Gaussian 09 GINC-KIMIK2032 CBGUSER 000103845 EM64L-G09RevD.01 29-Jul-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 210.1665999999999 0 1 AuxInfo=1/0/N:17,11,8,9,16,13,10,14,12,4,15,5,6,7,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,11.3,13.3,14.3/rA:40ONCCCC3C3CCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s3;s2;s5;s7;s6;s1s10;s12;s13s15;s15;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6998.inp" -scrdir="/scratch/" chk=000103845.chk nprocshared=4 mem=7GB #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 000103845 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 14 40 3 7 10 4 8 9 5 18 19 6 11 20 7 13 12 21 22 23 24 25 26 14 27 28 29 30 31 15 32 16 33 34 35 16 17 36 37 38 39 1.4217 0.9724 1.4805 1.4036 1.4642 1.5418 1.5452 1.5396 1.5297 1.0984 1.1005 1.5196 1.5357 1.0969 1.4196 1.4107 1.4149 1.0959 1.0946 1.0966 1.0953 1.0952 1.0957 1.5177 1.0968 1.098 1.0958 1.0948 1.0957 1.3964 1.0862 1.3911 1.0862 1.0926 1.0935 1.3836 1.4914 1.0862 1.0954 1.0953 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 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 14 3 3 7 2 2 2 4 4 8 3 3 3 5 5 18 4 4 4 6 6 11 5 5 7 2 2 6 3 3 3 21 21 22 3 3 3 24 24 25 2 2 2 14 14 27 5 5 5 29 29 30 7 7 15 6 6 16 1 1 1 10 10 34 12 12 16 13 13 15 15 15 15 37 37 38 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 40 7 10 10 4 8 9 8 9 9 5 18 19 18 19 19 6 11 20 11 20 20 7 13 13 6 12 12 21 22 23 22 23 23 24 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 10 34 35 34 35 35 16 17 17 15 36 36 37 38 39 38 39 39 107.5778 121.2614 119.4326 118.4931 110.3984 110.6758 109.3939 106.1932 110.9545 109.1857 112.6936 109.7945 109.3232 109.6919 108.897 106.229 108.7654 108.3421 109.684 115.0645 107.5055 107.3989 120.1698 119.9199 119.8602 121.8969 121.2299 116.8732 111.2713 112.4957 110.7962 107.8015 107.5345 106.6935 111.7377 111.881 111.0604 106.7437 107.1885 107.9816 111.5599 110.7875 112.1963 108.12 111.437 102.3016 110.7703 111.585 111.5359 106.6331 108.0183 108.093 122.4605 121.4488 116.0814 121.4303 121.0486 117.5211 109.4 107.7101 107.7761 112.9937 111.9536 106.7825 119.8196 120.0769 120.1022 119.4791 119.424 121.0969 110.8015 111.5256 110.0909 107.0244 108.8963 108.3993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 7 7 7 10 10 10 3 3 10 10 3 3 3 7 7 7 2 2 2 8 8 8 9 9 9 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 8 8 8 3 3 3 18 18 18 19 19 19 4 4 11 11 20 20 4 4 4 6 6 6 20 20 20 5 5 13 13 5 5 7 7 2 2 6 6 2 2 2 27 27 27 28 28 28 7 7 32 32 6 6 33 33 12 12 17 17 12 12 12 16 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 14 14 14 3 3 3 3 3 3 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 10 34 35 4 8 9 4 8 9 6 12 6 12 14 27 28 14 27 28 5 18 19 5 18 19 5 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 11 20 6 11 20 6 11 20 7 13 7 13 7 13 29 30 31 29 30 31 29 30 31 2 12 2 12 16 33 16 33 15 32 15 32 1 34 35 1 34 35 1 34 35 16 17 16 17 15 36 15 36 13 36 13 36 37 38 39 37 38 39 60.1869 -176.6377 -61.7601 23.3159 140.5968 -99.0562 -167.1647 -49.8838 70.4632 3.2399 -176.8132 -166.3752 13.5717 102.118 -18.3916 -132.0337 -88.0725 151.4178 37.7757 -52.9641 -175.5581 68.2766 -172.9808 64.4252 -51.7401 68.4871 -54.1069 -170.2722 -56.4557 64.6295 -176.0393 63.3805 -175.5343 -56.2031 -176.9269 -55.8417 63.4896 -67.1498 52.4771 173.217 170.8113 -69.5617 51.1782 54.1036 173.7305 -65.5296 54.5012 -179.7657 -62.8177 177.1528 -57.1141 59.8338 -66.9818 58.7513 175.6993 -27.802 154.7738 -149.5244 33.0514 90.895 -86.5292 51.7403 170.3784 -68.6125 173.6916 -67.6704 53.3388 -66.6689 51.9692 172.9783 -0.7687 179.2822 176.657 -3.2921 -179.8864 0.1601 2.6813 -177.2722 -178.0161 0.8314 1.9334 -179.2191 178.4878 58.5021 -62.1105 -59.4518 -179.4375 59.9499 52.2221 -67.7636 171.6238 0.1802 179.7637 -178.7251 0.8583 -0.4925 179.517 179.4625 -0.5279 -0.9371 179.0531 179.4795 -0.5302 40.6692 159.781 -79.8508 -139.7485 -20.6367 99.7315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10296 LenP2D= 33716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.14D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00235 0.00270 0.00295 0.00392 0.00648 0.00872 0.01101 0.01210 0.01275 0.01361 0.01448 0.01670 0.01986 0.02058 0.02068 0.02212 0.02247 0.02659 0.03394 0.03610 0.04550 0.04708 0.04899 0.05113 0.05202 0.05293 0.05362 0.05433 0.05467 0.05483 0.05559 0.05615 0.05697 0.06074 0.06133 0.07195 0.07269 0.07326 0.08477 0.09193 0.09661 0.11898 0.13176 0.13374 0.13907 0.14578 0.15658 0.15954 0.15968 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16023 0.16083 0.16106 0.16194 0.16828 0.17286 0.19132 0.21621 0.22382 0.22413 0.23512 0.24156 0.24434 0.25004 0.27510 0.27995 0.28335 0.28408 0.28850 0.29628 0.30402 0.31263 0.33441 0.33641 0.33839 0.33935 0.34055 0.34085 0.34136 0.34144 0.34150 0.34161 0.34187 0.34199 0.34209 0.34244 0.34257 0.34275 0.34323 0.34380 0.34709 0.35059 0.35189 0.35268 0.35900 0.36564 0.37361 0.39610 0.41123 0.41598 0.42954 0.45447 0.47418 0.47609 0.49823 0.52826 RFO step: Lambda=-1.80205012D-07. 1 2 3 0.00187829 0.00000212 0.00000000 0.00000220 0.00000159 0.00000159 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 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 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 2.78331 1.87161 2.83664 2.68009 2.78400 2.92974 2.93223 2.94286 2.91228 2.09172 2.09502 2.89416 2.92425 2.10115 2.72022 2.66754 2.70118 2.08744 2.08732 2.08829 2.08969 2.08520 2.09029 2.92910 2.09142 2.09195 2.09085 2.08634 2.08931 2.67066 2.06758 2.66699 2.07056 2.08054 2.09546 2.67231 2.87355 2.07083 2.08851 2.08634 2.09310 1.90575 2.11236 2.05821 2.07610 1.89282 1.93112 1.92215 1.86968 1.93499 1.91247 1.98491 1.88957 1.89339 1.91634 1.90109 1.87540 1.90300 1.91811 1.88627 1.98934 1.89602 1.86822 2.10283 2.11151 2.06879 2.12602 2.09639 2.06076 1.93143 1.96926 1.90708 1.89509 1.88779 1.87058 1.93852 1.93722 1.93210 1.87961 1.88010 1.89424 1.98299 1.90833 1.93267 1.90038 1.88604 1.84831 1.92208 1.96025 1.93389 1.87110 1.88992 1.88405 2.13869 2.09799 2.04646 2.14150 2.07062 2.07107 1.94324 1.82702 1.94209 1.92773 1.92949 1.89119 2.07267 2.09681 2.11364 2.08371 2.10042 2.09903 1.94782 1.94274 1.94046 1.88465 1.86996 1.87474 1.16217 -3.03799 -0.99887 0.54447 2.59036 -1.57580 -2.88715 -0.84127 1.27576 -0.07288 3.07467 -2.92153 0.22602 1.85156 -0.27527 -2.30537 -1.57389 2.58246 0.55237 -0.98586 -3.12076 1.13233 -3.07072 1.07755 -0.95254 1.12651 -1.00840 -3.03850 -1.00634 1.12100 -3.08321 1.05373 -3.10211 -1.02314 -3.12909 -1.00174 1.07723 -1.11355 0.97704 3.08181 3.07468 -1.11791 0.98686 1.01457 3.10517 -1.07325 0.91993 3.11205 -1.13805 3.04000 -1.05106 0.98202 -1.19395 0.99817 3.03125 -0.41544 2.73749 -2.56564 0.58728 1.63639 -1.49387 0.91852 3.00251 -1.17205 3.06049 -1.13871 0.96992 -1.12586 0.95813 3.06676 -0.00011 3.13564 3.13043 -0.01701 3.13096 -0.01183 0.00049 3.14088 -3.12165 0.03039 0.02568 -3.10546 2.98744 0.96542 -1.12757 -1.16450 3.09666 1.00367 0.83547 -1.18656 3.00364 -0.01686 3.11274 3.11458 -0.03901 0.00861 -3.14046 -3.13178 0.00234 -0.00056 -3.13469 -3.13004 0.01902 0.69139 2.79841 -1.39537 -2.46248 -0.35547 1.73394 -0.00015 0.00003 0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00007 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 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-0.00089 -0.00076 -0.00086 -0.00027 -0.00038 -0.00023 -0.00013 -0.00023 -0.00008 -0.00023 -0.00033 -0.00019 0.00021 0.00023 0.00020 0.00004 0.00006 0.00003 0.00026 0.00028 0.00025 -0.00148 -0.00163 -0.00145 -0.00143 -0.00158 -0.00140 -0.00161 -0.00176 -0.00158 -0.00092 -0.00108 -0.00102 -0.00081 -0.00097 -0.00091 -0.00082 -0.00098 -0.00093 0.00130 0.00113 0.00143 0.00126 0.00157 0.00140 0.00056 0.00056 0.00060 0.00052 0.00052 0.00056 0.00037 0.00036 0.00041 -0.00044 -0.00072 -0.00027 -0.00056 0.00032 0.00016 0.00016 0.00000 0.00032 0.00065 0.00060 0.00093 0.00208 0.00247 0.00243 0.00200 0.00239 0.00235 0.00218 0.00257 0.00252 -0.00022 -0.00027 -0.00053 -0.00059 0.00024 0.00003 0.00040 0.00019 -0.00021 0.00000 -0.00015 0.00006 -0.00113 -0.00093 -0.00103 -0.00118 -0.00099 -0.00108 -0.00066 0.00010 -0.00005 0.00009 0.00005 0.00015 -0.00007 0.00026 0.00006 0.00004 0.00003 0.00014 0.00012 -0.00002 0.00001 -0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00005 0.00008 0.00007 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00005 0.00012 0.00014 0.00006 0.00008 0.00001 0.00003 0.00005 0.00003 0.00005 -0.00026 -0.00001 -0.00007 -0.00001 0.00004 -0.00007 -0.00001 0.00013 -0.00008 0.00037 -0.00005 -0.00018 -0.00003 -0.00016 0.00002 0.00014 -0.00007 0.00017 -0.00041 0.00013 0.00007 0.00026 -0.00016 -0.00009 0.00010 -0.00017 0.00006 -0.00001 -0.00001 -0.00027 0.00015 0.00009 0.00006 -0.00008 -0.00009 -0.00003 0.00004 0.00004 0.00012 0.00001 0.00002 -0.00031 -0.00014 0.00018 0.00026 0.00000 0.00000 -0.00021 0.00009 0.00007 0.00007 -0.00004 -0.00016 0.00020 0.00011 -0.00020 0.00010 -0.00001 -0.00022 0.00049 0.00016 -0.00026 -0.00014 0.00004 -0.00004 0.00000 -0.00009 0.00015 -0.00006 -0.00010 -0.00006 0.00006 0.00018 -0.00004 -0.00004 -0.00063 -0.00058 -0.00064 0.00117 0.00118 0.00106 -0.00015 -0.00014 -0.00026 -0.00084 -0.00051 0.00049 0.00082 -0.00024 -0.00009 -0.00023 -0.00157 -0.00141 -0.00156 -0.00009 -0.00027 -0.00017 -0.00013 -0.00031 -0.00022 -0.00010 -0.00028 -0.00018 -0.00091 -0.00073 -0.00085 -0.00090 -0.00072 -0.00084 -0.00080 -0.00062 -0.00074 -0.00059 -0.00065 -0.00057 -0.00062 -0.00067 -0.00060 -0.00063 -0.00069 -0.00062 -0.00153 -0.00200 -0.00186 -0.00135 -0.00182 -0.00168 -0.00144 -0.00191 -0.00176 0.00199 0.00132 0.00226 0.00159 0.00235 0.00168 0.00036 0.00047 0.00041 0.00020 0.00031 0.00025 0.00016 0.00026 0.00020 -0.00090 -0.00122 -0.00025 -0.00057 0.00069 0.00058 0.00003 -0.00008 0.00038 0.00084 0.00070 0.00115 0.00358 0.00376 0.00401 0.00351 0.00370 0.00394 0.00384 0.00402 0.00427 -0.00026 -0.00019 -0.00071 -0.00064 0.00042 0.00021 0.00053 0.00032 -0.00030 -0.00009 -0.00036 -0.00016 -0.00146 -0.00134 -0.00139 -0.00139 -0.00127 -0.00132 2.78265 1.87171 2.83660 2.68018 2.78406 2.92989 2.93216 2.94312 2.91234 2.09177 2.09505 2.89431 2.92438 2.10113 2.72023 2.66752 2.70113 2.08746 2.08731 2.08830 2.08971 2.08518 2.09034 2.92918 2.09149 2.09197 2.09088 2.08634 2.08933 2.67066 2.06760 2.66697 2.07062 2.08066 2.09560 2.67237 2.87363 2.07083 2.08854 2.08638 2.09313 1.90580 2.11210 2.05820 2.07604 1.89282 1.93116 1.92209 1.86967 1.93512 1.91239 1.98528 1.88952 1.89321 1.91631 1.90094 1.87542 1.90314 1.91804 1.88644 1.98893 1.89615 1.86829 2.10309 2.11135 2.06870 2.12612 2.09623 2.06082 1.93143 1.96925 1.90681 1.89524 1.88788 1.87064 1.93843 1.93714 1.93208 1.87966 1.88014 1.89436 1.98300 1.90836 1.93236 1.90024 1.88622 1.84857 1.92207 1.96025 1.93368 1.87119 1.88999 1.88412 2.13865 2.09783 2.04666 2.14161 2.07041 2.07117 1.94322 1.82680 1.94258 1.92788 1.92923 1.89105 2.07271 2.09677 2.11364 2.08362 2.10057 2.09897 1.94772 1.94269 1.94052 1.88484 1.86992 1.87470 1.16154 -3.03857 -0.99951 0.54564 2.59154 -1.57474 -2.88731 -0.84141 1.27550 -0.07372 3.07416 -2.92104 0.22684 1.85131 -0.27536 -2.30560 -1.57547 2.58105 0.55081 -0.98595 -3.12103 1.13216 -3.07086 1.07724 -0.95275 1.12640 -1.00868 -3.03868 -1.00726 1.12027 -3.08406 1.05283 -3.10283 -1.02397 -3.12989 -1.00236 1.07650 -1.11414 0.97640 3.08124 3.07407 -1.11858 0.98626 1.01394 3.10447 -1.07387 0.91840 3.11006 -1.13991 3.03865 -1.05288 0.98034 -1.19539 0.99626 3.02949 -0.41345 2.73880 -2.56338 0.58887 1.63874 -1.49219 0.91888 3.00298 -1.17164 3.06069 -1.13840 0.97016 -1.12570 0.95839 3.06696 -0.00101 3.13442 3.13018 -0.01758 3.13166 -0.01125 0.00052 3.14080 -3.12127 0.03123 0.02638 -3.10431 2.99102 0.96918 -1.12356 -1.16099 3.10036 1.00762 0.83930 -1.18254 3.00791 -0.01712 3.11254 3.11387 -0.03965 0.00902 -3.14025 -3.13125 0.00266 -0.00086 -3.13477 -3.13040 0.01887 0.68993 2.79707 -1.39675 -2.46388 -0.35674 1.73262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000017 0.008492 0.001878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.547988e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 14 40 3 7 10 4 8 9 5 18 19 6 11 20 7 13 12 21 22 23 24 25 26 14 27 28 29 30 31 15 32 16 33 34 35 16 17 36 37 38 39 1.4729 0.9904 1.5011 1.4182 1.4732 1.5504 1.5517 1.5573 1.5411 1.1069 1.1086 1.5315 1.5474 1.1119 1.4395 1.4116 1.4294 1.1046 1.1046 1.1051 1.1058 1.1034 1.1061 1.55 1.1067 1.107 1.1064 1.104 1.1056 1.4133 1.0941 1.4113 1.0957 1.101 1.1089 1.4141 1.5206 1.0958 1.1052 1.104 1.1076 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 14 3 3 7 2 2 2 4 4 8 3 3 3 5 5 18 4 4 4 6 6 11 5 5 7 2 2 6 3 3 3 21 21 22 3 3 3 24 24 25 2 2 2 14 14 27 5 5 5 29 29 30 7 7 15 6 6 16 1 1 1 10 10 34 12 12 16 13 13 15 15 15 15 37 37 38 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 40 7 10 10 4 8 9 8 9 9 5 18 19 18 19 19 6 11 20 11 20 20 7 13 13 6 12 12 21 22 23 22 23 23 24 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 10 34 35 34 35 35 16 17 17 15 36 36 37 38 39 38 39 39 109.1915 121.0294 117.9265 118.9519 108.4508 110.645 110.1314 107.1248 110.867 109.5765 113.727 108.2642 108.4832 109.7982 108.9245 107.4524 109.0336 109.8995 108.0753 113.9806 108.6341 107.0414 120.4834 120.9808 118.5327 121.8119 120.1144 118.0728 110.6629 112.8303 109.2676 108.5807 108.1627 107.1764 111.0688 110.9947 110.7014 107.6938 107.7219 108.5321 113.6171 109.3394 110.7339 108.884 108.0621 105.9006 110.127 112.3143 110.804 107.2059 108.2843 107.9484 122.5379 120.2061 117.2535 122.6989 118.6375 118.6635 111.3394 104.6807 111.2738 110.4506 110.5516 108.3574 118.7553 120.1382 121.1028 119.388 120.345 120.2655 111.6016 111.311 111.1801 107.9827 107.1408 107.4145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 7 7 7 10 10 10 3 3 10 10 3 3 3 7 7 7 2 2 2 8 8 8 9 9 9 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 8 8 8 3 3 3 18 18 18 19 19 19 4 4 11 11 20 20 4 4 4 6 6 6 20 20 20 5 5 13 13 5 5 7 7 2 2 6 6 2 2 2 27 27 27 28 28 28 7 7 32 32 6 6 33 33 12 12 17 17 12 12 12 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 3 3 3 3 3 3 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 10 34 35 4 8 9 4 8 9 6 12 6 12 14 27 28 14 27 28 5 18 19 5 18 19 5 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 11 20 6 11 20 6 11 20 7 13 7 13 7 13 29 30 31 29 30 31 29 30 31 2 12 2 12 16 33 16 33 15 32 15 32 1 34 35 1 34 35 1 34 35 16 17 16 17 15 36 15 36 13 36 13 36 37 38 39 37 38 66.5873 -174.0637 -57.2311 31.1959 148.4166 -90.2866 -165.4218 -48.201 73.0957 -4.1757 176.1658 -167.3914 12.9501 106.0863 -15.7721 -132.0878 -90.1775 147.9641 31.6484 -56.4853 -178.8066 64.8776 -175.9394 61.7393 -54.5765 64.5441 -57.7772 -174.093 -57.6592 64.2286 -176.6549 60.3743 -177.7379 -58.6214 -179.2834 -57.3956 61.7209 -63.8016 55.9805 176.5747 176.1664 -64.0514 56.5427 58.1307 177.9129 -61.493 52.7083 178.3075 -65.2056 174.1793 -60.2214 56.2655 -68.4083 57.1909 173.6779 -23.8029 156.8464 -147.0005 33.6489 93.7583 -85.5923 52.6274 172.031 -67.1535 175.353 -65.2434 55.5721 -64.5069 54.8967 175.7122 -0.0061 179.6591 179.3602 -0.9746 179.3911 -0.6778 0.0281 179.9592 -178.8573 1.7411 1.4716 -177.93 171.1679 55.3144 -64.605 -66.721 177.4256 57.5062 47.8686 -67.9848 172.0958 -0.9659 178.3468 178.4523 -2.235 0.4933 -179.9349 -179.4378 0.134 -0.0321 -179.6042 -179.3379 1.09 39.6138 160.3369 -79.9487 -141.09 -20.3668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 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0.72121 0.56548 0.87151 0.87271 0.90725 0.07311 0.03030 0.14244 1.17428 0.81391 0.74473 0.40509 0.91705 0.88657 0.81583 -0.16384 -0.15210 0.23065 1.17433 0.81382 0.75961 0.34811 0.83492 0.96033 0.80037 -0.00859 -0.09068 0.19692 1.17423 0.81419 0.72654 0.69899 0.88649 0.92562 0.90859 0.17887 0.23344 0.20932 1.17423 0.81422 0.72652 0.69086 0.92678 0.91770 0.88012 0.24536 0.21501 0.15057 1.17427 0.81415 0.73630 0.63681 0.92148 0.83463 0.90975 0.20037 0.09893 0.13868 1.17422 0.81426 0.72559 0.69775 0.91653 0.89391 0.91090 0.19681 0.20307 0.21809 1.17424 0.81391 0.74064 0.55714 0.92487 0.91763 0.82456 0.09292 0.21925 0.29372 1.17434 0.81397 0.75080 0.54960 0.92668 0.94371 0.76341 0.06946 0.14425 0.25405 1.17434 0.81416 0.74842 0.59436 0.93452 0.77440 0.91139 0.24569 0.07739 0.10056 1.17435 0.81391 0.75783 0.36167 0.92633 0.91974 0.76129 -0.25034 -0.16117 0.19746 1.17429 0.81401 0.74501 0.53561 0.93397 0.92360 0.80082 0.22177 0.09330 0.26734 1.17415 0.81426 0.72552 0.71620 0.92472 0.90131 0.92881 0.22891 0.18190 0.23440 0.51792 0.27478 0.51539 0.26012 0.52121 0.24173 0.51410 0.25458 0.51838 0.27371 0.51356 0.26307 0.51654 0.27462 0.51461 0.24615 0.51431 0.26721 0.52175 0.26552 0.51560 0.22013 0.51569 0.27101 0.51733 0.26550 0.51331 0.25987 0.52283 0.23255 0.52289 0.25511 0.52170 0.22516 0.52506 0.25708 0.52218 0.24248 0.51412 0.26182 0.51493 0.26250 0.51293 0.25465 0.50133 0.16616 -2.4822 -2.1890 -0.7320 3.3895 -94.3056 -109.4465 -106.3796 2.9117 2.4173 -2.6447 9.0717 -6.0693 -3.0024 2.9117 2.4173 -2.6447 -5.0948 -52.9021 0.6281 27.0814 11.8937 -9.4209 -1.2509 3.8717 -11.8659 10.6683 -2733.5686 -2805.3372 -389.9410 -100.2359 27.3289 110.2298 -28.7361 -12.1752 3.9771 -898.4469 -582.7849 -497.5402 -29.7306 28.8004 -7.7755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:17,11,8,9,16,13,10,14,12,4,15,5,6,7,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,11.3,13.3,14.3/rA:40ONCCCC3C3CCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s3;s2;s5;s7;s6;s1s10;s12;s13s15;s15;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.811279 0.000000 4.828497 1.501087 0.000000 6.045927 2.475870 1.550352 0.000000 6.746665 2.966223 2.588708 1.541113 0.000000 5.987300 2.497164 2.952903 2.502013 1.531526 0.000000 4.571735 1.418243 2.541551 2.827701 2.579615 1.439480 0.000000 4.634746 2.510651 1.551668 2.495589 3.907192 4.346167 3.783651 0.000000 5.546238 2.507494 1.557293 2.559051 3.125651 3.623972 3.360833 2.540106 0.000000 2.496673 1.473231 2.548546 3.841122 4.421302 3.819571 2.490919 2.963210 3.187812 0.000000 8.049686 4.373632 3.937652 2.528449 1.547448 2.581976 3.851742 5.016607 4.530729 5.846356 0.000000 4.323982 2.467560 3.849749 4.235211 3.874092 2.460056 1.429402 4.930632 4.576430 2.863251 4.983205 0.000000 6.897737 3.763891 4.363027 3.801444 2.562005 1.411602 2.450695 5.743768 4.925520 4.931462 2.991666 2.786574 0.000000 1.472865 2.530339 3.555872 4.642941 5.384750 4.711428 3.361613 3.459611 4.528129 1.550014 6.632783 3.411628 5.717135 0.000000 5.552791 3.776730 5.032874 5.126715 4.399600 2.868194 2.492695 6.215464 5.676506 4.268783 5.216358 1.413252 2.439320 4.741503 0.000000 6.741955 4.280408 5.235961 4.945897 3.876718 2.477276 2.862644 6.555393 5.817857 5.134457 4.371450 2.433081 1.411311 5.755332 1.414125 0.000000 5.884666 5.008010 6.378742 6.598071 5.920035 4.388618 3.876315 7.458339 6.987962 5.161743 6.697588 2.543138 3.843721 5.398987 1.520618 2.556103 0.000000 6.860176 3.428292 2.168970 1.106891 2.180781 3.466332 3.900902 2.714731 2.757406 4.680817 2.768310 5.321016 4.684519 5.494338 6.193519 5.921686 7.678270 0.000000 5.934634 2.740708 2.173123 1.108637 2.170792 2.799839 3.022008 2.657172 3.507324 4.034488 2.730476 4.284189 3.972246 4.472211 5.145785 5.012215 6.560431 1.786156 0.000000 7.185444 3.393795 2.858870 2.162087 1.111882 2.161034 3.109520 4.261147 2.793838 4.732803 2.153915 4.364116 3.034580 5.918658 4.866190 4.317717 6.355354 2.468072 3.076283 0.000000 4.494184 2.755442 2.199434 2.738557 4.167379 4.475732 3.885460 1.104624 3.510210 3.204519 5.093105 4.917137 5.797956 3.232233 6.165350 6.537649 7.356349 3.086335 2.427492 4.764598 0.000000 4.067346 2.839646 2.226599 3.490507 4.785579 5.045703 4.244072 1.104564 2.799949 2.726144 6.014309 5.209099 6.430481 3.170130 6.578152 7.100769 7.693091 3.728743 3.704460 5.025518 1.793828 0.000000 5.679229 3.459462 2.181858 2.702625 4.176209 4.944392 4.632733 1.105075 2.781223 4.016275 5.101545 5.883354 6.338547 4.551390 7.108091 7.299016 8.418818 2.450538 2.958688 4.413565 1.789526 1.778255 0.000000 5.071493 2.806267 2.210460 3.525879 4.146277 4.404762 3.835927 2.780906 1.105819 2.939529 5.598813 4.837980 5.675648 4.301461 6.032783 6.387759 7.199390 3.758203 4.353749 3.825257 3.799393 2.584742 3.130296 0.000000 5.996279 2.742317 2.207730 2.851010 2.828188 3.187548 3.141215 3.510320 1.103440 3.540006 4.256429 4.278001 4.316963 4.999567 5.187535 5.198930 6.503384 3.168855 3.872053 2.231175 4.371176 3.815799 3.801467 1.783852 0.000000 6.458967 3.470497 2.206026 2.787329 3.465779 4.330545 4.303094 2.802885 1.106136 4.193814 4.638934 5.596183 5.611728 5.427731 6.645849 6.647418 8.007828 2.525458 3.774581 3.014838 3.819951 3.151360 2.587873 1.786349 1.793595 0.000000 2.795908 2.115459 2.578649 4.083798 4.845180 4.526132 3.348116 2.688479 2.842341 1.106731 6.312307 3.890477 5.737727 2.176653 5.277424 6.068527 6.180364 4.715787 4.425793 4.988494 3.204608 2.113986 3.620655 2.277439 3.407844 3.740972 0.000000 2.636969 2.133223 3.356647 4.575741 4.846328 3.998094 2.633539 4.005809 3.690570 1.107012 6.301952 2.557609 4.894348 2.166110 3.849053 4.859885 4.546628 5.461019 4.855053 5.042832 4.298462 3.732681 5.018892 3.350468 3.762068 4.771110 1.766817 0.000000 8.638847 4.952235 4.194677 2.714295 2.190223 3.527167 4.685333 5.078380 4.660889 6.407424 1.106428 5.924975 4.072349 7.209133 6.269646 5.464340 7.765609 2.491088 2.983498 2.517796 5.214849 6.114263 4.921125 5.762165 4.516162 4.504666 6.721549 6.964784 0.000000 8.762904 5.078552 4.786516 3.504371 2.216045 2.916795 4.332092 5.995557 5.184869 6.526539 1.104043 5.293780 2.846913 7.391226 5.262252 4.189041 6.681456 3.750155 3.784515 2.485969 6.124795 6.945451 6.105846 6.236290 4.700057 5.318841 7.034766 6.831724 1.779262 0.000000 7.960348 4.532741 4.271196 2.842485 2.198247 2.820960 3.958444 5.175216 5.167399 5.973571 1.105614 4.957492 3.104716 6.516047 5.136593 4.332093 6.553860 3.219650 2.590961 3.086133 5.011767 6.205011 5.342098 6.187501 5.014047 5.356611 6.554253 6.483242 1.792800 1.787065 0.000000 3.421569 2.706292 4.202650 4.874062 4.767738 3.459596 2.194072 5.043023 4.923726 2.507963 5.952143 1.094118 3.880122 2.778700 2.147215 3.409637 2.699926 5.944032 4.873143 5.233229 4.992773 5.110667 6.084490 4.958464 4.769724 5.992956 3.558369 2.027023 6.841027 6.339034 5.892832 0.000000 7.950996 4.652694 5.002704 4.171215 2.747678 2.162340 3.441433 6.383246 5.471208 5.913260 2.645029 3.882208 1.095695 6.726301 3.425324 2.162365 4.716162 4.876591 4.365926 3.109930 6.453247 7.162042 6.835716 6.329029 4.809510 5.995848 6.652210 5.924996 3.689518 2.134959 2.833925 4.975586 0.000000 2.050219 2.770655 3.996551 4.800384 5.347119 4.464247 3.153819 4.107922 5.115231 2.192534 6.462938 2.907098 5.271581 1.100973 4.084132 5.144324 4.639944 5.761967 4.474789 6.011340 3.705625 4.050459 5.197787 5.057744 5.439438 6.046778 3.094568 2.558672 7.156000 7.159345 6.209876 2.261810 6.296575 0.000000 2.141045 2.845407 3.462113 4.463981 5.471742 5.060797 3.870433 2.920029 4.589266 2.199747 6.615814 4.201919 6.178940 1.108872 5.529212 6.398494 6.303083 5.182557 4.160045 6.070795 2.475003 2.654880 3.940563 4.428734 5.252137 5.324197 2.506961 3.091983 7.060585 7.490543 6.440316 3.737094 7.108953 1.791851 0.000000 7.700679 5.376228 6.303642 5.918617 4.742547 3.462884 3.958398 7.632054 6.838487 6.201317 4.996946 3.432063 2.180669 6.773806 2.182355 1.095835 2.774902 6.848381 5.959699 5.130449 7.592012 8.194809 8.350388 7.422796 6.154604 7.633449 7.141629 5.865103 6.089449 4.614709 4.918230 4.317213 2.490550 6.099223 7.434398 0.000000 5.291141 5.086434 6.535802 6.866630 6.411457 4.902686 4.152026 7.425318 7.282827 5.023434 7.232048 2.751152 4.567558 4.954020 2.184293 3.394598 1.105191 7.970077 6.707012 6.944907 7.213709 7.580950 8.446179 7.408230 6.947843 8.328282 6.069849 4.452793 8.274264 7.351967 6.984324 2.530480 5.502785 4.101558 5.860722 3.711778 0.000000 6.906416 5.892323 7.195923 7.227844 6.414332 4.909991 4.657061 8.309485 7.838398 6.180110 6.975294 3.441474 4.085098 6.375900 2.179784 2.687745 1.104042 8.290538 7.133981 6.880264 8.155217 8.629081 9.232494 8.139118 7.301209 8.814554 7.214306 5.619387 8.073838 6.832605 6.759286 3.735178 4.771913 5.545616 7.222362 2.470125 1.787112 0.000000 6.057764 5.360058 6.727021 7.101448 6.392177 4.889369 4.318254 7.854864 7.116641 5.353790 7.291952 3.006449 4.392591 5.749400 2.180861 3.157284 1.107621 8.153873 7.207206 6.659572 7.882239 7.983714 8.815866 7.214300 6.553462 8.161438 6.274560 4.551260 8.335537 7.223896 7.288552 3.022318 5.248149 5.137259 6.743505 3.327773 1.780401 1.782609 0.000000 0.990414 4.125126 4.908667 6.257625 7.078041 6.477964 5.090380 4.533858 5.449709 2.732659 8.435662 5.023432 7.496909 2.027143 6.314464 7.452788 6.720670 6.957026 6.240584 7.420379 4.532634 3.766131 5.493523 4.823062 6.004816 6.282869 2.621781 2.958390 8.930680 9.187355 8.428775 4.183477 8.525736 2.882147 2.395778 8.445783 6.192508 7.769515 6.816572 0.000000 0.4898916 0.4421772 0.2544321 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10266 LenP2D= 33511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.56D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -713.976853322741 -714.100285153186 -0.123431830444 -714.353152305005 -0.252867151819 -714.363278480019 -0.010126175014 -714.383574174791 -0.020295694771 -714.384867099738 -0.001292924948 -714.384895871420 -0.000028771682 -714.384905163456 -0.000009292036 -714.385054733171 -0.000149569715 -714.385055087809 -0.000000354638 -714.385055209096 -0.000000121287 -714.385055448706 -0.000000239609 -714.385055466587 -0.000000017881 -714.385055466712 -0.000000000125 -714.385055466808 -0.000000000097 -714.385055466799 0.000000000009 -714.385055467 16 7.115639950146e+02 -4.233683081460e+03 1.521569703073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.76587655e-01 -8.61202363e-01 -2.88010464e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001486792 0.035101275 -0.001249887 0.004906965 0.001014263 -0.000651203 -0.010099659 -0.004144239 0.003276240 0.002637393 0.003626755 -0.003949455 -0.001092622 -0.001157870 0.006921916 0.009990925 -0.016405403 -0.000364543 0.000502692 0.001538906 0.000605812 -0.001916982 0.002151542 0.000468215 -0.000467522 -0.003469015 -0.004788658 0.001663310 -0.013120392 0.001291723 0.005243023 0.000461107 -0.003327272 -0.005687739 0.007059648 -0.002696345 -0.009221137 -0.004193500 0.001073369 0.001338363 -0.005333654 0.009510600 -0.002433974 0.009327207 0.001750528 0.014890023 -0.010914465 -0.000453994 0.003142769 0.007487672 0.002947629 -0.004934132 -0.002724198 -0.002573150 0.001328118 0.002765179 0.004721237 -0.003777927 -0.004250942 -0.008037381 0.002693124 0.001254928 0.005069560 -0.004534126 0.004927757 -0.003387104 -0.001375178 -0.005803579 -0.001015421 -0.004699338 0.005024496 -0.001827012 0.005689773 -0.000692277 -0.001980400 -0.003206345 -0.006083143 0.000165605 -0.007957946 -0.006339820 -0.001316940 0.008682944 0.004746920 0.001067279 -0.004829975 -0.004965905 -0.000233177 0.006343484 -0.001884483 -0.001552487 0.001315135 0.002514619 0.005588732 -0.005027773 0.003890396 0.000528914 -0.000697837 -0.007665971 0.001020477 0.005660330 0.002739709 -0.000691864 -0.001858983 -0.012559336 0.005990159 0.006620544 0.001847082 0.000309427 -0.002723203 0.006660743 0.001355308 0.005726226 -0.000443647 0.000144074 0.001634745 0.006546874 -0.005886854 -0.014954277 0.001464760 -0.007823657 0.035101275 0.006151216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -714.397188861297 -714.397231956666 -0.000043095369 -714.397231156862 0.000000799804 -714.397268058223 -0.000036901361 -714.397268679586 -0.000000621363 -714.397268555090 0.000000124496 -714.397268763795 -0.000000208705 -714.397268765413 -0.000000001618 -714.397268765734 -0.000000000321 -714.397268765815 -0.000000000081 -714.397268765777 0.000000000037 -714.397268766 11 7.106252813475e+02 -4.202486286653e+03 1.506583615608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 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 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 -18.761628 -14.008706 -9.950848 -9.940738 -9.932235 -9.928135 -9.903045 -9.896797 -9.893117 -9.892570 -9.891639 -9.887464 -9.884046 -9.881297 -9.879327 -9.878741 -9.875961 -0.926662 -0.860124 -0.759339 -0.743910 -0.708276 -0.679332 -0.664295 -0.636233 -0.625492 -0.614842 -0.602666 -0.569542 -0.539694 -0.536267 -0.512251 -0.467578 -0.456868 -0.445830 -0.440373 -0.424776 -0.404678 -0.398133 -0.388592 -0.382910 -0.376837 -0.367395 -0.363632 -0.357585 -0.350818 -0.348648 -0.340489 -0.336445 -0.326665 -0.326138 -0.318022 -0.316440 -0.311274 -0.305244 -0.294006 -0.280560 -0.276838 -0.269663 -0.265086 -0.240680 -0.220718 -0.195488 -0.151272 -0.018731 -0.004155 0.027873 0.064203 0.086478 0.091384 0.095959 0.101890 0.105118 0.112209 0.113195 0.117070 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6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13237 0.85948 0.94830 0.90702 1.08676 1.07040 1.27343 0.29218 0.38132 0.48111 1.15913 0.83111 0.80278 0.77181 0.93386 0.92443 1.22186 0.04835 0.07732 0.44465 1.17445 0.81398 0.73427 0.48014 0.85449 0.79332 0.87696 -0.02552 0.01707 -0.03024 1.17429 0.81409 0.72142 0.66072 0.87650 0.88849 0.89843 0.08878 0.18415 0.18185 1.17428 0.81404 0.72009 0.58087 0.86458 0.86630 0.90020 0.06765 0.03871 0.13674 1.17432 0.81394 0.74467 0.41634 0.91273 0.87866 0.81226 -0.16770 -0.15520 0.23405 1.17438 0.81384 0.75849 0.38748 0.82509 0.95090 0.79434 -0.02163 -0.09673 0.20359 1.17426 0.81421 0.72515 0.70798 0.87752 0.92116 0.90820 0.16988 0.22441 0.21328 1.17426 0.81425 0.72458 0.70250 0.92450 0.91171 0.86949 0.24428 0.21049 0.14625 1.17431 0.81418 0.73365 0.64605 0.91500 0.82967 0.89839 0.19036 0.09137 0.13687 1.17425 0.81428 0.72417 0.70765 0.91001 0.89035 0.90325 0.19599 0.20599 0.21210 1.17427 0.81395 0.73989 0.57400 0.91734 0.91019 0.81945 0.09493 0.20638 0.29708 1.17437 0.81400 0.74985 0.56421 0.92220 0.93566 0.76158 0.06237 0.14033 0.25533 1.17444 0.81418 0.74670 0.61336 0.93419 0.74165 0.89843 0.25229 0.06558 0.11644 1.17442 0.81396 0.75582 0.40802 0.91423 0.90433 0.75324 -0.23504 -0.16008 0.20203 1.17434 0.81407 0.74421 0.55461 0.92566 0.90732 0.79576 0.21087 0.08920 0.27338 1.17420 0.81430 0.72334 0.73173 0.91821 0.88842 0.92209 0.23270 0.18339 0.23576 0.51450 0.28880 0.51173 0.26936 0.51529 0.26034 0.51024 0.26282 0.51381 0.27989 0.51009 0.27132 0.51198 0.27974 0.51148 0.25046 0.50999 0.27808 0.51786 0.27565 0.51238 0.23719 0.51135 0.27846 0.51334 0.27261 0.50942 0.26676 0.51883 0.24234 0.51884 0.26864 0.51739 0.23797 0.51668 0.27288 0.51721 0.25477 0.51001 0.26542 0.51119 0.26812 0.50782 0.26164 0.49167 0.17557 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.432372 -0.215303 0.311085 -0.488733 -0.163473 0.335936 0.210238 -0.736046 -0.722306 -0.429858 -0.738047 -0.547493 -0.379920 -0.357267 0.469063 -0.489427 -0.824141 0.196702 0.218908 0.224368 0.226942 0.206293 0.218594 0.208280 0.238052 0.211929 0.206489 0.250429 0.210186 0.214056 0.223820 0.238830 0.212518 0.244643 0.210437 0.228024 0.224569 0.220689 0.230537 0.332766 0.00000 -1.06049341e+00 -8.27288982e-01 -2.93179566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6955 -2.1028 -0.7452 3.4989 -93.1364 -108.3463 -107.5006 1.7964 2.1376 -3.0445 9.8580 -5.3519 -4.5062 1.7964 2.1376 -3.0445 -9.5463 -48.1420 -0.7392 20.2762 19.7279 -9.1080 -1.1922 2.5149 -16.2121 9.2657 -2750.1085 -2882.5212 -412.3084 -120.4369 39.9967 79.3061 -46.3841 10.2906 -0.5787 -875.8729 -596.7810 -525.5787 -28.5080 41.1692 -3.9568 0 -714.3972688 6.847E-9 3.347E-5 7.3292052,-3.978971,-3.3502342,1.3356107,1.5892789,-2.263533 C01 [X(C15H23N1O1)] -1.0604934 -0.827289 -0.2931796 @ 0.000071881 -0.000116196 0.000071106 -0.000007985 0.000050043 0.000015383 -0.000031710 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-0.000000565 0.000012212 -0.000002517 -0.000008159 0.000004305 0.000003513 -0.000022318 -0.000008832 0.000032670 -0.000005265 -0.000018152 0.000013225 0.000011459 0.000032681 -0.000013101 0.000021519 -0.000023164 0.000013532 -0.000009776 0.000019301 0.000003931 -0.000020143 0.000005604 -0.000013294 -0.000003196 -0.000002528 -0.000001170 0.000002671 0.000002222 -0.000001962 -0.000021772 -0.000018469 -0.000037614 210.1665999999999 AuxInfo=1/0/N:17,11,8,9,16,13,10,14,12,4,15,5,6,7,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,11.3,13.3,14.3/rA:40ONCCCC3C3CCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s3;s2;s5;s7;s6;s1s10;s12;s13s15;s15;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000103845 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,11,8,9,16,13,10,14,12,4,15,5,6,7,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,11.3,13.3,14.3/rA:40ONCCCC3C3CCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s3;s2;s5;s7;s6;s1s10;s12;s13s15;s15;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7664.inp" -scrdir="/scratch/" chk=000103845-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103845 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000066 0.154273 0.027386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1270.8801114357 216 500 216 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 210.1665999999999 AuxInfo=1/0/N:17,11,8,9,16,13,10,14,12,4,15,5,6,7,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,11.3,13.3,14.3/rA:40ONCCCC3C3CCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s3;s2;s5;s7;s6;s1s10;s12;s13s15;s15;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.811279 0.000000 4.828497 1.501086 0.000000 6.045926 2.475870 1.550352 0.000000 6.746665 2.966223 2.588708 1.541114 0.000000 5.987300 2.497164 2.952904 2.502014 1.531526 0.000000 4.571735 1.418243 2.541551 2.827702 2.579615 1.439480 0.000000 4.634747 2.510651 1.551667 2.495588 3.907192 4.346167 3.783652 0.000000 5.546237 2.507493 1.557293 2.559051 3.125652 3.623973 3.360833 2.540106 0.000000 2.496673 1.473231 2.548545 3.841121 4.421301 3.819571 2.490918 2.963211 3.187811 0.000000 8.049687 4.373632 3.937653 2.528450 1.547448 2.581976 3.851743 5.016608 4.530730 5.846356 0.000000 4.323982 2.467560 3.849749 4.235211 3.874092 2.460056 1.429402 4.930632 4.576430 2.863251 4.983206 0.000000 6.897737 3.763891 4.363028 3.801444 2.562005 1.411601 2.450695 5.743768 4.925520 4.931461 2.991665 2.786575 0.000000 1.472865 2.530340 3.555871 4.642940 5.384749 4.711428 3.361613 3.459611 4.528129 1.550014 6.632783 3.411628 5.717135 0.000000 5.552792 3.776731 5.032875 5.126716 4.399600 2.868194 2.492695 6.215464 5.676507 4.268783 5.216358 1.413252 2.439321 4.741504 0.000000 6.741955 4.280408 5.235962 4.945897 3.876718 2.477275 2.862643 6.555393 5.817857 5.134456 4.371450 2.433081 1.411311 5.755332 1.414125 0.000000 5.884666 5.008011 6.378742 6.598071 5.920035 4.388617 3.876314 7.458339 6.987962 5.161742 6.697588 2.543138 3.843721 5.398988 1.520618 2.556102 0.000000 6.860176 3.428291 2.168970 1.106891 2.180781 3.466332 3.900902 2.714730 2.757406 4.680817 2.768310 5.321016 4.684519 5.494338 6.193520 5.921686 7.678270 0.000000 5.934634 2.740708 2.173123 1.108637 2.170792 2.799839 3.022009 2.657171 3.507324 4.034488 2.730476 4.284190 3.972246 4.472211 5.145786 5.012215 6.560430 1.786156 0.000000 7.185444 3.393794 2.858870 2.162087 1.111882 2.161035 3.109521 4.261147 2.793838 4.732803 2.153915 4.364116 3.034580 5.918658 4.866190 4.317717 6.355354 2.468072 3.076283 0.000000 4.494184 2.755442 2.199434 2.738556 4.167378 4.475733 3.885461 1.104624 3.510209 3.204519 5.093105 4.917137 5.797956 3.232233 6.165351 6.537649 7.356349 3.086334 2.427492 4.764598 0.000000 4.067346 2.839646 2.226599 3.490507 4.785580 5.045704 4.244072 1.104565 2.799949 2.726145 6.014309 5.209099 6.430482 3.170129 6.578153 7.100769 7.693091 3.728743 3.704460 5.025519 1.793828 0.000000 5.679229 3.459462 2.181858 2.702624 4.176209 4.944392 4.632734 1.105075 2.781223 4.016275 5.101546 5.883354 6.338547 4.551389 7.108091 7.299016 8.418818 2.450538 2.958687 4.413565 1.789526 1.778255 0.000000 5.071494 2.806267 2.210460 3.525878 4.146277 4.404763 3.835927 2.780907 1.105818 2.939529 5.598814 4.837981 5.675648 4.301460 6.032783 6.387759 7.199390 3.758203 4.353749 3.825257 3.799393 2.584742 3.130296 0.000000 5.996280 2.742317 2.207730 2.851011 2.828189 3.187549 3.141216 3.510320 1.103440 3.540005 4.256430 4.278001 4.316964 4.999566 5.187536 5.198930 6.503384 3.168856 3.872053 2.231176 4.371176 3.815800 3.801467 1.783852 0.000000 6.458968 3.470497 2.206026 2.787329 3.465779 4.330546 4.303094 2.802885 1.106136 4.193814 4.638935 5.596183 5.611728 5.427731 6.645849 6.647418 8.007828 2.525458 3.774580 3.014838 3.819951 3.151361 2.587873 1.786348 1.793596 0.000000 2.795908 2.115460 2.578649 4.083798 4.845180 4.526132 3.348116 2.688480 2.842341 1.106731 6.312307 3.890477 5.737728 2.176652 5.277424 6.068527 6.180363 4.715787 4.425793 4.988494 3.204608 2.113987 3.620655 2.277440 3.407844 3.740972 0.000000 2.636969 2.133224 3.356647 4.575742 4.846328 3.998094 2.633539 4.005810 3.690571 1.107012 6.301953 2.557609 4.894348 2.166109 3.849053 4.859884 4.546628 5.461019 4.855053 5.042833 4.298462 3.732681 5.018892 3.350469 3.762069 4.771111 1.766817 0.000000 8.638847 4.952234 4.194677 2.714295 2.190223 3.527167 4.685333 5.078380 4.660889 6.407423 1.106428 5.924975 4.072348 7.209133 6.269646 5.464340 7.765609 2.491088 2.983498 2.517796 5.214848 6.114263 4.921125 5.762165 4.516162 4.504665 6.721549 6.964784 0.000000 8.762904 5.078551 4.786516 3.504372 2.216045 2.916795 4.332092 5.995556 5.184870 6.526539 1.104043 5.293781 2.846913 7.391226 5.262252 4.189042 6.681456 3.750155 3.784515 2.485969 6.124794 6.945452 6.105846 6.236290 4.700058 5.318841 7.034766 6.831725 1.779262 0.000000 7.960348 4.532741 4.271197 2.842486 2.198247 2.820961 3.958445 5.175216 5.167399 5.973571 1.105614 4.957493 3.104716 6.516047 5.136594 4.332094 6.553861 3.219650 2.590962 3.086134 5.011767 6.205012 5.342098 6.187501 5.014048 5.356611 6.554253 6.483242 1.792800 1.787066 0.000000 3.421569 2.706292 4.202650 4.874062 4.767737 3.459596 2.194071 5.043023 4.923726 2.507963 5.952143 1.094117 3.880122 2.778700 2.147215 3.409637 2.699926 5.944032 4.873143 5.233229 4.992773 5.110667 6.084489 4.958465 4.769724 5.992956 3.558368 2.027022 6.841027 6.339034 5.892833 0.000000 7.950997 4.652694 5.002704 4.171215 2.747678 2.162340 3.441433 6.383246 5.471208 5.913260 2.645028 3.882209 1.095695 6.726301 3.425325 2.162366 4.716162 4.876591 4.365926 3.109929 6.453247 7.162042 6.835716 6.329029 4.809510 5.995847 6.652209 5.924996 3.689518 2.134959 2.833925 4.975586 0.000000 2.050219 2.770655 3.996550 4.800383 5.347119 4.464246 3.153818 4.107922 5.115230 2.192534 6.462938 2.907097 5.271581 1.100974 4.084132 5.144324 4.639944 5.761966 4.474788 6.011339 3.705625 4.050458 5.197786 5.057744 5.439438 6.046778 3.094567 2.558672 7.155999 7.159345 6.209876 2.261810 6.296575 0.000000 2.141045 2.845407 3.462112 4.463980 5.471742 5.060797 3.870433 2.920030 4.589265 2.199747 6.615814 4.201919 6.178940 1.108871 5.529212 6.398493 6.303083 5.182556 4.160045 6.070794 2.475004 2.654879 3.940563 4.428733 5.252137 5.324197 2.506961 3.091983 7.060584 7.490543 6.440316 3.737094 7.108953 1.791851 0.000000 7.700679 5.376227 6.303642 5.918617 4.742547 3.462883 3.958398 7.632053 6.838487 6.201316 4.996946 3.432063 2.180669 6.773806 2.182355 1.095834 2.774902 6.848381 5.959698 5.130449 7.592012 8.194809 8.350387 7.422796 6.154604 7.633449 7.141628 5.865103 6.089449 4.614709 4.918230 4.317213 2.490551 6.099223 7.434397 0.000000 5.291141 5.086434 6.535802 6.866630 6.411456 4.902685 4.152025 7.425318 7.282826 5.023434 7.232047 2.751152 4.567558 4.954021 2.184293 3.394597 1.105191 7.970076 6.707012 6.944907 7.213709 7.580950 8.446178 7.408230 6.947843 8.328282 6.069849 4.452793 8.274264 7.351967 6.984324 2.530480 5.502785 4.101559 5.860722 3.711777 0.000000 6.906416 5.892324 7.195924 7.227845 6.414332 4.909990 4.657061 8.309486 7.838399 6.180110 6.975294 3.441474 4.085099 6.375901 2.179784 2.687745 1.104042 8.290538 7.133982 6.880264 8.155217 8.629081 9.232495 8.139118 7.301210 8.814554 7.214306 5.619387 8.073838 6.832605 6.759287 3.735178 4.771914 5.545616 7.222362 2.470125 1.787112 0.000000 6.057765 5.360059 6.727022 7.101448 6.392177 4.889368 4.318254 7.854865 7.116641 5.353790 7.291952 3.006449 4.392591 5.749401 2.180861 3.157283 1.107621 8.153873 7.207206 6.659572 7.882240 7.983715 8.815866 7.214301 6.553462 8.161438 6.274560 4.551261 8.335537 7.223896 7.288553 3.022319 5.248149 5.137260 6.743505 3.327773 1.780402 1.782609 0.000000 0.990414 4.125126 4.908667 6.257624 7.078040 6.477964 5.090379 4.533858 5.449708 2.732659 8.435662 5.023432 7.496909 2.027142 6.314464 7.452788 6.720670 6.957026 6.240584 7.420379 4.532634 3.766131 5.493523 4.823062 6.004816 6.282868 2.621780 2.958390 8.930679 9.187355 8.428775 4.183477 8.525735 2.882147 2.395778 8.445783 6.192508 7.769515 6.816573 0.000000 C15H23NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,11,8,9,16,13,10,14,12,4,15,5,6,7,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,11.3,13.3,14.3/rA:40ONCCCC3C3CCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s3;s2;s5;s7;s6;s1s10;s12;s13s15;s15;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4898916 0.4421771 0.2544321 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= 11026 NPrTT= 55041 LenC2= 10266 LenP2D= 33511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.56D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -714.016636038871 -714.127304515239 -0.110668476369 -714.362206203847 -0.234901688607 -714.373148053881 -0.010941850034 -714.395801541606 -0.022653487725 -714.397276626757 -0.001475085151 -714.397320652116 -0.000044025359 -714.397332368038 -0.000011715923 -714.397304855392 0.000027512647 -714.397304836518 0.000000018873 -714.397305272765 -0.000000436247 -714.397305413148 -0.000000140383 -714.397305434173 -0.000000021025 -714.397305434417 -0.000000000244 -714.397305434475 -0.000000000059 -714.397305434484 -0.000000000008 -714.397305434458 0.000000000025 -714.397305434 17 7.106252127809e+02 -4.202486291670e+03 1.506583662019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755405. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 3.56D+02 1.29D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 8.73D+01 2.13D+00. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 1.82D-01 3.71D-02. 120 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 3.97D-05 5.19D-04. 56 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 3.76D-09 5.74D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 2.32D-13 5.39D-08. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 3.69D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 541 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.393 -8.778 195.712 3.217 2.826 114.621 370.471 -11.492 333.280 6.502 3.569 190.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3332S 2017-07-29T07:30:57.000+02:00 -18.76164 -14.00869 -9.95084 -9.94075 -9.93224 -9.92814 -9.90305 -9.89680 -9.89311 -9.89256 -9.89164 -9.88745 -9.88405 -9.88130 -9.87933 -9.87875 -9.87596 -0.92667 -0.86012 -0.75934 -0.74391 -0.70827 -0.67934 -0.66430 -0.63623 -0.62549 -0.61484 -0.60267 -0.56954 -0.53969 -0.53626 -0.51225 -0.46758 -0.45687 -0.44583 -0.44037 -0.42477 -0.40468 -0.39813 -0.38859 -0.38291 -0.37684 -0.36739 -0.36363 -0.35759 -0.35082 -0.34865 -0.34049 -0.33644 -0.32666 -0.32614 -0.31802 -0.31644 -0.31127 -0.30524 -0.29400 -0.28056 -0.27684 -0.26966 -0.26508 -0.24068 -0.22073 -0.19549 -0.15127 -0.01873 -0.00415 0.02786 0.06420 0.08648 0.09138 0.09597 0.10189 0.10512 0.11220 0.11319 0.11707 0.11906 0.12646 0.13063 0.13504 0.13915 0.14718 0.14888 0.15773 0.16435 0.16595 0.16837 0.17388 0.17907 0.17984 0.18224 0.18754 0.19382 0.20345 0.20649 0.21189 0.21737 0.22309 0.22675 0.23223 0.25205 0.25427 0.26096 0.26309 0.26657 0.28009 0.28740 0.29088 0.29894 0.30870 0.31491 0.32326 0.32425 0.33677 0.34068 0.34621 0.35503 0.36192 0.36403 0.37138 0.38255 0.39240 0.39619 0.40411 0.40669 0.41358 0.41797 0.42422 0.43394 0.43888 0.44818 0.46165 0.46910 0.47470 0.48773 0.49214 0.50222 0.51394 0.53426 0.53874 0.54201 0.55502 0.57921 0.58125 0.60157 0.64268 0.65109 0.66327 0.66934 0.70915 0.72458 0.75019 0.75700 0.78264 0.79055 0.80457 0.83327 0.84780 0.86460 0.89240 0.90284 0.90734 0.94838 0.95975 0.97207 0.99205 1.00144 1.00433 1.01927 1.03302 1.04288 1.06708 1.07250 1.07892 1.09075 1.10288 1.10761 1.11479 1.12164 1.12241 1.15605 1.16275 1.18239 1.19079 1.20470 1.21179 1.22535 1.26657 1.27609 1.29745 1.30882 1.33216 1.33702 1.38400 1.42082 1.47353 1.54127 1.62015 1.66596 22.34944 22.49844 22.52314 22.58533 22.61673 22.61948 22.62941 22.64299 22.65551 22.65739 22.67275 22.70876 22.74152 22.74961 22.83039 31.59608 41.47868 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.432353 -0.215018 0.310998 -0.488399 -0.163604 0.335909 0.210229 -0.736237 -0.722205 -0.430221 -0.738125 -0.547495 -0.379865 -0.357265 0.469057 -0.489447 -0.824188 0.196662 0.218840 0.224398 0.226956 0.206327 0.218616 0.208238 0.238058 0.211884 0.206563 0.250470 0.210219 0.214081 0.223847 0.238823 0.212497 0.244665 0.210453 0.228012 0.224583 0.220700 0.230557 0.332780 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 O N C C C C C C C C C C C C C C C -0.099573 -0.215018 0.310998 -0.072896 0.060794 0.335909 0.210229 -0.084337 -0.064025 0.026811 -0.089977 -0.308672 -0.167368 0.097853 0.469057 -0.261435 -0.148348 0.00000 9.84769320e-01 -9.11376890e-01 3.06594486e-01 2.12392678e+02 -8.77781182e+00 1.95711716e+02 3.21702678e+00 2.82605209e+00 1.14620825e+02 -5.3141 -0.0005 -0.0005 -0.0005 7.3746 10.6747 30.7519 39.3181 55.8157 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6988 39.2766 55.7937 70.7909 97.4390 133.0174 140.9231 184.4271 198.1596 218.7626 230.8362 239.7045 261.1664 269.9826 286.4842 294.8260 306.5202 315.0385 336.4985 366.9050 397.4876 419.9096 436.5534 456.7451 465.2134 511.0867 530.0394 531.5046 598.7326 633.6811 683.0110 708.5445 739.2302 767.6421 804.2095 807.1076 846.1048 857.5653 896.9619 913.6295 921.7590 936.7748 949.8388 962.2982 986.0973 988.8135 1014.1465 1018.2505 1024.8773 1045.2764 1055.0799 1075.8874 1092.5099 1113.1670 1145.5878 1155.6887 1175.4312 1191.8129 1214.9650 1222.9162 1242.3649 1257.4507 1286.2020 1288.0493 1296.1809 1303.3399 1323.6815 1333.0670 1345.6093 1357.4723 1372.9385 1375.1326 1378.4475 1390.1108 1392.8809 1395.6847 1423.8599 1451.8035 1463.5927 1466.5882 1471.1119 1471.6809 1472.9960 1475.6471 1480.2257 1487.5708 1490.0019 1497.2648 1507.6651 1580.8759 1618.5829 2937.4702 2971.6821 2975.7608 2976.7979 2977.2754 2979.4659 2984.1602 2987.1539 3032.1406 3041.4043 3051.3050 3065.1855 3068.5271 3076.5227 3081.0266 3081.9036 3083.6179 3089.2217 3098.6154 3122.6275 3145.3596 3150.6988 3562.7939 3.4720 1.0182 5.0423 3.5920 3.4354 2.1961 2.0743 2.8657 1.1705 2.1142 1.4781 1.3897 2.3899 2.7625 2.7300 2.1212 2.4621 1.2837 3.1123 3.1755 2.3863 2.9840 3.2332 3.0141 3.4708 3.8889 2.7200 2.8525 3.4398 4.4710 3.7199 4.7866 3.1393 2.4543 1.2998 1.3469 1.5937 2.0727 1.8090 1.4567 1.9015 1.3517 2.9962 2.3599 1.6222 1.2958 2.0461 1.6537 4.1552 1.5408 2.0030 1.6263 2.4238 1.8062 1.6631 2.4832 1.8242 1.8607 2.2513 1.8941 2.6149 1.8478 1.2577 1.5766 1.1999 1.4735 1.6277 1.7413 1.6158 1.4521 1.2850 2.5968 1.5816 1.2320 1.2130 1.2292 2.9907 1.0832 1.0644 1.0614 1.0610 1.0751 1.0602 1.1275 1.0777 1.0560 1.0766 1.1384 2.4924 6.2212 6.4662 1.0814 1.0382 1.0390 1.0387 1.0531 1.0525 1.0458 1.0658 1.1004 1.1019 1.0957 1.0994 1.0990 1.0983 1.0993 1.0998 1.1001 1.0991 1.0981 1.0864 1.0935 1.0919 1.0663 0.0019 0.0009 0.0092 0.0106 0.0192 0.0229 0.0243 0.0574 0.0271 0.0596 0.0464 0.0470 0.0960 0.1186 0.1320 0.1086 0.1363 0.0751 0.2076 0.2519 0.2221 0.3100 0.3630 0.3705 0.4426 0.5985 0.4502 0.4748 0.7265 1.0578 1.0224 1.4158 1.0108 0.8521 0.4953 0.5169 0.6722 0.8981 0.8575 0.7164 0.9519 0.6989 1.5926 1.2875 0.9294 0.7465 1.2398 1.0102 2.5715 0.9919 1.3137 1.1092 1.7045 1.3187 1.2860 1.9541 1.4850 1.5572 1.9580 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