0.23665 -0.23045 -0.20982 -0.20746 -0.18759 -0.09925 -0.07288 -0.05149 -0.04053 -0.01639 0.00053 0.00945 0.03526 0.04078 0.06130 0.08469 0.08591 0.09013 0.09816 0.10044 0.10511 0.10774 0.11660 0.12171 0.12755 0.12867 0.13154 0.13610 0.14215 0.14709 0.15191 0.15536 0.17567 0.17900 0.18685 0.19186 0.19481 0.20246 0.20591 0.21247 0.21364 0.22029 0.22216 0.22721 0.23803 0.24048 0.24820 0.25136 0.25971 0.27059 0.27354 0.28407 0.28591 0.29243 0.29383 0.29784 0.30672 0.30705 0.31948 0.32021 0.32225 0.32841 0.32878 0.33524 0.34054 0.34391 0.34997 0.35313 0.35664 0.36075 0.36364 0.36754 0.36874 0.37160 0.37308 0.37932 0.37942 0.38945 0.39420 0.39649 0.39924 0.40723 0.41105 0.41574 0.42279 0.42715 0.42903 0.43437 0.44244 0.44594 0.45946 0.46642 0.48354 0.49100 0.49787 0.50177 0.50916 0.51222 0.52633 0.53327 0.53952 0.54778 0.55441 0.55776 0.56429 0.58272 0.58948 0.59638 0.60732 0.61475 0.62436 0.63079 0.63390 0.64729 0.65894 0.67212 0.67730 0.68476 0.69390 0.71129 0.72580 0.75171 0.76108 0.78967 0.79941 0.80895 0.82293 0.84165 0.86355 0.87542 0.88178 0.88485 0.90659 0.90748 0.92873 0.93150 0.94292 0.95662 0.96264 0.96656 0.97311 0.97853 0.99055 1.00281 1.00610 1.00912 1.02783 1.03125 1.04710 1.05864 1.08924 1.12222 1.12893 1.13519 1.14330 1.16318 1.16846 1.18521 1.19885 1.22002 1.22881 1.24564 1.25569 1.27751 1.29960 1.30800 1.33575 1.37408 1.41249 1.41443 1.43691 1.45491 1.50377 1.62371 1.71094 1.77544 22.24742 22.41663 22.47547 22.49313 22.54016 22.56542 22.57135 22.57887 22.59997 22.62969 22.63657 22.64364 22.66803 22.68273 22.70751 22.73834 22.75515 22.76965 22.77216 22.79480 22.80219 22.82737 41.47158 41.50782 41.54184 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.306864 -0.445058 -0.435234 -0.167847 -0.236502 -0.178620 0.187350 -0.356505 0.422859 0.192134 -0.447353 0.503842 -0.505678 -0.666467 -0.678783 0.496650 0.249112 0.194413 -0.508142 0.416683 -0.472855 -0.364879 -0.433095 -0.259035 -0.248878 0.235083 0.243348 0.231618 0.244656 0.238278 0.370966 0.245779 0.256021 0.342490 0.234588 0.244946 0.235969 0.224357 0.240795 0.229044 0.230813 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 22 23 24 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.306864 -0.074092 -0.092744 0.067236 0.006847 0.052998 0.187350 -0.111849 0.422859 0.192134 -0.209075 0.503842 -0.259899 -0.410446 -0.444195 0.496650 0.249112 0.194413 -0.263196 0.416683 -0.236886 -0.140522 -0.192301 -0.029991 -0.018065 0.00000 3.60238125e-01 3.88900344e-01 -7.12743439e-01 4.83920297e+02 -1.45083556e+01 2.50145094e+02 9.26628345e+00 1.19515663e+01 1.17973063e+02 -3.8087 -0.0004 0.0003 0.0006 3.4655 8.9549 32.7739 42.4691 63.8599 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7512 42.4441 63.8595 84.8476 105.9586 124.3295 153.1837 170.2419 186.9472 193.5490 251.2864 256.5567 265.6682 292.7495 319.6587 337.9763 376.3993 388.3527 407.7059 429.3098 438.4863 457.7308 477.3148 491.1546 493.8599 505.5697 530.4089 538.3017 551.3298 566.6664 588.2665 628.2673 632.6438 643.1278 674.9213 710.0211 716.1979 729.6324 740.7819 758.4670 759.5292 802.3658 814.7728 826.8162 830.2883 833.4477 836.5410 858.5040 871.3210 887.5608 910.9398 916.9729 929.8297 950.4191 958.1455 979.7554 984.8276 986.9791 993.6802 1003.7316 1009.0712 1041.7225 1066.6761 1079.8511 1100.1978 1111.4488 1156.9004 1166.0849 1178.7114 1195.8515 1209.9516 1216.2841 1217.6866 1226.6648 1233.3978 1237.7180 1258.0678 1284.7548 1291.2899 1298.2415 1304.2718 1316.4027 1348.8601 1368.3953 1381.0730 1391.8310 1405.2704 1410.7873 1418.2834 1432.0323 1442.4302 1455.7132 1462.5083 1480.6060 1508.6767 1559.5413 1570.5557 1598.1139 1616.2258 1627.8949 1633.4134 2994.9157 3015.5808 3116.6442 3119.7762 3123.0893 3123.7208 3132.0939 3135.1514 3138.4739 3139.3759 3145.0737 3147.8417 3151.2467 3165.9771 3417.7866 3541.2290 6.2661 5.2930 6.3970 4.5014 6.2511 5.4842 4.9995 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