Gaussian 09 GINC-KIMIK2023 CBGUSER 000155086 EM64L-G09RevD.01 31-Aug-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 222.1772999999999 0 1 AuxInfo=1/0/N:10,5,6,8,9,11,13,15,17,18,16,14,12,4,3,7,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s8;s9;s7;s11;s12;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18140.inp" -scrdir="/scratch/" chk=000155086.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 000155086 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 7 4 7 28 4 5 6 19 20 21 22 23 24 25 26 27 12 9 10 29 30 11 31 32 33 34 35 13 36 14 37 15 38 16 39 17 40 18 41 18 42 43 1.2253 1.4452 1.3866 1.0156 1.5329 1.5304 1.5291 1.0969 1.0955 1.0957 1.0955 1.095 1.0948 1.0951 1.0952 1.0955 1.4932 1.5307 1.5224 1.0971 1.0971 1.5023 1.0972 1.0969 1.0945 1.0943 1.0946 1.3415 1.0878 1.3416 1.0891 1.4459 1.0871 1.4466 1.0904 1.3418 1.0878 1.3427 1.0872 1.447 1.0878 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 4 4 4 5 5 6 2 2 2 3 3 20 3 3 3 22 22 23 3 3 3 25 25 26 1 1 2 9 9 9 10 10 29 8 8 8 11 11 31 8 8 8 33 33 34 9 9 13 7 7 14 11 11 15 12 12 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 7 28 28 5 6 19 6 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 12 12 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 13 36 36 14 37 37 15 38 38 16 39 39 17 40 40 18 41 41 18 42 42 17 43 43 122.4675 117.6052 119.8403 111.6491 110.049 108.1325 109.9424 108.3488 108.6373 112.3577 110.2312 106.7201 110.0912 109.981 107.2829 110.3268 110.7927 112.1902 107.6567 107.4726 108.2308 112.1934 110.8921 110.3472 108.1868 107.4706 107.5719 124.9669 123.4335 111.5974 113.2258 109.5634 109.6316 108.7054 108.7887 106.7131 112.9467 109.1847 109.2876 110.5201 108.1733 106.5151 110.8599 110.3285 110.8732 108.1835 108.3231 108.177 123.6051 116.4384 119.954 127.1668 115.5217 117.3114 123.1673 119.5213 117.3112 129.0261 116.5127 114.4612 122.9845 117.0387 119.9769 122.6092 116.7784 120.6124 123.028 119.9814 116.9906 123.0547 120.0444 116.9008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 28 28 28 4 4 28 28 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 1 1 2 2 10 10 10 29 29 29 30 30 30 9 9 9 29 29 29 30 30 30 8 8 31 31 32 32 9 9 36 36 7 7 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 20 21 3 20 21 1 12 1 12 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 37 14 37 11 31 32 11 31 32 11 31 32 33 34 35 33 34 35 33 34 35 13 36 13 36 13 36 15 38 15 38 16 39 16 39 17 40 17 40 18 41 18 41 18 42 18 42 17 43 17 43 16 43 16 43 -120.0013 3.1906 119.3781 63.3986 -173.4095 -57.2219 -0.0005 -179.4726 176.526 -2.9461 -61.3649 175.3647 57.3567 61.0119 -62.2585 179.7335 179.5327 56.2623 -61.7457 -174.3798 -55.259 65.8249 63.1824 -177.6968 -56.6129 -55.4058 63.7151 -175.201 -65.6828 55.417 174.5085 57.6967 178.7965 -62.112 176.1072 -62.7931 56.2985 0.0526 179.9718 179.5342 -0.5466 -179.3585 -55.9674 60.1776 -57.8339 65.5571 -178.2979 58.9607 -177.6483 -61.5033 -60.0988 -179.9208 60.2568 177.8959 58.0739 -61.7485 62.0536 -57.7683 -177.5908 119.8377 -60.7366 -2.8114 176.6143 -119.0639 60.3617 179.8416 -0.3043 0.4351 -179.7108 -179.9985 -0.0259 0.0835 -179.9439 179.9934 0.0051 0.1363 -179.8521 179.998 0.1005 0.025 -179.8725 -179.9753 0.0207 0.0127 -179.9913 -179.7894 0.0956 0.1042 179.9893 -179.9965 0.1151 0.0074 -179.881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 8607 LenP2D= 27075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.83D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00292 0.00353 0.00370 0.00384 0.00471 0.00722 0.00858 0.01202 0.01467 0.01478 0.01483 0.01612 0.01861 0.01903 0.02161 0.02165 0.02170 0.02178 0.02183 0.02267 0.02840 0.02855 0.02860 0.02876 0.03420 0.03597 0.04095 0.04440 0.04712 0.04837 0.04878 0.04963 0.05419 0.05459 0.05498 0.05503 0.05553 0.05559 0.05586 0.05591 0.08294 0.09359 0.09764 0.12183 0.12861 0.13008 0.14411 0.15930 0.15968 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16019 0.16046 0.16109 0.16154 0.17073 0.17253 0.20608 0.21875 0.21923 0.21955 0.21978 0.22000 0.22001 0.22002 0.22040 0.22070 0.22457 0.23109 0.25122 0.25303 0.29182 0.29408 0.29484 0.29838 0.30475 0.32213 0.33105 0.33994 0.34009 0.34023 0.34041 0.34087 0.34143 0.34180 0.34201 0.34222 0.34237 0.34248 0.34275 0.34293 0.34310 0.34411 0.34590 0.34828 0.34949 0.35058 0.35066 0.35071 0.35118 0.35147 0.37879 0.38580 0.38825 0.39070 0.40127 0.45214 0.47776 0.55741 0.56709 0.56842 0.59039 0.85084 RFO step: Lambda=-7.06400333D-08. 1 2 3 0.00191085 0.00000170 0.00000000 0.00000117 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.41079 2.77687 2.63766 1.92952 2.94041 2.92483 2.92010 2.09960 2.08705 2.09560 2.08892 2.09213 2.09292 2.08975 2.08727 2.09000 2.80986 2.94046 2.91690 2.09231 2.09504 2.85056 2.09318 2.10082 2.09090 2.08860 2.09061 2.59343 2.08361 2.59786 2.07872 2.74231 2.08070 2.72948 2.07946 2.61262 2.08127 2.61593 2.08027 2.72734 2.08031 2.08080 2.14014 2.07130 2.07175 1.95176 1.94533 1.84173 1.94405 1.88382 1.89224 1.99292 1.85054 1.90379 1.91553 1.90750 1.89058 1.93460 1.94782 1.93757 1.88122 1.86992 1.88984 1.93094 1.94135 1.93564 1.87477 1.88502 1.89399 2.12873 2.15443 2.00002 1.96073 1.90214 1.90466 1.92094 1.91429 1.85815 1.97104 1.91050 1.88126 1.92274 1.91234 1.86237 1.93797 1.94230 1.93874 1.88205 1.87909 1.88102 2.18758 2.02775 2.06777 2.11022 2.07229 2.10068 2.16729 2.07261 2.04328 2.18435 2.03217 2.06667 2.17316 2.04182 2.06820 2.15255 2.05686 2.07377 2.16267 2.07226 2.04826 2.17538 2.06341 2.04440 -1.89483 0.21636 2.24883 1.24859 -2.92340 -0.89093 0.00071 -3.13678 3.14047 0.00298 -1.10358 3.10489 1.03393 1.08535 -0.98937 -3.06034 3.13584 1.06112 -1.00984 -3.04719 -0.95012 1.15993 1.04636 -3.13976 -1.02971 -1.02894 1.06812 -3.10501 -1.11062 0.97160 3.08121 1.08258 -3.11838 -1.00878 -3.13033 -1.04811 1.06149 0.01045 -3.13026 -3.13532 0.00716 3.08709 -1.04711 0.97215 -1.06245 1.08654 3.10579 0.96012 3.10910 -1.15482 -1.05279 3.13370 1.03779 3.10744 1.01075 -1.08516 1.06869 -1.02800 -3.12391 2.09602 -1.03200 -0.04616 3.10901 -2.08994 1.06522 -3.13310 0.01026 -0.00536 3.13799 3.14121 0.00063 -0.00128 3.14133 -3.13557 0.00380 0.00429 -3.13953 -3.13571 0.00491 0.00485 -3.13772 3.13920 -0.00120 -0.00014 -3.14054 3.13995 -0.00021 -0.00065 -3.14081 -3.13850 0.00167 0.00191 -3.14110 0.00009 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 -0.00002 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00007 0.00006 0.00005 -0.00008 -0.00001 0.00003 0.00010 0.00004 0.00004 0.00005 0.00005 0.00010 0.00002 0.00002 -0.00005 -0.00001 0.00006 -0.00001 0.00006 0.00016 0.00004 -0.00003 -0.00003 -0.00007 -0.00014 -0.00003 0.00001 -0.00002 -0.00006 -0.00003 -0.00004 -0.00002 -0.00001 -0.00004 -0.00005 -0.00013 0.00003 -0.00007 -0.00004 -0.00004 -0.00010 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00011 -0.00008 -0.00011 -0.00004 -0.00015 -0.00005 0.00002 -0.00004 0.00003 -0.00005 -0.00012 -0.00004 -0.00003 -0.00009 0.00018 -0.00009 -0.00001 -0.00006 0.00004 0.00009 -0.00009 0.00002 0.00009 0.00000 -0.00015 -0.00011 0.00009 0.00007 -0.00001 0.00000 0.00002 0.00006 -0.00002 -0.00005 0.00006 -0.00005 0.00000 -0.00008 -0.00002 0.00009 -0.00001 -0.00015 0.00017 -0.00001 -0.00003 -0.00004 -0.00001 0.00005 0.00004 0.00005 -0.00003 -0.00006 0.00005 0.00002 -0.00004 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00006 -0.00008 0.00013 -0.00005 -0.00003 -0.00005 0.00008 0.00006 -0.00032 0.00026 0.00004 0.00007 -0.00011 0.00000 0.00005 -0.00004 -0.00005 -0.00009 0.00014 0.00009 -0.00014 0.00006 0.00093 0.00085 0.00085 0.00255 0.00247 0.00248 0.00089 0.00077 -0.00073 -0.00085 -0.00090 -0.00088 -0.00096 -0.00084 -0.00082 -0.00089 -0.00082 -0.00080 -0.00087 -0.00181 -0.00175 -0.00179 -0.00179 -0.00173 -0.00177 -0.00182 -0.00175 -0.00180 -0.00107 -0.00116 -0.00107 -0.00106 -0.00115 -0.00106 -0.00110 -0.00119 -0.00110 -0.00001 -0.00003 0.00011 0.00009 -0.00025 -0.00017 -0.00027 -0.00029 -0.00021 -0.00031 -0.00028 -0.00020 -0.00030 0.00041 0.00041 0.00040 0.00046 0.00046 0.00045 0.00039 0.00039 0.00038 0.00113 0.00100 0.00109 0.00096 0.00110 0.00097 -0.00012 -0.00012 0.00001 0.00001 0.00011 0.00006 0.00013 0.00008 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00008 0.00007 0.00013 -0.00003 -0.00004 0.00001 0.00000 0.00006 0.00002 -0.00001 -0.00005 0.00005 0.00009 0.00006 0.00010 2.41096 2.77691 2.63763 1.92949 2.94034 2.92469 2.92007 2.09961 2.08703 2.09554 2.08889 2.09209 2.09290 2.08974 2.08723 2.08995 2.80973 2.94049 2.91683 2.09227 2.09500 2.85046 2.09316 2.10079 2.09087 2.08856 2.09058 2.59342 2.08358 2.59797 2.07864 2.74220 2.08066 2.72934 2.07941 2.61264 2.08123 2.61596 2.08022 2.72722 2.08027 2.08077 2.14005 2.07148 2.07165 1.95175 1.94527 1.84177 1.94413 1.88374 1.89226 1.99301 1.85054 1.90365 1.91543 1.90759 1.89064 1.93459 1.94782 1.93759 1.88128 1.86989 1.88979 1.93100 1.94131 1.93564 1.87469 1.88500 1.89408 2.12871 2.15428 2.00018 1.96073 1.90211 1.90463 1.92093 1.91434 1.85819 1.97109 1.91047 1.88120 1.92279 1.91236 1.86233 1.93795 1.94234 1.93873 1.88204 1.87910 1.88102 2.18761 2.02779 2.06771 2.11015 2.07241 2.10063 2.16727 2.07256 2.04335 2.18441 2.03184 2.06693 2.17319 2.04189 2.06809 2.15254 2.05691 2.07373 2.16262 2.07217 2.04839 2.17546 2.06327 2.04445 -1.89391 0.21720 2.24968 1.25114 -2.92093 -0.88846 0.00160 -3.13601 3.13973 0.00213 -1.10448 3.10400 1.03297 1.08451 -0.99020 -3.06123 3.13502 1.06032 -1.01072 -3.04900 -0.95187 1.15814 1.04457 -3.14148 -1.03148 -1.03076 1.06637 -3.10681 -1.11169 0.97045 3.08013 1.08152 -3.11953 -1.00984 -3.13143 -1.04929 1.06039 0.01044 -3.13029 -3.13520 0.00725 3.08684 -1.04728 0.97188 -1.06274 1.08632 3.10548 0.95983 3.10890 -1.15513 -1.05239 3.13411 1.03818 3.10790 1.01121 -1.08471 1.06908 -1.02761 -3.12353 2.09715 -1.03100 -0.04507 3.10998 -2.08885 1.06620 -3.13321 0.01013 -0.00535 3.13800 3.14132 0.00069 -0.00115 3.14141 -3.13555 0.00378 0.00431 -3.13954 -3.13569 0.00499 0.00491 -3.13759 3.13917 -0.00125 -0.00013 -3.14054 3.14001 -0.00019 -0.00066 -3.14086 -3.13846 0.00176 0.00197 -3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000014 0.007905 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.162426e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 7 4 7 28 4 5 6 19 20 21 22 23 24 25 26 27 12 9 10 29 30 11 31 32 33 34 35 13 36 14 37 15 38 16 39 17 40 18 41 18 42 43 1.2757 1.4695 1.3958 1.0211 1.556 1.5478 1.5453 1.1111 1.1044 1.1089 1.1054 1.1071 1.1075 1.1058 1.1045 1.106 1.4869 1.556 1.5436 1.1072 1.1086 1.5085 1.1077 1.1117 1.1065 1.1052 1.1063 1.3724 1.1026 1.3747 1.1 1.4512 1.1011 1.4444 1.1004 1.3825 1.1014 1.3843 1.1008 1.4432 1.1009 1.1011 -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 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 4 4 7 4 4 4 5 5 6 2 2 2 3 3 20 3 3 3 22 22 23 3 3 3 25 25 26 1 1 2 9 9 9 10 10 29 8 8 8 11 11 31 8 8 8 33 33 34 9 9 13 7 7 14 11 11 15 12 12 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 7 28 28 5 6 19 6 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 12 12 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 13 36 36 14 37 37 15 38 38 16 39 39 17 40 40 18 41 41 18 42 42 17 43 43 122.6211 118.6765 118.7023 111.8276 111.4594 105.5234 111.3857 107.9351 108.4174 114.1859 106.0281 109.0793 109.752 109.2916 108.3222 110.8442 111.6019 111.0143 107.786 107.1383 108.2798 110.6349 111.2314 110.904 107.4165 108.0038 108.5174 121.967 123.44 114.5926 112.3418 108.9846 109.1292 110.0617 109.681 106.464 112.932 109.4635 107.7884 110.1649 109.5691 106.7062 111.0378 111.2857 111.0816 107.8332 107.6639 107.7745 125.3394 116.1816 118.4746 120.9068 118.7332 120.36 124.1769 118.752 117.071 125.154 116.4346 118.4114 124.5127 116.9879 118.4993 123.332 117.8494 118.8185 123.9116 118.7319 117.3564 124.64 118.2247 117.1352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 7 28 28 28 4 4 28 28 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 1 1 2 2 10 10 10 29 29 29 30 30 30 9 9 9 29 29 29 30 30 30 8 8 31 31 32 32 9 9 36 36 7 7 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 20 21 3 20 21 1 12 1 12 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 37 14 37 11 31 32 11 31 32 11 31 32 33 34 35 33 34 35 33 34 35 13 36 13 36 13 36 15 38 15 38 16 39 16 39 17 40 17 40 18 41 18 41 18 42 18 42 17 43 17 43 16 43 16 -108.566 12.3964 128.8484 71.5391 -167.4986 -51.0466 0.0405 -179.7242 179.9354 0.1708 -63.2302 177.8969 59.2396 62.1859 -56.687 -175.3443 179.6705 60.7976 -57.8597 -174.591 -54.4381 66.459 59.9523 -179.8948 -58.9978 -58.9541 61.1988 -177.9042 -63.634 55.6688 176.5401 62.0272 -178.6701 -57.7987 -179.3549 -60.0522 60.8191 0.5989 -179.3506 -179.6403 0.4101 176.8775 -59.9947 55.7003 -60.8739 62.2539 177.9489 55.0106 178.1384 -66.1666 -60.3207 179.5477 59.4609 178.0433 57.9117 -62.1752 61.2316 -58.9 -178.9869 120.093 -59.1292 -2.6446 178.1332 -119.745 61.0328 -179.5132 0.5877 -0.3073 179.7936 179.978 0.0363 -0.0733 179.985 -179.6548 0.2177 0.2459 -179.8816 -179.6629 0.2811 0.2778 -179.7783 179.8628 -0.069 -0.0079 -179.9397 179.9062 -0.0119 -0.0372 -179.9553 -179.8231 0.0958 0.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.17423 0.81431 0.72642 0.67974 0.92046 0.88638 0.91547 0.24285 0.14735 0.21623 1.17422 0.81432 0.72615 0.68120 0.92057 0.92905 0.87362 0.20214 0.23198 0.14073 1.17447 0.81409 0.79088 0.18447 0.89751 0.85219 0.77334 0.10257 0.06237 0.12748 1.17427 0.81429 0.72832 0.58271 0.86734 0.89605 0.90750 0.05337 0.14963 0.18249 1.17424 0.81418 0.72784 0.63289 0.88190 0.89965 0.90983 0.09313 0.15253 0.16241 1.17422 0.81435 0.72694 0.67044 0.88530 0.91388 0.92438 0.14950 0.20641 0.22394 1.17444 0.81402 0.75865 0.48416 0.92438 0.89109 0.77345 0.01569 0.13242 0.21284 1.17435 0.81398 0.75192 0.54122 0.92458 0.89083 0.81359 0.07913 0.15593 0.25254 1.17439 0.81401 0.76098 0.46849 0.92772 0.89906 0.80222 0.04087 0.13728 0.21861 1.17441 0.81397 0.76463 0.47287 0.93441 0.91073 0.77034 -0.01664 0.12049 0.18702 1.17440 0.81398 0.76347 0.48167 0.93668 0.89958 0.78487 0.02648 0.12302 0.20833 1.17436 0.81402 0.75912 0.47971 0.92872 0.90236 0.80132 0.02426 0.13402 0.21723 1.17437 0.81401 0.75923 0.48486 0.93127 0.90046 0.79928 0.02714 0.12834 0.21596 1.17441 0.81398 0.76409 0.48515 0.93577 0.90101 0.78115 0.02615 0.12224 0.20578 0.52073 0.26943 0.51178 0.22656 0.52110 0.26138 0.51435 0.25787 0.51618 0.26734 0.51644 0.28183 0.51342 0.26782 0.51459 0.25707 0.51567 0.27341 0.50089 0.20117 0.51774 0.26562 0.51909 0.27885 0.51793 0.27744 0.51499 0.28031 0.51523 0.27370 0.51541 0.26238 0.51550 0.27181 0.52164 0.24390 0.52266 0.28435 0.52116 0.24128 0.51607 0.23363 0.52053 0.24665 0.52106 0.24502 0.52070 0.24734 0.51974 0.24365 -1.6664 3.2544 -1.3618 3.9016 -81.8566 -112.9155 -113.1155 13.6827 -8.2341 -4.0986 20.7726 -10.2863 -10.4863 13.6827 -8.2341 -4.0986 24.1047 -2.9921 -2.7613 -27.0044 34.0670 -19.0209 9.1093 -4.9422 -2.8169 11.9356 -19569.8574 -605.7954 -420.9647 175.7976 -249.6824 -19.8046 7.8563 -56.5871 6.8824 -3726.4950 -3633.3554 -163.4172 -24.6775 -19.9844 -5.7228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:10,5,6,8,9,11,13,15,17,18,16,14,12,4,3,7,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s8;s9;s7;s11;s12;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336923 0.000000 3.857601 2.540465 0.000000 2.867573 1.469456 1.555998 0.000000 4.971167 3.098123 1.547752 2.570516 0.000000 3.648308 3.079400 1.545250 2.562849 2.554907 0.000000 1.275737 1.395790 3.554647 2.513742 4.324002 3.584470 0.000000 12.377582 13.418317 15.671138 14.747287 16.071475 15.198355 12.251800 0.000000 11.536654 12.499340 14.670994 13.852002 15.012048 14.131425 11.355669 1.556024 0.000000 13.861948 14.826201 17.081159 16.179633 17.420264 16.607843 13.691522 1.543556 2.574836 0.000000 10.085761 11.150316 13.303013 12.471616 13.719014 12.748353 9.963612 2.554556 1.508453 3.922366 0.000000 2.434964 2.426224 4.754775 3.818936 5.198097 4.702293 1.486913 11.005996 10.073437 12.407988 8.731880 0.000000 9.038126 9.939762 12.128433 11.297649 12.476913 11.637726 8.807185 3.657241 2.560023 4.981535 1.372382 7.513716 0.000000 2.898350 3.700087 5.916178 4.992741 6.475716 5.638402 2.490114 9.779209 8.865592 11.212006 7.479092 1.374728 6.317850 0.000000 7.630149 8.657758 10.825405 9.976583 11.266417 10.321903 7.469632 4.877242 3.908213 6.300659 2.495360 6.243031 1.451165 4.983910 0.000000 4.342152 4.928680 7.183513 6.305898 7.565605 6.891273 3.854477 8.529290 7.572161 9.919018 6.247159 2.502532 5.012172 1.444380 3.773025 0.000000 6.634648 7.432272 9.646579 8.797935 10.006317 9.230215 6.318870 6.066970 5.068165 7.438974 3.769132 5.006084 2.508144 3.836947 1.382540 2.504093 0.000000 5.209980 6.169519 8.357885 7.482670 8.838992 7.935188 4.977529 7.315447 6.381773 8.745791 4.989496 3.765682 3.845614 2.489949 2.494161 1.384292 1.443246 0.000000 4.521532 3.441192 1.111060 2.140316 2.165429 2.169585 4.420100 16.621380 15.654383 18.051293 14.264612 5.724202 13.113244 6.850791 11.783709 8.167664 10.632367 9.309723 0.000000 2.374321 2.067664 2.191435 1.104419 3.521830 2.780192 2.540892 14.634900 13.795072 16.104578 12.369849 4.005878 11.265224 4.970216 9.890264 6.372924 8.802727 7.420732 2.469487 0.000000 3.705214 2.110542 2.188842 1.108946 2.803719 3.514671 3.271873 15.306178 14.465664 16.727798 13.109714 4.444578 11.911196 5.669269 10.619884 6.920189 9.411005 8.135997 2.444696 1.794303 0.000000 5.825258 4.128398 2.198870 3.531752 1.105406 2.814558 5.266627 16.873657 15.761338 18.207085 14.479083 6.125044 13.249146 7.352726 12.052898 8.417874 10.810758 9.662349 2.504270 4.364352 3.791647 0.000000 5.481076 3.408798 2.209731 2.799483 1.107107 3.526529 4.768467 16.519790 15.512786 17.861553 14.238119 5.617753 12.968710 6.958357 11.778320 8.022468 10.484466 9.340132 2.531192 3.809950 2.577699 1.787529 0.000000 4.829031 2.852715 2.202627 2.886212 1.107527 2.810467 3.983111 15.251575 14.153959 16.566032 12.901622 4.577786 11.637414 5.850787 10.480487 6.811341 9.196410 8.106256 3.098573 3.886806 3.249108 1.780470 1.794849 0.000000 3.361045 2.795796 2.194336 2.847466 2.827647 1.105847 3.096953 14.276471 13.167341 15.661054 11.810612 3.954149 10.683159 4.844991 9.402214 6.002098 8.294860 7.051438 3.096733 3.171950 3.866387 3.197199 3.841853 2.631671 0.000000 3.256732 3.394505 2.200901 2.792497 3.521647 1.104535 3.584732 15.060320 14.046835 16.505533 12.620264 4.832738 11.577782 5.593187 10.210342 6.926238 9.206941 7.849482 2.521999 2.553534 3.790708 3.824280 4.382374 3.833501 1.781598 0.000000 4.717310 4.105067 2.197854 3.528053 2.797993 1.105983 4.655196 16.006442 14.884998 17.393701 13.522233 5.684806 12.423446 6.594594 11.135770 7.784689 10.060225 8.806152 2.522866 3.786265 4.359979 2.604118 3.822314 3.138687 1.789451 1.794195 0.000000 3.236301 1.021056 2.959039 2.154491 2.987404 3.622824 2.087988 13.411515 12.462715 14.771358 11.177057 2.546206 9.909584 3.918728 8.710001 4.937073 7.413224 6.269354 3.914776 2.985513 2.472176 4.037382 3.158713 2.491303 3.217393 4.159720 4.524084 0.000000 12.043957 13.017205 15.349097 14.348425 15.739039 14.978406 11.882124 1.107202 2.183581 2.186541 2.807146 10.629918 3.609845 9.442495 4.743488 8.194814 5.815762 7.043765 16.288021 14.246926 14.841059 16.587036 16.122298 14.934620 14.079648 14.852179 15.832674 12.988658 0.000000 12.346800 13.562436 15.773797 14.839067 16.274518 15.252018 12.335518 1.108649 2.186534 2.182731 2.764729 11.171151 4.017542 9.888115 5.029583 8.731425 6.321580 7.442467 16.687996 14.645612 15.427620 17.076561 16.751775 15.501072 14.365887 15.035124 16.065604 13.638196 1.775043 0.000000 11.692390 12.455560 14.652898 13.851728 14.882596 14.171631 11.391147 2.190142 1.107663 2.819069 2.157387 10.037961 2.685748 8.915165 4.135662 7.546936 5.079182 6.483321 15.667460 13.881465 14.428199 15.627372 15.348371 13.979552 13.178002 14.171890 14.913994 12.328597 2.528105 3.100204 0.000000 12.073028 13.089793 15.163529 14.426220 15.511238 14.527116 11.930115 2.171182 1.111704 2.760050 2.152832 10.674063 3.266153 9.451662 4.522897 8.189537 5.711758 6.979008 16.150179 14.358872 15.097019 16.208943 16.071240 14.644883 13.548836 14.431726 15.226762 13.074213 3.085556 2.534655 1.780664 0.000000 14.305237 15.326293 17.504043 16.670697 17.853892 16.943446 14.169096 2.198412 2.842228 1.106458 4.228201 12.901119 5.394061 11.680580 6.705861 10.401464 7.899145 9.192923 18.479264 16.584075 17.273659 18.598076 18.350491 16.991172 15.982612 16.829193 17.685395 15.292637 3.111262 2.544353 3.192818 2.570653 0.000000 14.497626 15.506532 17.804166 16.841366 18.180578 17.371293 14.361042 2.200621 3.539608 1.105237 4.746335 13.104543 5.809153 11.901951 7.055288 10.641147 8.199448 9.461110 18.752107 16.732370 17.355726 18.998872 18.590074 17.351657 16.451370 17.236372 18.189607 15.471283 2.531394 2.532491 3.829939 3.782329 1.787405 0.000000 14.046658 14.845468 17.121950 16.235703 17.365228 16.697571 13.776570 2.198851 2.836040 1.106306 4.256134 12.434702 5.095491 11.305979 6.494104 9.954224 7.499013 8.873302 18.119077 16.234493 16.751852 18.147434 17.775552 16.473315 15.725230 16.667140 17.473736 14.714575 2.556051 3.109443 2.629292 3.111651 1.786341 1.786614 0.000000 9.969570 11.244503 13.339397 12.500273 13.871839 12.724631 9.987809 2.888588 2.226845 4.311173 1.102599 8.862193 2.131206 7.544549 2.723110 6.447252 4.102771 5.101940 14.258118 12.303773 13.174599 14.628346 14.424873 13.111377 11.830397 12.503436 13.502653 11.370305 3.223851 2.650751 3.125027 2.583884 4.510618 5.010439 4.873546 0.000000 3.392450 2.614417 4.929015 4.083596 5.041751 5.048953 2.234619 11.172535 10.204829 12.511364 8.951064 1.100011 7.660066 2.151405 6.513208 2.772054 5.182161 4.150181 5.951991 4.528143 4.555951 5.972045 5.360651 4.276815 4.257571 5.393671 5.958871 2.281935 10.766149 11.442260 10.049359 10.832014 13.032155 13.230372 12.440494 9.210407 0.000000 9.369573 10.022696 12.242552 11.431100 12.458378 11.823932 8.992149 3.931238 2.787199 5.052632 2.132951 7.612747 1.101061 6.537110 2.184613 5.138030 2.740193 4.181223 13.261974 11.501355 11.996213 13.226850 12.906550 11.564625 10.836962 11.863459 12.595084 9.879845 3.795281 4.544493 2.449974 3.540572 5.527542 5.923115 4.923918 3.104208 7.599984 0.000000 2.526864 4.017985 6.033004 5.102287 6.825287 5.621639 2.644341 9.866670 9.012182 11.347340 7.558898 2.108944 6.526428 1.100402 5.108149 2.193077 4.177364 2.735127 6.870743 4.843576 5.852085 7.672580 7.362922 6.331677 4.932024 5.362865 6.588030 4.477885 9.569810 9.851883 9.193905 9.555327 11.779107 12.002463 11.546025 7.462842 3.098635 6.916348 0.000000 7.484695 8.786865 10.877861 10.020515 11.459377 10.300213 7.510436 5.056479 4.234037 6.545276 2.726253 6.432529 2.183909 5.090814 1.101361 4.104900 2.139508 2.722977 11.783668 9.815852 10.707944 12.238928 12.010786 10.744796 9.434567 10.073410 11.119277 8.964424 4.998536 4.964224 4.709929 4.739000 6.882451 7.231191 6.910076 2.488432 6.873113 3.140293 4.974582 0.000000 4.972422 5.066293 7.348537 6.516062 7.508541 7.176193 4.233196 8.668280 7.669148 9.973612 6.472779 2.754297 5.146494 2.187148 4.122844 1.100831 2.744370 2.144112 8.379094 6.757209 7.040157 8.356878 7.895411 6.659341 6.246269 7.370104 8.031298 4.848662 8.296057 9.003526 7.483629 8.319625 10.489848 10.722722 9.886284 6.845710 2.567119 5.033906 3.151119 4.694332 0.000000 7.073669 7.536425 9.783012 8.962359 9.976403 9.457122 6.567949 6.241848 5.191975 7.492810 4.112316 5.147032 2.743643 4.181941 2.141624 2.740715 1.100852 2.180601 10.808727 9.096920 9.512322 10.776526 10.400895 9.097244 8.485114 9.557164 10.264557 7.366951 5.938766 6.674446 4.964042 5.877820 7.996619 8.286792 7.389607 4.686681 5.086297 2.514216 4.758104 3.110865 2.519752 0.000000 5.005172 6.359324 8.435600 7.551041 9.093133 7.916894 5.049022 7.428686 6.579328 8.916022 5.102194 4.082371 4.171879 2.709064 2.721949 2.137860 2.178308 1.101111 9.319515 7.331255 8.260140 9.902813 9.640904 8.454438 7.104412 7.680537 8.794967 6.627650 7.210732 7.390900 6.857270 7.113985 9.314875 9.585253 9.174739 4.973850 4.703835 4.745852 2.489336 2.485439 3.110554 3.137099 0.000000 2.0445003 0.0626405 0.0623946 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= 209 209 209 209 209 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 8555 LenP2D= 26865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 209 209 209 209 209 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.133676193528 -753.294216953708 -0.160540760180 -753.414662288182 -0.120445334474 -750.898591168935 2.516071119247 -753.201507423205 -2.302916254270 -753.539962457401 -0.338455034196 -753.588520555466 -0.048558098065 -753.602591327573 -0.014070772107 -753.604129467092 -0.001538139519 -753.604350989709 -0.000221522617 -753.604360438180 -0.000009448471 -753.604364967034 -0.000004528855 -753.604223703014 0.000141264020 -753.604223844317 -0.000000141302 -753.604223823281 0.000000021035 -753.604223932221 -0.000000108940 -753.604223939478 -0.000000007256 -753.604223940077 -0.000000000599 -753.604223940127 -0.000000000050 -753.604223940134 -0.000000000007 -753.604223940 20 7.507004910320e+02 -3.980001253784e+03 1.361682780870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.55612704e-01 1.28037816e+00 -5.35773288e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010407093 -0.057484442 0.027035780 -0.002580475 -0.005005160 0.002857873 -0.005332314 0.004737861 0.004498894 0.009368952 -0.000563407 -0.007641452 0.006046656 0.000411519 -0.003107073 0.005038207 -0.001812278 0.006616516 -0.025482245 0.051918148 -0.022642625 -0.001417120 -0.004146707 -0.002368995 0.004521189 -0.001490731 0.001750613 -0.002277166 0.000621001 0.000123944 -0.024246665 0.000961247 0.003293237 0.019412638 0.020040730 -0.011533528 0.019941539 -0.000322961 -0.002642747 -0.020094804 -0.020873844 0.012197689 -0.027950130 -0.003760899 0.004850877 0.039618837 0.009698780 -0.009222283 0.033013278 0.002356320 -0.004742311 -0.032216115 -0.002079399 0.004579921 0.006418698 -0.004331705 -0.001281999 -0.005724266 -0.003958124 0.002779793 0.008501481 -0.002412190 -0.007929454 0.003409641 0.004679835 0.002757359 0.002540460 0.001210279 -0.007935116 -0.006692418 0.003389441 0.001404062 -0.005993657 0.001646788 -0.001454589 -0.001874743 -0.005682619 0.003312429 0.004155987 0.004035180 0.004539479 -0.002647168 0.002549896 -0.000775310 0.004695978 -0.001885223 -0.005034271 0.000690399 -0.007283806 0.002698702 0.002081489 0.006042336 -0.002454948 -0.006526657 0.001462391 0.007442676 -0.004441508 0.002039055 0.006040392 -0.005596055 -0.002626871 -0.003900196 -0.000551097 0.006897493 -0.002949454 0.000297850 -0.008404868 0.003318273 0.001218513 0.009065077 -0.004401452 0.000175316 0.007837124 -0.003687880 0.001352601 -0.008192416 0.003713248 0.000406178 -0.007567860 0.003550873 -0.002213014 0.008322157 -0.003650775 -0.000397716 0.007352213 -0.003414352 0.000942352 -0.007389360 0.003408177 0.057484442 0.011724772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -753.621156186051 -753.621215298820 -0.000059112769 -753.621120452253 0.000094846567 -753.621118895749 0.000001556504 -753.621120776044 -0.000001880295 -753.621120774293 0.000000001751 -753.621120794349 -0.000000020055 -753.621120797063 -0.000000002714 -753.621120797174 -0.000000000111 -753.621120797283 -0.000000000109 -753.621120797269 0.000000000015 -753.621120797 11 7.495473180295e+02 -3.954552559556e+03 1.349738536182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.713416 -14.015668 -9.986772 -9.920919 -9.914200 -9.914110 -9.911697 -9.910897 -9.910756 -9.909953 -9.909135 -9.905223 -9.902575 -9.901843 -9.898634 -9.886373 -9.883966 -9.870869 -0.925241 -0.829897 -0.753855 -0.738939 -0.721729 -0.714675 -0.691499 -0.660975 -0.629793 -0.611594 -0.608189 -0.570542 -0.538818 -0.523850 -0.509092 -0.506849 -0.499638 -0.491928 -0.452772 -0.431915 -0.426020 -0.417273 -0.404147 -0.400650 -0.384928 -0.378981 -0.374087 -0.369125 -0.362317 -0.348439 -0.346677 -0.343955 -0.334608 -0.328537 -0.322651 -0.316728 -0.314238 -0.311588 -0.309206 -0.301619 -0.298318 -0.292526 -0.288206 -0.283422 -0.282145 -0.274223 -0.230673 -0.202022 -0.189817 -0.177250 -0.099689 -0.039491 0.010190 0.035259 0.050996 0.055893 0.084228 0.094999 0.095301 0.099642 0.110625 0.114149 0.115817 0.117221 0.122072 0.128978 0.133635 0.137443 0.141772 0.146329 0.152565 0.155673 0.159784 0.164348 0.169487 0.173133 0.174470 0.180874 0.185932 0.187745 0.192180 0.198142 0.198624 0.200780 0.208496 0.217165 0.228908 0.241146 0.255034 0.260217 0.263644 0.265314 0.268160 0.272615 0.277081 0.282057 0.285834 0.292906 0.295403 0.298080 0.299623 0.304861 0.309869 0.313829 0.321644 0.333019 0.335308 0.337000 0.339825 0.352816 0.355445 0.361407 0.368180 0.370375 0.375665 0.379957 0.391859 0.393872 0.406174 0.406863 0.414990 0.422657 0.430549 0.434389 0.440410 0.444138 0.454398 0.458744 0.459508 0.472501 0.478478 0.481291 0.490691 0.503317 0.517544 0.535473 0.539145 0.561398 0.572066 0.587567 0.593849 0.633634 0.645558 0.667099 0.672846 0.678301 0.713324 0.766563 0.796084 0.818632 0.834428 0.839476 0.843827 0.864619 0.872177 0.878923 0.903570 0.906043 0.917653 0.945808 0.952418 0.966222 0.976671 0.985207 0.993295 0.998145 1.023654 1.031209 1.048694 1.057561 1.062882 1.073069 1.094288 1.109655 1.126021 1.139480 1.141657 1.157307 1.186882 1.198164 1.210673 1.238347 1.258208 1.271652 1.298344 1.319335 1.341978 1.353550 1.364742 1.376014 1.388684 1.397792 1.509415 1.732246 22.318690 22.426920 22.457826 22.488512 22.497433 22.529088 22.563704 22.618136 22.624940 22.634831 22.654735 22.664597 22.692025 22.738116 22.757271 22.764712 31.516504 41.587960 29.117871 22.045672 15.958135 15.958546 15.955255 15.955379 15.956140 15.955145 15.955148 15.955026 15.955506 15.954462 15.957530 15.960063 15.959197 15.957726 15.957322 15.957170 2.426997 2.095619 1.518522 1.490217 1.457376 1.444012 1.521223 1.547749 1.503451 1.485583 1.387144 1.591220 1.515356 1.442983 1.138649 1.333352 1.319121 1.298994 1.214571 1.218955 1.047324 1.121890 1.048330 1.219380 1.203551 1.159334 1.102444 1.234557 1.141467 1.290193 1.308657 1.495732 1.466797 1.098381 1.325855 1.204992 1.144520 1.061231 1.410994 1.145342 1.323076 1.272428 1.077924 1.244777 1.203435 1.149086 1.214172 1.982315 2.344895 1.308193 1.461256 1.608175 1.609082 1.241809 1.282023 1.614251 0.960006 1.026349 1.069539 1.095926 1.164713 1.085721 1.114975 1.060603 1.103710 1.144606 1.193905 1.074834 1.246680 1.250124 1.220073 1.148994 1.106874 1.249737 1.167940 1.135912 1.111847 1.097391 1.256907 1.435016 1.161447 1.276847 1.269011 1.168309 1.255153 1.719467 1.490519 1.558100 1.425317 1.669316 1.367037 1.263666 1.242962 1.186304 1.291018 1.206073 1.404524 1.299919 1.244181 1.414258 1.260973 1.276372 1.370201 1.620743 1.493838 1.535186 1.243403 1.504819 1.570000 1.461539 1.467318 1.517676 1.693681 1.807629 2.081800 1.686031 2.154408 1.753737 1.806303 1.953120 1.965757 1.841219 2.029099 1.933141 2.156400 1.961533 1.926311 2.079857 2.216940 1.921840 2.343302 2.040285 1.589787 2.066085 2.060830 1.926724 2.242627 1.935694 2.442835 2.382244 2.212385 2.248026 2.211864 2.381894 2.671694 2.872683 2.384253 2.024364 2.724980 2.707979 2.832956 2.917657 2.922775 2.989128 2.824602 2.715753 2.815321 2.918353 2.880283 2.928469 2.955281 3.017031 3.098864 3.055213 3.079376 2.848789 2.675951 2.727752 2.755098 2.609796 2.610703 2.693707 2.574262 2.571942 2.633007 2.628509 2.623815 2.669604 2.651579 2.750185 2.767237 2.745925 2.624434 2.738310 2.747259 2.738116 2.742339 2.771624 2.766858 2.746767 2.734388 2.694307 3.770618 5.173102 57.407864 57.406872 57.406084 57.406153 57.413459 57.407723 57.395691 57.398205 57.397400 57.397033 57.376522 57.371988 57.396594 57.396109 57.392614 57.388577 80.073269 105.844096 7.495473180295D+02 PT2561.300S 2017-08-31T23:11:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.241118 -0.379361 -0.034958 -0.422154 -0.723438 -0.693981 0.220632 -0.355972 -0.448609 -0.689348 -0.181129 -0.398055 -0.243639 -0.132216 -0.212487 -0.235127 -0.234917 -0.209724 0.209839 0.261665 0.217521 0.227783 0.216483 0.201722 0.218762 0.228341 0.210920 0.297947 0.216642 0.202059 0.204627 0.204703 0.211067 0.222207 0.212689 0.234452 0.192988 0.237563 0.250301 0.232823 0.233922 0.231958 0.236619 0.00000 -9.91411 -9.91170 -9.91090 -9.91076 -9.90995 -9.90914 -9.90522 -9.90258 -9.90184 -9.89863 -9.88637 -9.88397 -9.87087 -0.92524 -0.82990 -0.75385 -0.73894 -0.72173 -0.71467 -0.69150 -0.66097 -0.62979 -0.61159 -0.60819 -0.57054 -0.53882 -0.52385 -0.50909 -0.50685 -0.49964 -0.49193 -0.45277 -0.43192 -0.42602 -0.41727 -0.40415 -0.40065 -0.38493 -0.37898 -0.37409 -0.36912 -0.36232 -0.34844 -0.34668 -0.34396 -0.33461 -0.32854 -0.32265 -0.31673 -0.31424 -0.31159 -0.30921 -0.30162 -0.29832 -0.29253 -0.28821 -0.28342 -0.28214 -0.27422 -0.23067 -0.20202 -0.18982 -0.17725 -0.09969 -0.03949 0.01019 0.03526 0.05100 0.05589 0.08423 0.09500 0.09530 0.09964 0.11063 0.11415 0.11582 0.11722 0.12207 0.12898 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0.85841 0.85285 0.10689 0.04500 0.01580 1.17432 0.81424 0.73077 0.63757 0.78207 0.92649 0.92446 0.05914 0.16531 0.18687 1.17427 0.81434 0.72511 0.68905 0.91321 0.87678 0.90976 0.24020 0.14644 0.22151 1.17426 0.81435 0.72514 0.69178 0.91223 0.92552 0.86654 0.19407 0.23462 0.14564 1.17455 0.81411 0.79028 0.21607 0.88525 0.83020 0.77223 0.07477 0.07269 0.12044 1.17433 0.81431 0.72705 0.60206 0.85303 0.88269 0.90787 0.04978 0.14379 0.19405 1.17428 0.81421 0.72588 0.65003 0.87132 0.89036 0.90746 0.08613 0.14979 0.17300 1.17426 0.81438 0.72533 0.68389 0.87308 0.90995 0.91770 0.14577 0.21431 0.22531 1.17449 0.81406 0.75909 0.49888 0.91252 0.86346 0.78505 0.01446 0.14233 0.19902 1.17438 0.81405 0.75172 0.54817 0.90943 0.87525 0.82500 0.07756 0.18060 0.24102 1.17443 0.81406 0.75940 0.49053 0.91509 0.87591 0.81355 0.04114 0.14848 0.20589 1.17446 0.81401 0.76539 0.50129 0.92139 0.88417 0.78469 -0.01555 0.12224 0.17392 1.17445 0.81403 0.76270 0.50383 0.92134 0.87186 0.79648 0.02604 0.13532 0.19692 1.17441 0.81406 0.75753 0.51056 0.91852 0.87634 0.80976 0.02522 0.13825 0.20279 1.17441 0.81406 0.75806 0.50405 0.91863 0.87652 0.81009 0.02785 0.14181 0.20388 1.17445 0.81402 0.76279 0.50772 0.92361 0.87342 0.79437 0.02360 0.13440 0.19496 0.51552 0.28723 0.50732 0.23757 0.51489 0.27255 0.51062 0.26665 0.51139 0.27873 0.51071 0.28680 0.50951 0.27490 0.51007 0.26078 0.51126 0.28419 0.49921 0.21119 0.51344 0.27218 0.51417 0.28646 0.51333 0.28105 0.50852 0.29163 0.51049 0.28016 0.51088 0.26837 0.51082 0.27737 0.51522 0.26286 0.51476 0.27763 0.51483 0.25663 0.50790 0.22789 0.51441 0.26229 0.51495 0.26235 0.51469 0.26080 0.51410 0.25796 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.295009 -0.395685 -0.019892 -0.401249 -0.710692 -0.684131 0.249413 -0.348953 -0.442464 -0.683977 -0.163348 -0.397191 -0.238469 -0.126013 -0.202977 -0.227427 -0.229367 -0.203339 0.197243 0.255112 0.212554 0.222733 0.209880 0.202494 0.215586 0.229153 0.204544 0.289603 0.214377 0.199366 0.205626 0.199853 0.209351 0.220751 0.211809 0.221920 0.207617 0.228535 0.264211 0.223308 0.222699 0.224508 0.227937 0.00000 -8.36691142e-01 1.20267792e+00 -6.24323274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1267 3.0569 -1.5869 4.0479 -80.3845 -112.9570 -111.9879 12.0398 -9.3575 -5.4408 21.3919 -11.1805 -10.2114 12.0398 -9.3575 -5.4408 -15.1839 -19.3461 5.7834 -19.4555 28.5625 -21.3636 10.5176 -6.6783 -2.2493 11.3617 -19992.5111 -535.5979 -455.8821 66.6121 -262.1724 -72.3729 0.3144 -41.9433 0.1488 -3813.1788 -3714.6846 -154.8042 -42.9816 -9.4552 -8.8998 0 -753.6211208 4.794E-9 2.521E-5 15.9043883,-8.3124464,-7.591942,8.9512942,-6.9570943,-4.0451351 C01 [X(C16H25N1O1)] -0.8366911 1.2026779 -0.6243233 @ -0.000011976 -0.000073575 0.000062371 0.000003770 0.000018506 0.000035171 0.000003803 0.000007293 -0.000004667 0.000013475 -0.000012801 0.000013235 0.000006987 -0.000029469 -0.000005303 0.000007307 0.000004401 -0.000005662 0.000010803 0.000108863 -0.000101991 -0.000030386 -0.000012985 0.000001679 0.000039668 0.000000258 0.000016141 0.000007054 -0.000003078 -0.000000532 -0.000020041 0.000003587 -0.000001197 0.000076937 -0.000022362 0.000005363 0.000030953 0.000004673 0.000005510 -0.000127269 0.000018526 0.000006097 -0.000040097 0.000005746 0.000003922 0.000047081 -0.000015543 0.000003352 0.000042231 -0.000003557 -0.000004170 -0.000046711 0.000011163 0.000003235 0.000000360 0.000010810 -0.000004480 0.000004454 0.000008738 0.000002031 -0.000020904 -0.000004410 0.000014007 -0.000017504 -0.000003704 -0.000008877 -0.000005878 -0.000007331 0.000009845 0.000011945 -0.000001909 -0.000017154 0.000007090 0.000001808 0.000003789 -0.000000870 0.000018010 -0.000004801 -0.000013964 0.000000736 -0.000015629 -0.000013640 -0.000026623 -0.000009315 -0.000005282 0.000006995 0.000015333 0.000004539 0.000017514 -0.000001252 -0.000006392 -0.000012175 -0.000003305 0.000003462 0.000009552 -0.000018047 0.000007766 0.000000692 -0.000012768 0.000005954 0.000007673 0.000012605 0.000001115 -0.000016708 0.000001647 0.000004175 0.000017086 -0.000010412 -0.000012777 -0.000027348 0.000014111 -0.000007825 -0.000017591 0.000005954 0.000035939 0.000016481 -0.000007509 0.000010122 0.000018556 -0.000004916 -0.000002990 -0.000021780 0.000005291 -0.000013202 -0.000018830 0.000006258 0.000010717 0.000014111 -0.000004962 222.1772999999999 AuxInfo=1/0/N:10,5,6,8,9,11,13,15,17,18,16,14,12,4,3,7,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s8;s9;s7;s11;s12;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000155086 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:10,5,6,8,9,11,13,15,17,18,16,14,12,4,3,7,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s8;s9;s7;s11;s12;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32139.inp" -scrdir="/scratch/" chk=000155086-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 000155086 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000040 0.088859 0.026397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.193304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.6455727454 230 532 230 68 68 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:10,5,6,8,9,11,13,15,17,18,16,14,12,4,3,7,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s8;s9;s7;s11;s12;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336922 0.000000 3.857601 2.540466 0.000000 2.867573 1.469457 1.555998 0.000000 4.971167 3.098123 1.547752 2.570516 0.000000 3.648308 3.079400 1.545250 2.562848 2.554906 0.000000 1.275738 1.395790 3.554647 2.513743 4.324002 3.584470 0.000000 12.377582 13.418317 15.671139 14.747288 16.071475 15.198356 12.251800 0.000000 11.536654 12.499340 14.670994 13.852002 15.012047 14.131425 11.355669 1.556024 0.000000 13.861948 14.826201 17.081160 16.179633 17.420264 16.607843 13.691521 1.543555 2.574836 0.000000 10.085761 11.150316 13.303014 12.471616 13.719014 12.748353 9.963611 2.554556 1.508453 3.922366 0.000000 2.434965 2.426224 4.754776 3.818936 5.198097 4.702293 1.486913 11.005996 10.073437 12.407987 8.731880 0.000000 9.038126 9.939762 12.128433 11.297650 12.476913 11.637727 8.807184 3.657241 2.560023 4.981535 1.372382 7.513715 0.000000 2.898350 3.700087 5.916179 4.992741 6.475716 5.638402 2.490113 9.779209 8.865591 11.212006 7.479092 1.374728 6.317850 0.000000 7.630148 8.657757 10.825406 9.976584 11.266417 10.321903 7.469632 4.877243 3.908213 6.300659 2.495360 6.243030 1.451166 4.983909 0.000000 4.342152 4.928680 7.183513 6.305898 7.565604 6.891273 3.854477 8.529290 7.572161 9.919019 6.247159 2.502532 5.012173 1.444380 3.773025 0.000000 6.634648 7.432272 9.646580 8.797936 10.006317 9.230216 6.318870 6.066970 5.068164 7.438973 3.769132 5.006084 2.508144 3.836947 1.382540 2.504093 0.000000 5.209980 6.169519 8.357886 7.482671 8.838992 7.935188 4.977529 7.315447 6.381773 8.745791 4.989496 3.765681 3.845614 2.489949 2.494161 1.384292 1.443247 0.000000 4.521532 3.441192 1.111060 2.140316 2.165429 2.169585 4.420100 16.621381 15.654384 18.051293 14.264612 5.724202 13.113245 6.850791 11.783709 8.167664 10.632368 9.309723 0.000000 2.374321 2.067664 2.191435 1.104420 3.521831 2.780192 2.540892 14.634900 13.795071 16.104578 12.369848 4.005879 11.265224 4.970216 9.890263 6.372923 8.802728 7.420732 2.469487 0.000000 3.705214 2.110542 2.188842 1.108946 2.803719 3.514670 3.271873 15.306178 14.465664 16.727798 13.109714 4.444579 11.911196 5.669269 10.619885 6.920189 9.411006 8.135997 2.444695 1.794303 0.000000 5.825259 4.128399 2.198870 3.531752 1.105407 2.814558 5.266627 16.873657 15.761338 18.207085 14.479083 6.125044 13.249146 7.352726 12.052898 8.417873 10.810758 9.662349 2.504271 4.364353 3.791648 0.000000 5.481076 3.408799 2.209730 2.799483 1.107107 3.526528 4.768468 16.519790 15.512786 17.861553 14.238119 5.617754 12.968711 6.958357 11.778320 8.022468 10.484466 9.340132 2.531191 3.809949 2.577700 1.787529 0.000000 4.829032 2.852716 2.202627 2.886212 1.107528 2.810467 3.983111 15.251575 14.153959 16.566032 12.901622 4.577786 11.637414 5.850787 10.480487 6.811340 9.196410 8.106255 3.098574 3.886806 3.249109 1.780470 1.794850 0.000000 3.361045 2.795796 2.194337 2.847466 2.827646 1.105848 3.096953 14.276471 13.167341 15.661053 11.810612 3.954149 10.683158 4.844990 9.402213 6.002098 8.294860 7.051437 3.096734 3.171950 3.866386 3.197199 3.841853 2.631670 0.000000 3.256732 3.394505 2.200902 2.792497 3.521646 1.104535 3.584733 15.060320 14.046835 16.505533 12.620264 4.832738 11.577782 5.593187 10.210342 6.926238 9.206942 7.849482 2.521999 2.553534 3.790708 3.824280 4.382374 3.833501 1.781599 0.000000 4.717310 4.105068 2.197855 3.528053 2.797993 1.105983 4.655196 16.006442 14.884998 17.393702 13.522233 5.684806 12.423446 6.594595 11.135770 7.784689 10.060226 8.806153 2.522866 3.786266 4.359979 2.604118 3.822314 3.138687 1.789452 1.794195 0.000000 3.236301 1.021056 2.959039 2.154491 2.987404 3.622824 2.087988 13.411515 12.462715 14.771358 11.177057 2.546207 9.909584 3.918728 8.710001 4.937072 7.413224 6.269354 3.914776 2.985513 2.472176 4.037382 3.158713 2.491303 3.217393 4.159720 4.524084 0.000000 12.043957 13.017204 15.349097 14.348425 15.739039 14.978406 11.882123 1.107202 2.183581 2.186541 2.807145 10.629918 3.609845 9.442495 4.743487 8.194814 5.815762 7.043765 16.288021 14.246926 14.841059 16.587036 16.122298 14.934620 14.079647 14.852179 15.832674 12.988658 0.000000 12.346800 13.562436 15.773798 14.839067 16.274518 15.252019 12.335517 1.108649 2.186534 2.182730 2.764729 11.171150 4.017542 9.888114 5.029582 8.731426 6.321580 7.442467 16.687997 14.645612 15.427620 17.076562 16.751775 15.501072 14.365886 15.035124 16.065604 13.638196 1.775043 0.000000 11.692389 12.455560 14.652898 13.851728 14.882596 14.171631 11.391147 2.190142 1.107663 2.819069 2.157387 10.037961 2.685748 8.915165 4.135662 7.546936 5.079181 6.483321 15.667460 13.881465 14.428198 15.627372 15.348371 13.979552 13.178002 14.171890 14.913994 12.328596 2.528105 3.100204 0.000000 12.073028 13.089793 15.163530 14.426221 15.511238 14.527117 11.930115 2.171183 1.111704 2.760050 2.152832 10.674062 3.266153 9.451662 4.522898 8.189537 5.711758 6.979008 16.150179 14.358872 15.097019 16.208943 16.071240 14.644882 13.548835 14.431726 15.226762 13.074214 3.085556 2.534654 1.780665 0.000000 14.305237 15.326293 17.504044 16.670697 17.853892 16.943446 14.169095 2.198412 2.842228 1.106458 4.228201 12.901119 5.394062 11.680580 6.705861 10.401464 7.899145 9.192923 18.479264 16.584075 17.273659 18.598076 18.350491 16.991171 15.982612 16.829193 17.685395 15.292637 3.111262 2.544352 3.192818 2.570653 0.000000 14.497627 15.506533 17.804167 16.841366 18.180578 17.371293 14.361042 2.200621 3.539608 1.105237 4.746335 13.104543 5.809153 11.901952 7.055288 10.641147 8.199448 9.461111 18.752108 16.732370 17.355727 18.998873 18.590075 17.351657 16.451369 17.236373 18.189608 15.471283 2.531395 2.532492 3.829939 3.782329 1.787405 0.000000 14.046658 14.845468 17.121950 16.235704 17.365228 16.697572 13.776570 2.198851 2.836040 1.106306 4.256135 12.434702 5.095492 11.305980 6.494105 9.954225 7.499013 8.873302 18.119078 16.234493 16.751852 18.147434 17.775552 16.473315 15.725230 16.667140 17.473736 14.714575 2.556052 3.109443 2.629293 3.111651 1.786341 1.786614 0.000000 9.969571 11.244503 13.339398 12.500273 13.871839 12.724632 9.987809 2.888588 2.226845 4.311172 1.102599 8.862193 2.131206 7.544549 2.723110 6.447252 4.102771 5.101940 14.258118 12.303773 13.174599 14.628347 14.424874 13.111377 11.830396 12.503437 13.502653 11.370305 3.223850 2.650751 3.125027 2.583883 4.510617 5.010438 4.873545 0.000000 3.392450 2.614417 4.929015 4.083597 5.041752 5.048953 2.234619 11.172535 10.204828 12.511363 8.951064 1.100011 7.660065 2.151404 6.513208 2.772053 5.182161 4.150180 5.951991 4.528143 4.555951 5.972045 5.360652 4.276815 4.257570 5.393671 5.958871 2.281936 10.766148 11.442259 10.049358 10.832013 13.032155 13.230372 12.440493 9.210407 0.000000 9.369573 10.022696 12.242552 11.431101 12.458377 11.823932 8.992149 3.931239 2.787199 5.052632 2.132951 7.612746 1.101061 6.537110 2.184614 5.138030 2.740192 4.181223 13.261974 11.501354 11.996213 13.226850 12.906550 11.564624 10.836961 11.863459 12.595085 9.879845 3.795281 4.544493 2.449974 3.540572 5.527543 5.923115 4.923918 3.104208 7.599983 0.000000 2.526863 4.017984 6.033004 5.102287 6.825286 5.621639 2.644340 9.866670 9.012182 11.347341 7.558898 2.108943 6.526428 1.100402 5.108149 2.193077 4.177365 2.735127 6.870743 4.843576 5.852085 7.672580 7.362921 6.331677 4.932023 5.362865 6.588030 4.477884 9.569810 9.851883 9.193905 9.555328 11.779108 12.002463 11.546026 7.462843 3.098634 6.916349 0.000000 7.484695 8.786865 10.877862 10.020516 11.459377 10.300214 7.510436 5.056478 4.234037 6.545276 2.726253 6.432528 2.183909 5.090814 1.101360 4.104901 2.139508 2.722977 11.783669 9.815852 10.707944 12.238929 12.010787 10.744796 9.434567 10.073411 11.119277 8.964424 4.998536 4.964224 4.709929 4.738999 6.882451 7.231191 6.910076 2.488432 6.873112 3.140292 4.974582 0.000000 4.972422 5.066293 7.348537 6.516063 7.508542 7.176194 4.233196 8.668279 7.669147 9.973611 6.472778 2.754297 5.146493 2.187148 4.122844 1.100830 2.744369 2.144112 8.379094 6.757210 7.040157 8.356879 7.895412 6.659341 6.246268 7.370105 8.031299 4.848662 8.296057 9.003526 7.483628 8.319625 10.489847 10.722722 9.886284 6.845710 2.567119 5.033905 3.151119 4.694331 0.000000 7.073669 7.536424 9.783012 8.962360 9.976403 9.457122 6.567949 6.241848 5.191975 7.492810 4.112316 5.147032 2.743643 4.181941 2.141625 2.740716 1.100852 2.180601 10.808728 9.096920 9.512322 10.776526 10.400895 9.097244 8.485113 9.557164 10.264558 7.366951 5.938766 6.674446 4.964041 5.877821 7.996619 8.286792 7.389608 4.686681 5.086296 2.514216 4.758104 3.110865 2.519751 0.000000 5.005172 6.359324 8.435600 7.551042 9.093133 7.916894 5.049022 7.428686 6.579328 8.916022 5.102194 4.082370 4.171879 2.709064 2.721948 2.137861 2.178308 1.101111 9.319516 7.331255 8.260140 9.902813 9.640904 8.454437 7.104412 7.680538 8.794967 6.627650 7.210732 7.390900 6.857270 7.113985 9.314875 9.585253 9.174739 4.973850 4.703835 4.745852 2.489337 2.485439 3.110553 3.137099 0.000000 C16H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:10,5,6,8,9,11,13,15,17,18,16,14,12,4,3,7,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s8;s9;s7;s11;s12;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0445005 0.0626405 0.0623946 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= 12561 NPrTT= 62581 LenC2= 8555 LenP2D= 26865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 209 209 209 209 209 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.179499898852 -753.318719246239 -0.139219347388 -753.376510731786 -0.057791485546 -751.115693718212 2.260817013574 -753.254087099186 -2.138393380974 -753.460126095479 -0.206038996293 -753.580749048558 -0.120622953079 -753.614400139964 -0.033651091406 -753.619376814052 -0.004976674088 -753.620832774472 -0.001455960420 -753.620959625801 -0.000126851328 -753.620988839115 -0.000029213314 -753.621099253299 -0.000110414184 -753.621097422804 0.000001830495 -753.621099587828 -0.000002165024 -753.621099582492 0.000000005336 -753.621099625268 -0.000000042776 -753.621099629658 -0.000000004390 -753.621099629929 -0.000000000271 -753.621099629979 -0.000000000049 -753.621099630002 -0.000000000023 -753.621099630 21 7.495474947092e+02 -3.954553092193e+03 1.349738925109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 939524096 MDV= 586480718 LenX= 586480718 LenY= 586427377 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038684. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.37D+03 5.66D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 8.93D+02 5.74D+00. 129 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.05D+00 1.17D-01. 129 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 4.81D-04 1.71D-03. 60 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 5.68D-08 1.96D-05. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.36D-12 1.47D-07. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 4.59D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 580 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 609.585 18.518 154.734 -39.784 -11.730 123.519 1239.343 104.588 296.187 -150.347 -44.809 204.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2165.700S 2017-08-31T23:20:26.000+02:00 -18.71341 -14.01566 -9.98677 -9.92092 -9.91419 -9.91410 -9.91169 -9.91089 -9.91075 -9.90995 -9.90913 -9.90521 -9.90257 -9.90184 -9.89863 -9.88637 -9.88397 -9.87087 -0.92524 -0.82989 -0.75385 -0.73894 -0.72173 -0.71467 -0.69150 -0.66097 -0.62979 -0.61159 -0.60819 -0.57054 -0.53882 -0.52385 -0.50909 -0.50685 -0.49964 -0.49192 -0.45277 -0.43191 -0.42602 -0.41727 -0.40415 -0.40065 -0.38493 -0.37898 -0.37409 -0.36913 -0.36232 -0.34844 -0.34667 -0.34395 -0.33460 -0.32854 -0.32265 -0.31673 -0.31424 -0.31158 -0.30920 -0.30162 -0.29832 -0.29253 -0.28821 -0.28342 -0.28214 -0.27422 -0.23067 -0.20202 -0.18981 -0.17724 -0.09969 -0.03949 0.01019 0.03525 0.05100 0.05590 0.08423 0.09501 0.09531 0.09964 0.11063 0.11415 0.11582 0.11722 0.12207 0.12899 0.13364 0.13745 0.14178 0.14634 0.15257 0.15568 0.15980 0.16436 0.16949 0.17314 0.17447 0.18088 0.18593 0.18776 0.19219 0.19815 0.19863 0.20078 0.20850 0.21717 0.22892 0.24116 0.25505 0.26022 0.26366 0.26529 0.26817 0.27263 0.27709 0.28207 0.28585 0.29291 0.29543 0.29810 0.29962 0.30488 0.30986 0.31383 0.32165 0.33301 0.33532 0.33700 0.33983 0.35282 0.35545 0.36141 0.36818 0.37037 0.37567 0.37994 0.39186 0.39388 0.40618 0.40689 0.41502 0.42266 0.43054 0.43437 0.44042 0.44415 0.45440 0.45874 0.45952 0.47251 0.47849 0.48130 0.49071 0.50331 0.51755 0.53546 0.53914 0.56140 0.57205 0.58756 0.59385 0.63362 0.64556 0.66709 0.67284 0.67830 0.71332 0.76657 0.79608 0.81862 0.83444 0.83948 0.84383 0.86462 0.87218 0.87892 0.90357 0.90605 0.91766 0.94582 0.95242 0.96622 0.97667 0.98521 0.99330 0.99815 1.02366 1.03123 1.04869 1.05756 1.06289 1.07307 1.09429 1.10966 1.12602 1.13948 1.14166 1.15730 1.18689 1.19818 1.21069 1.23836 1.25821 1.27166 1.29836 1.31934 1.34200 1.35353 1.36473 1.37602 1.38869 1.39781 1.50941 1.73225 22.31870 22.42692 22.45783 22.48852 22.49743 22.52909 22.56371 22.61814 22.62494 22.63483 22.65473 22.66460 22.69203 22.73812 22.75728 22.76472 31.51651 41.58797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.295049 -0.395787 -0.019844 -0.401174 -0.710757 -0.684089 0.249508 -0.348892 -0.442422 -0.683988 -0.163376 -0.397171 -0.238472 -0.126008 -0.202985 -0.227471 -0.229389 -0.203343 0.197230 0.255096 0.212528 0.222745 0.209881 0.202516 0.215574 0.229134 0.204527 0.289618 0.214352 0.199351 0.205616 0.199842 0.209349 0.220748 0.211804 0.221919 0.207604 0.228544 0.264210 0.223326 0.222722 0.224522 0.227950 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 O N C C C C C C C C C C C C C C C C -0.295049 -0.106169 0.177386 0.066450 -0.075615 -0.034854 0.249508 0.064811 -0.036964 -0.042086 0.058543 -0.189567 -0.009928 0.138202 0.020341 -0.004750 -0.004866 0.024607 0.00000 -8.28936789e-01 1.33878996e+00 -2.38682021e-01 6.09585219e+02 1.85184061e+01 1.54733725e+02 -3.97841554e+01 -1.17304663e+01 1.23518859e+02 -9.1900 -0.0014 -0.0009 0.0017 1.0266 3.5556 14.0608 20.3260 31.0541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8611 19.4787 30.9885 40.0578 52.8822 58.6641 62.4011 75.5286 104.6160 119.6960 132.7136 177.0063 187.2733 190.6753 212.7069 226.1173 232.0544 241.4506 255.9757 264.5313 296.7149 320.7398 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