Gaussian 09 GINC-KIMIK2065 CBGUSER 000211354 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:19,5,6,7,18,16,8,9,15,13,12,17,14,11,10,4,3,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1ONNCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s3;s4s10;;s11s12;s4s12;s12;s14;s2s15;s16s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4520.inp" -scrdir="/scratch/" chk=000211354.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211354 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 14 15 15 16 16 17 18 19 19 19 10 17 19 8 9 10 11 14 31 6 7 20 21 8 22 23 9 24 25 26 27 28 29 11 13 13 14 15 30 16 17 32 18 33 18 34 35 36 37 1.2278 1.3811 1.4471 1.493 1.4851 1.3955 1.4027 1.4025 1.0043 1.5348 1.5354 1.1064 1.1071 1.5375 1.1059 1.1084 1.5382 1.1076 1.1056 1.1114 1.1167 1.1107 1.1154 1.4895 1.3934 1.4314 1.4377 1.4137 1.0706 1.4162 1.3817 1.0823 1.3738 1.0871 1.4364 1.089 1.0937 1.0939 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 8 8 9 11 11 14 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 3 3 3 6 6 26 3 3 3 7 7 28 1 1 3 4 4 10 13 13 14 11 11 12 4 4 12 12 12 17 14 14 18 2 2 15 16 16 17 2 2 2 35 35 36 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 9 10 10 14 31 31 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 3 11 11 10 13 13 14 15 15 12 30 30 12 16 16 17 32 32 18 33 33 15 18 18 17 34 34 35 36 37 36 37 37 117.6073 113.4483 117.9118 124.6339 108.1162 124.9147 126.6634 111.1623 109.8596 109.8825 109.8915 109.8833 106.0331 111.4978 110.293 109.8653 109.5454 109.564 105.9205 110.7459 109.7695 110.3257 109.9904 109.7597 106.1476 110.9597 107.8893 109.1988 110.9101 110.5551 107.2099 111.0926 110.7961 107.3118 111.2771 110.0538 106.1124 119.8756 120.2021 119.6357 118.8671 109.7279 131.2601 107.1934 133.1414 119.6651 107.298 127.1329 125.5586 107.6636 130.3202 122.0136 117.0115 119.6679 123.3204 117.7098 120.5711 121.7189 125.8424 110.6636 123.4938 120.1061 122.0191 117.8747 110.3107 110.3269 101.8372 111.8805 111.0409 111.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 14 14 31 31 11 11 31 31 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 3 3 4 4 10 10 14 14 15 15 13 13 15 15 13 13 14 14 4 4 12 12 12 12 32 32 14 14 33 33 2 2 15 15 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 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 15 18 35 36 37 6 26 27 6 26 27 7 28 29 7 28 29 1 11 1 11 10 13 10 13 12 16 12 16 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 4 13 4 13 12 30 12 30 11 30 11 30 4 16 4 16 17 32 17 32 18 33 18 33 2 18 2 18 17 34 17 34 16 34 16 34 -1.002 179.1248 62.5317 -61.5849 -179.5165 55.5371 -66.1483 177.6449 -103.0244 135.2902 19.0834 -56.5427 179.2261 63.8013 100.3445 -23.8866 -139.3114 -18.3135 167.8219 -174.2634 11.8719 176.0308 -0.0803 2.0327 -174.0784 0.2411 179.6555 174.1051 -6.4804 53.5732 175.5114 -68.0933 175.4262 -62.6357 53.7596 -68.2849 53.6532 170.0485 -54.0759 67.5657 -175.8001 -175.9102 -54.2686 62.3656 67.7818 -170.5766 -53.9424 -53.4108 66.4893 -174.725 -175.7799 -55.8798 62.9059 68.4302 -171.6697 -52.884 55.0335 178.9913 -63.6732 -66.4782 57.4797 174.8151 177.0895 -58.9526 58.3828 -42.2943 132.8339 131.55 -53.3218 -0.1139 178.7517 -175.5822 3.2834 0.2588 -178.6295 -179.5722 1.5395 -0.3087 -179.7822 179.5494 0.0759 179.8549 -0.3091 0.0407 179.8767 -179.4679 0.6709 -0.1259 -179.9872 -179.9654 -0.1077 0.2051 -179.9372 0.0605 -179.8281 179.9201 0.0315 179.9347 -0.1722 0.0579 179.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9768 LenP2D= 31508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.60D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00498 0.00521 0.00694 0.01070 0.01098 0.01546 0.01679 0.01703 0.01733 0.01763 0.01885 0.01942 0.01974 0.02018 0.02030 0.02081 0.02152 0.02160 0.02223 0.02403 0.02623 0.03609 0.03960 0.04217 0.04305 0.04657 0.04877 0.04966 0.05527 0.05822 0.06174 0.06808 0.07841 0.08047 0.08081 0.08112 0.09036 0.09128 0.09271 0.09962 0.10578 0.11994 0.12338 0.12814 0.15181 0.15976 0.16001 0.16005 0.16012 0.16030 0.16036 0.16288 0.16764 0.21962 0.22428 0.22468 0.23608 0.24143 0.24357 0.24740 0.24821 0.25142 0.25554 0.27399 0.27962 0.28156 0.28336 0.29779 0.31729 0.32024 0.32212 0.32402 0.32479 0.32763 0.32848 0.32918 0.33008 0.33031 0.33068 0.33122 0.33959 0.34317 0.34383 0.34841 0.34955 0.35168 0.35403 0.36014 0.37165 0.38117 0.39216 0.39310 0.40990 0.41258 0.42681 0.43182 0.44017 0.45282 0.46936 0.47795 0.49410 0.51059 0.53057 0.82800 RFO step: Lambda=-1.75265987D-07. 1 2 3 0.00230370 0.00000281 0.00000000 0.00000193 0.00000151 0.00000151 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 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 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 2.43007 2.66457 2.76156 2.79871 2.79155 2.62085 2.64925 2.62743 1.93063 2.92728 2.92824 2.09010 2.09799 2.92443 2.09160 2.09267 2.92227 2.09345 2.09204 2.09930 2.08118 2.07541 2.10148 2.81637 2.66352 2.72453 2.72405 2.69315 2.05605 2.67543 2.65955 2.06671 2.64847 2.06900 2.70734 2.06761 2.09457 2.09453 2.07887 2.04341 1.98293 2.08219 2.21615 1.91965 2.10592 2.25025 1.93849 1.92616 1.90537 1.92713 1.90043 1.86448 1.94462 1.92669 1.91600 1.90440 1.89754 1.87294 1.92012 1.91778 1.92838 1.90695 1.91163 1.87841 1.91647 1.90192 1.88081 1.91922 1.95728 1.88692 1.93008 1.92095 1.88135 1.96263 1.89611 1.86978 2.11922 2.05442 2.10950 1.99896 1.88880 2.39052 1.86795 2.32394 2.09129 1.87565 2.21269 2.19357 1.87270 2.28639 2.12409 2.05890 2.09801 2.12628 2.05587 2.12374 2.10357 2.17548 1.98527 2.12243 2.11379 2.11493 2.05447 1.94344 1.94385 1.83843 1.90859 1.91423 1.91416 -0.00108 3.14142 1.06588 -1.06954 3.13970 1.02025 -1.08286 -3.12639 -2.18318 1.99689 -0.04664 -1.04503 3.05908 1.02539 2.16407 -0.01500 -2.04869 -0.16475 2.96580 2.90590 -0.24673 3.05905 0.00534 0.03646 -3.01726 -0.00114 3.13889 3.00880 -0.13435 0.92654 3.04544 -1.17648 3.06979 -1.09449 0.96677 -1.16920 0.94970 3.01096 -0.92961 1.17061 -3.04245 -3.07231 -0.97209 1.09804 1.16906 -3.01391 -0.94378 -0.94595 1.14665 -3.03645 -3.07778 -0.98518 1.11490 1.16788 -3.02270 -0.92262 0.97384 3.12902 -1.08759 -1.13291 1.02227 3.08885 3.09669 -1.03131 1.03527 -0.29529 2.72385 2.85695 -0.40710 -0.00732 3.08220 -3.03165 0.05787 0.00658 -3.08367 -3.14034 0.05260 -0.00337 3.13960 -3.14049 0.00249 -3.13722 0.00501 -0.00149 3.14074 3.14052 0.00065 -0.00282 3.14050 -3.13964 0.00098 0.00131 -3.14126 0.00226 -3.13975 -3.14103 0.00014 3.13931 -0.00188 -0.00141 3.14059 0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00007 0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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-0.00049 -0.00004 0.00006 -0.00003 0.00009 -0.00016 0.00009 -0.00004 0.00005 -0.00001 0.00001 0.00004 -0.00005 0.00005 0.00001 -0.00006 -0.00003 -0.00002 0.00005 -0.00007 -0.00006 0.00013 -0.00003 0.00003 0.00000 0.00006 -0.00002 -0.00005 -0.00012 -0.00011 -0.00004 -0.00012 -0.00008 0.00009 0.00009 0.00007 -0.00020 -0.00020 -0.00022 0.00007 0.00003 0.00016 0.00038 0.00034 0.00047 -0.00057 -0.00092 -0.00090 -0.00125 -0.00076 -0.00044 0.00050 0.00082 0.00044 0.00013 -0.00092 -0.00123 0.00000 -0.00010 -0.00010 0.00006 -0.00004 -0.00004 -0.00009 -0.00019 -0.00019 0.00021 0.00019 0.00013 0.00020 0.00018 0.00012 0.00032 0.00030 0.00024 -0.00008 0.00001 -0.00018 -0.00002 0.00007 -0.00012 0.00009 0.00018 -0.00001 -0.00026 -0.00019 -0.00020 -0.00022 -0.00015 -0.00016 -0.00020 -0.00013 -0.00014 -0.00141 -0.00179 -0.00107 -0.00145 0.00026 0.00061 0.00059 0.00094 0.00001 -0.00033 -0.00025 -0.00058 -0.00027 0.00000 -0.00006 0.00022 0.00032 0.00020 0.00004 -0.00008 0.00004 0.00025 -0.00031 -0.00009 -0.00019 -0.00020 -0.00006 -0.00007 0.00015 0.00018 -0.00006 -0.00003 0.00009 0.00006 0.00010 0.00008 0.00005 0.00004 -0.00005 0.00014 0.00008 -0.00002 -0.00014 0.00014 -0.00004 -0.00004 -0.00005 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00005 0.00002 -0.00002 -0.00002 -0.00006 0.00008 0.00001 -0.00005 -0.00005 -0.00004 -0.00004 0.00011 -0.00002 -0.00005 -0.00004 -0.00004 -0.00004 0.00001 0.00011 0.00001 0.00011 -0.00018 -0.00002 0.00016 -0.00034 0.00010 -0.00005 0.00001 0.00000 0.00003 -0.00009 0.00001 -0.00003 0.00012 -0.00007 0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00006 0.00007 0.00000 -0.00008 0.00009 0.00001 0.00001 0.00002 -0.00006 0.00004 0.00004 -0.00004 -0.00007 0.00010 -0.00007 -0.00001 0.00000 0.00000 0.00052 0.00005 -0.00053 -0.00002 0.00005 -0.00003 0.00003 -0.00019 0.00017 -0.00004 0.00004 0.00000 0.00000 0.00008 -0.00007 0.00004 0.00006 -0.00010 -0.00009 0.00001 0.00008 -0.00008 -0.00010 0.00017 0.00002 0.00004 0.00001 0.00004 -0.00005 -0.00006 -0.00003 0.00006 0.00004 -0.00004 0.00000 0.00005 0.00002 0.00004 -0.00091 -0.00094 -0.00093 0.00008 0.00011 0.00019 0.00111 0.00114 0.00123 -0.00066 -0.00087 -0.00176 -0.00197 -0.00103 -0.00137 0.00054 0.00020 0.00086 0.00052 -0.00083 -0.00117 0.00002 -0.00009 -0.00008 0.00006 -0.00005 -0.00004 -0.00008 -0.00019 -0.00018 0.00016 0.00008 0.00006 0.00015 0.00007 0.00005 0.00024 0.00016 0.00014 -0.00007 0.00000 -0.00005 0.00001 0.00008 0.00004 0.00009 0.00016 0.00011 -0.00022 -0.00019 -0.00025 -0.00016 -0.00013 -0.00020 -0.00016 -0.00013 -0.00020 -0.00188 -0.00134 -0.00168 -0.00114 0.00131 0.00137 0.00077 0.00083 -0.00078 -0.00083 -0.00067 -0.00072 -0.00004 0.00026 -0.00013 0.00017 -0.00013 -0.00003 -0.00001 0.00009 0.00019 0.00022 -0.00019 -0.00016 -0.00003 -0.00012 -0.00013 -0.00022 0.00005 0.00008 0.00002 0.00005 0.00002 0.00000 0.00010 0.00008 2.43012 2.66461 2.76151 2.79885 2.79162 2.62084 2.64911 2.62757 1.93059 2.92724 2.92819 2.09014 2.09796 2.92441 2.09160 2.09266 2.92229 2.09344 2.09202 2.09926 2.08122 2.07546 2.10150 2.81636 2.66350 2.72447 2.72413 2.69317 2.05600 2.67538 2.65952 2.06667 2.64857 2.06899 2.70729 2.06757 2.09453 2.09450 2.07888 2.04352 1.98294 2.08231 2.21597 1.91963 2.10609 2.24990 1.93859 1.92612 1.90537 1.92713 1.90046 1.86439 1.94463 1.92666 1.91612 1.90432 1.89755 1.87290 1.92015 1.91776 1.92837 1.90689 1.91169 1.87841 1.91639 1.90201 1.88082 1.91923 1.95730 1.88686 1.93013 1.92098 1.88131 1.96256 1.89621 1.86971 2.11921 2.05442 2.10951 1.99948 1.88885 2.38999 1.86793 2.32398 2.09126 1.87568 2.21250 2.19373 1.87266 2.28644 2.12408 2.05889 2.09809 2.12620 2.05591 2.12380 2.10347 2.17539 1.98528 2.12251 2.11371 2.11484 2.05464 1.94346 1.94388 1.83844 1.90863 1.91418 1.91411 -0.00111 3.14148 1.06593 -1.06958 3.13970 1.02030 -1.08284 -3.12636 -2.18410 1.99595 -0.04756 -1.04496 3.05919 1.02559 2.16518 -0.01386 -2.04746 -0.16542 2.96493 2.90415 -0.24870 3.05802 0.00397 0.03700 -3.01705 -0.00028 3.13942 3.00797 -0.13552 0.92656 3.04535 -1.17656 3.06985 -1.09454 0.96673 -1.16928 0.94952 3.01079 -0.92946 1.17069 -3.04239 -3.07216 -0.97202 1.09809 1.16930 -3.01374 -0.94364 -0.94602 1.14665 -3.03650 -3.07777 -0.98509 1.11494 1.16797 -3.02254 -0.92251 0.97363 3.12883 -1.08784 -1.13307 1.02213 3.08864 3.09653 -1.03145 1.03506 -0.29716 2.72251 2.85527 -0.40824 -0.00601 3.08357 -3.03088 0.05870 0.00579 -3.08450 -3.14101 0.05188 -0.00341 3.13986 -3.14062 0.00266 -3.13735 0.00498 -0.00150 3.14083 3.14071 0.00088 -0.00301 3.14034 -3.13967 0.00086 0.00118 -3.14148 0.00232 -3.13967 -3.14101 0.00018 3.13933 -0.00188 -0.00131 3.14067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.009097 0.002304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.023019e-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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 14 15 15 16 16 17 18 19 19 19 10 17 19 8 9 10 11 14 31 6 7 20 21 8 22 23 9 24 25 26 27 28 29 11 13 13 14 15 30 16 17 32 18 33 18 34 35 36 37 1.2859 1.41 1.4614 1.481 1.4772 1.3869 1.4019 1.3904 1.0216 1.5491 1.5496 1.106 1.1102 1.5475 1.1068 1.1074 1.5464 1.1078 1.1071 1.1109 1.1013 1.0983 1.1121 1.4904 1.4095 1.4418 1.4415 1.4252 1.088 1.4158 1.4074 1.0937 1.4015 1.0949 1.4327 1.0941 1.1084 1.1084 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 8 8 9 11 11 14 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 3 3 3 6 6 26 3 3 3 7 7 28 1 1 3 4 4 10 13 13 14 11 11 12 4 4 12 12 12 17 14 14 18 2 2 15 16 16 17 2 2 2 35 35 36 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 9 10 10 14 31 31 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 3 11 11 10 13 13 14 15 15 12 30 30 12 16 16 17 32 32 18 33 33 15 18 18 17 34 34 35 36 37 36 37 37 117.0787 113.6134 119.3009 126.9761 109.9877 120.6604 128.9296 111.0671 110.3611 109.1696 110.4163 108.8867 106.8266 111.4186 110.3914 109.7788 109.1139 108.7213 107.3114 110.015 109.8808 110.4878 109.2603 109.5282 107.6252 109.8056 108.9717 107.7623 109.963 112.1438 108.1125 110.5856 110.0622 107.7934 112.4506 108.6391 107.1307 121.4221 117.7093 120.8656 114.5322 108.2202 136.9669 107.0254 133.1519 119.8221 107.4669 126.7779 125.6821 107.2981 131.0007 121.7011 117.9662 120.2071 121.8267 117.7929 121.6814 120.5257 124.6458 113.7478 121.6064 121.1111 121.1767 117.7122 111.3508 111.3743 105.3342 109.354 109.6773 109.6735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 17 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 14 14 31 31 11 11 31 31 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 3 3 4 4 10 10 14 14 15 15 13 13 15 15 13 13 14 14 4 4 12 12 12 12 32 32 14 14 33 33 2 2 15 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 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 15 18 35 36 37 6 26 27 6 26 27 7 28 29 7 28 29 1 11 1 11 10 13 10 13 12 16 12 16 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 4 13 4 13 12 30 12 30 11 30 11 30 4 16 4 16 17 32 17 32 18 33 18 33 2 18 2 18 17 34 17 34 16 34 16 -0.062 179.9902 61.0706 -61.28 179.8914 58.4557 -62.0435 -179.1291 -125.0872 114.4135 -2.6721 -59.876 175.2725 58.7505 123.992 -0.8595 -117.3815 -9.4397 169.9277 166.496 -14.1367 175.2709 0.3058 2.089 -172.8762 -0.0653 179.8454 172.3914 -7.6979 53.0868 174.491 -67.4075 175.8863 -62.7096 55.3919 -66.9901 54.4141 172.5156 -53.2628 67.071 -174.3196 -176.0304 -55.6965 62.9129 66.9819 -172.6842 -54.0748 -54.1989 65.6983 -173.9759 -176.3437 -56.4465 63.8793 66.9149 -173.188 -52.8621 55.797 179.2796 -62.3141 -64.911 58.5716 176.9778 177.4275 -59.09 59.3163 -16.9186 156.0649 163.6912 -23.3253 -0.4193 176.5971 -173.7007 3.3158 0.3768 -176.6812 -179.9281 3.0139 -0.1932 179.886 -179.9368 0.1424 -179.7493 0.2873 -0.0854 179.9512 179.9386 0.0374 -0.1616 179.9372 -179.8879 0.0561 0.0749 -179.9812 0.1296 -179.8945 -179.968 0.0079 179.869 -0.1077 -0.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:19,5,6,7,18,16,8,9,15,13,12,17,14,11,10,4,3,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1ONNCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s3;s4s10;;s11s12;s4s12;s12;s14;s2s15;s16s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.126421 0.000000 2.271995 8.201179 0.000000 2.908465 5.510756 3.621830 0.000000 4.739412 9.802007 2.923660 6.252616 0.000000 3.738572 10.056491 2.497091 5.857498 1.534782 0.000000 4.452361 8.352658 2.493209 5.251797 1.535429 2.532702 0.000000 2.744017 9.636203 1.493032 4.910702 2.539510 1.537532 2.949596 0.000000 3.653048 7.888540 1.485143 4.195806 2.529221 2.939702 1.538236 2.489874 0.000000 1.227830 7.428153 1.395497 2.490677 4.050073 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6.387521 8.003606 8.971381 9.354767 10.170819 10.341763 11.625567 2.558378 2.489257 0.000000 3.948168 9.994658 2.771020 5.761634 2.187884 1.107394 2.858904 2.172859 3.378099 3.568762 4.612691 6.427018 5.097152 6.750564 7.568158 8.092343 8.760312 8.990648 10.162468 2.502676 3.096604 1.783489 0.000000 4.698959 8.269863 2.773169 5.270798 2.189952 2.857845 1.107807 3.393341 2.179165 3.630115 3.893501 4.989395 3.620698 5.831021 5.835079 7.217245 7.194380 7.791905 8.155776 2.507680 3.095773 3.877378 2.717977 0.000000 5.709061 8.971611 3.437634 6.223157 2.197174 3.516773 1.107062 3.958056 2.182075 4.562044 4.835363 5.838303 4.496319 6.752697 6.581082 8.132731 7.967184 8.648983 8.734182 2.562552 2.484771 4.360508 3.878887 1.787599 0.000000 3.440819 10.396357 2.120672 5.496719 2.853599 2.191548 3.379391 1.110901 2.743411 3.157812 4.495682 6.660266 5.356737 6.708176 7.962242 8.017616 9.066771 9.092582 10.734960 3.868955 2.700025 2.493492 3.094136 4.073636 4.183429 0.000000 2.283592 9.974284 2.097967 4.792706 3.526824 2.211928 3.954507 1.101315 3.401888 2.501448 3.977853 6.236689 5.043799 6.085861 7.604131 7.330312 8.604991 8.488184 10.443092 4.373754 3.876091 2.569237 2.494457 4.198413 4.993344 1.791004 0.000000 3.951281 7.208400 2.121660 3.897087 3.512328 3.956017 2.212392 3.418310 1.098261 2.689294 2.610551 3.772725 2.462360 4.461035 4.771033 5.826258 6.037050 6.481380 7.306199 4.371536 3.826810 4.985413 4.233468 2.539999 2.546986 3.712160 4.209675 0.000000 4.236522 8.931587 2.103057 5.059050 2.778496 3.292387 2.174223 2.698396 1.112053 3.233728 3.844203 5.441436 4.127562 5.900425 6.514770 7.251825 7.733626 8.053683 9.054903 3.802964 2.606480 4.084482 4.008430 3.089551 2.497663 2.492121 3.683051 1.778293 0.000000 4.332754 5.531194 3.283104 3.331013 4.710267 4.991149 3.299076 4.667549 2.866702 3.154111 2.237563 2.256638 1.088016 3.369753 3.055499 4.671703 4.414583 5.068843 5.575448 5.295926 5.372517 6.097516 4.795583 2.835328 3.637682 5.313132 5.194399 2.077528 3.813041 0.000000 2.344873 6.360484 3.947796 1.021646 6.793468 6.097420 6.053492 4.927504 4.882637 2.586392 2.114217 3.278813 3.238266 2.182215 4.578927 2.976389 4.969292 4.327082 7.303001 7.676459 7.297706 6.921286 5.929685 5.875182 6.853523 5.477395 4.606820 4.562164 5.459538 4.249831 0.000000 6.598862 2.795265 6.151625 4.470706 7.638952 7.956313 6.167877 7.582609 5.755465 5.653203 4.261609 2.189867 2.963396 3.474148 1.093654 3.988046 2.190928 3.478468 2.585773 8.110247 8.283028 9.061436 7.646527 5.616193 6.244063 8.206734 7.978824 4.780700 6.550574 2.991798 5.465870 0.000000 5.279507 4.553638 6.604628 2.905362 9.320840 8.825958 8.298044 7.769719 7.195430 5.315567 4.229242 3.494382 4.514310 2.198037 3.989223 1.094869 3.462110 2.172959 5.868268 10.129696 9.871668 9.733666 8.551545 7.962981 8.904271 8.316680 7.531518 6.530695 7.806440 5.566473 2.952037 5.082876 0.000000 7.343258 2.529878 8.188239 4.704769 10.595909 10.376967 9.341404 9.521139 8.430880 7.063972 5.691765 3.919763 5.332160 3.420015 3.445900 2.179220 2.169684 1.094130 3.988996 11.287200 11.201049 11.387329 10.034467 8.880323 9.736171 10.110821 9.468920 7.557134 9.108942 6.156320 5.145850 4.352974 2.524037 0.000000 8.769420 2.131558 8.369444 6.394528 9.811478 10.245723 8.290204 9.829106 7.850074 7.861411 6.425892 4.225213 5.210559 5.183901 2.860444 5.150297 2.769815 4.095055 1.108396 10.263921 10.365554 11.352420 9.988475 7.819225 8.185263 10.359848 10.250330 6.801204 8.501858 5.256972 7.328600 2.373129 6.146766 4.492826 0.000000 8.665252 2.131835 8.420022 6.398467 9.765330 10.077380 8.320341 9.811782 8.070612 7.840929 6.431116 4.229895 5.214253 5.187451 2.864395 5.153050 2.771661 4.096282 1.108380 10.103258 10.481814 11.171090 9.632547 7.637668 8.343700 10.507200 10.139769 7.127707 8.899131 5.243156 7.306190 2.377697 6.149203 4.492441 1.808680 0.000000 9.908209 2.048420 9.776547 7.426823 11.289411 11.615730 9.803803 11.216761 9.403077 9.129388 7.660672 5.368569 6.524543 6.099801 3.953235 5.727312 3.331301 4.428638 1.100090 11.695772 11.926054 12.717874 11.241551 9.219807 9.772004 11.831346 11.533428 8.387507 10.128216 6.670384 8.279228 3.678955 6.601550 4.451262 1.805518 1.805463 0.000000 0.8835733 0.1618998 0.1399407 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9692 LenP2D= 31146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.75D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.904674530680 -840.881308213096 0.023366317584 -841.125294474133 -0.243986261037 -841.152760087668 -0.027465613535 -841.245245093514 -0.092485005845 -841.250932488485 -0.005687394972 -841.252343555831 -0.001411067346 -841.252513182738 -0.000169626907 -841.252530814853 -0.000017632115 -841.252477379504 0.000053435348 -841.252477036501 0.000000343003 -841.252477757734 -0.000000721233 -841.252477817385 -0.000000059651 -841.252477840892 -0.000000023507 -841.252477842557 -0.000000001665 -841.252477842641 -0.000000000084 -841.252477842671 -0.000000000030 -841.252477842691 -0.000000000020 -841.252477843 18 8.377332875267e+02 -4.725594081676e+03 1.664059016028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.60767782e-01 -1.46464447e+00 -3.82180990e-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 8 8 7 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 -0.014803908 0.064961418 0.028260965 0.012768684 -0.002592175 0.000340112 -0.000649991 -0.014213710 0.007284514 0.007476072 -0.019954425 0.008627988 -0.004381938 -0.006448963 0.004034844 -0.003477405 0.001123855 0.004661726 0.002561809 -0.005722671 -0.000448744 -0.000302759 0.012334338 -0.004289488 0.004151227 0.002632529 -0.009773461 0.012084242 -0.043481388 -0.029033652 -0.008509097 0.000407901 -0.004051938 -0.001302708 0.008484791 -0.002252859 0.006991284 0.005414992 -0.003922287 -0.002844125 0.002755063 -0.001035684 -0.009915825 -0.002920827 0.001984021 -0.020241292 0.009988147 -0.003009292 0.014725737 0.017868926 -0.007226233 0.006783873 -0.011579491 0.003977498 0.012212604 0.006242869 -0.002790455 -0.000367954 -0.000514409 0.000271790 0.000076137 0.000616166 -0.002289176 -0.001073539 0.000752150 -0.001176185 0.001629046 0.000617398 -0.001121526 0.000211115 0.002036811 0.000561649 0.000177012 -0.000944844 -0.001697278 0.000594660 -0.001788893 0.001544816 0.005073619 -0.008205198 -0.003883095 -0.005903371 0.003813054 0.002368488 -0.000366599 -0.000874925 0.003761759 -0.007019390 -0.009720205 0.004289826 -0.004821787 0.011855761 -0.002300586 0.001259704 -0.007481042 0.002599278 0.001586224 0.005269576 -0.001971129 0.002893611 0.000075397 -0.000103770 -0.004043677 -0.008421465 -0.002654787 -0.003584381 -0.004457429 0.007593925 0.000353085 -0.007929082 0.002868423 0.064961418 0.010527068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.267268437177 -841.267309690611 -0.000041253434 -841.267308869077 0.000000821535 -841.267309901622 -0.000001032545 -841.267309951735 -0.000000050114 -841.267309969438 -0.000000017702 -841.267309971279 -0.000000001841 -841.267309971276 0.000000000003 -841.267309971353 -0.000000000077 -841.267309971 9 8.371200083999e+02 -4.691326717827e+03 1.647239590860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784739 -18.725262 -14.036109 -14.030412 -10.000244 -9.956196 -9.946054 -9.943774 -9.938008 -9.935971 -9.927110 -9.908567 -9.908211 -9.905518 -9.902774 -9.900998 -9.900721 -9.900692 -9.900647 -0.959623 -0.941216 -0.894327 -0.855886 -0.764092 -0.730487 -0.713353 -0.696202 -0.680167 -0.660789 -0.638695 -0.618747 -0.580574 -0.564236 -0.545758 -0.532836 -0.527322 -0.497520 -0.484965 -0.465448 -0.451522 -0.426408 -0.418949 -0.409597 -0.406963 -0.402429 -0.398445 -0.393985 -0.384733 -0.378123 -0.376320 -0.366944 -0.361199 -0.350842 -0.350610 -0.336280 -0.331841 -0.316013 -0.312275 -0.307311 -0.297624 -0.290566 -0.286483 -0.276510 -0.252266 -0.248481 -0.206410 -0.198663 -0.187171 -0.175087 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13251 0.85922 0.96733 0.87515 1.29198 1.02171 1.06304 0.46229 0.24252 0.40757 1.13233 0.85936 0.94508 0.90345 1.10306 1.02414 1.30083 0.33199 0.20207 0.46844 1.15919 0.83109 0.82045 0.69396 0.95591 0.97156 1.15120 0.06276 0.07654 0.38922 1.15913 0.83109 0.82666 0.74926 0.97345 1.00931 1.13853 0.13903 0.19668 0.44093 1.17430 0.81428 0.72344 0.62293 0.86515 0.87184 0.91576 0.10598 0.11133 0.20110 1.17429 0.81427 0.72462 0.61765 0.91317 0.85544 0.88947 0.16956 0.05536 0.16301 1.17430 0.81426 0.72483 0.61631 0.86974 0.89475 0.89322 0.08551 0.14286 0.15922 1.17430 0.81422 0.73169 0.63852 0.76281 0.95608 0.92047 0.05637 0.15852 0.18159 1.17430 0.81422 0.73098 0.65455 0.96899 0.76908 0.90260 0.19462 0.05203 0.14946 1.17448 0.81399 0.78354 0.26064 0.89294 0.84764 0.76340 0.11363 0.06365 0.17678 1.17435 0.81406 0.75919 0.35362 0.87549 0.85539 0.84817 -0.06772 -0.07412 0.21124 1.17432 0.81388 0.75063 0.44214 0.91860 0.89369 0.80907 -0.14806 -0.16441 0.20351 1.17427 0.81405 0.73726 0.58245 0.89150 0.92234 0.83048 0.04326 0.19761 0.27224 1.17429 0.81397 0.75840 0.31278 0.85636 0.91129 0.83614 -0.01787 -0.03389 0.19453 1.17426 0.81404 0.73762 0.57358 0.89668 0.92855 0.82548 0.12719 0.20682 0.29059 1.17433 0.81416 0.74684 0.52714 0.90378 0.93255 0.79481 0.01001 0.17113 0.25136 1.17446 0.81401 0.77270 0.32514 0.80221 0.90357 0.82275 0.00558 -0.12828 0.19315 1.17435 0.81413 0.74973 0.55726 0.94093 0.89022 0.78935 0.11056 0.07052 0.24228 1.17435 0.81432 0.74787 0.68533 0.97654 0.70862 0.95036 0.23128 0.06530 0.18235 0.51487 0.26192 0.51286 0.29458 0.51302 0.28273 0.51213 0.27320 0.51216 0.27627 0.51307 0.28452 0.51297 0.27886 0.50743 0.22131 0.51671 0.23885 0.51266 0.27039 0.51519 0.23178 0.48010 0.18148 0.51500 0.23374 0.51430 0.24651 0.51132 0.23913 0.51185 0.27027 0.51182 0.26959 0.51328 0.24369 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 O O N 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 -0.323326 -0.270748 -0.111872 -0.464087 -0.406123 -0.376849 -0.374994 -0.394568 -0.410844 0.109309 0.250321 0.306645 -0.465475 0.193982 -0.574803 -0.326087 0.314710 -0.339324 -0.536316 0.223212 0.192568 0.204252 0.214663 0.211574 0.202410 0.208175 0.271263 0.244438 0.216956 0.253029 0.338415 0.251257 0.239199 0.249548 0.217879 0.218588 0.243025 0.00000 -6.42292808e-01 -1.64328774e+00 -1.00429703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6325 -4.1768 -0.2553 4.4918 -103.4273 -104.4793 -114.6199 4.0470 2.8166 -3.1630 4.0816 3.0295 -7.1111 4.0470 2.8166 -3.1630 -56.7910 -6.8428 32.3454 66.0953 -57.6557 15.1422 -6.6583 -2.1195 8.2619 -16.0585 -7903.6541 -1436.4502 -297.1377 -275.0265 -70.2480 -65.4214 73.3425 -128.9181 101.4719 -1445.8831 -1420.6837 -297.6158 -17.9822 -41.2794 -43.6583 0 -841.26731 4.973E-9 3.681E-5 3.0345353,2.2523809,-5.2869161,3.0088265,2.0940437,-2.3516178 C01 [X(C15H18N2O2)] -0.6422928 -1.6432877 -0.1004297 @ -0.000001691 0.000029746 -0.000002749 -0.000034031 -0.000029883 0.000000061 0.000001131 0.000074822 0.000003122 -0.000026723 -0.000072568 -0.000170892 0.000040261 0.000046748 -0.000029580 0.000027932 -0.000037479 -0.000001371 -0.000010538 -0.000015848 -0.000008717 -0.000049799 -0.000032870 -0.000000820 -0.000021825 -0.000005820 0.000028662 -0.000006917 -0.000129612 -0.000000907 0.000039751 0.000133587 0.000142001 -0.000061251 -0.000022048 0.000036508 0.000009511 -0.000021653 -0.000019243 0.000036395 0.000050849 0.000040237 0.000066355 -0.000009256 0.000032572 -0.000028439 -0.000003635 -0.000010613 -0.000052547 -0.000013422 0.000007587 0.000081561 -0.000000539 -0.000002668 -0.000029656 0.000013585 -0.000006329 -0.000015742 -0.000008702 0.000009958 -0.000004698 -0.000007191 0.000017536 -0.000001965 0.000002484 0.000002572 -0.000010248 0.000007500 0.000000788 0.000003359 -0.000002261 -0.000007448 -0.000004390 0.000001949 0.000013643 0.000006510 0.000018162 0.000013956 0.000003748 0.000015249 -0.000004347 0.000001738 -0.000005516 -0.000022687 0.000012163 0.000002377 -0.000016489 0.000016272 0.000012549 -0.000053197 -0.000011064 -0.000002225 0.000022517 0.000010431 0.000009094 -0.000009775 0.000001371 -0.000005881 -0.000000017 -0.000022376 0.000003455 -0.000004518 0.000016323 0.000008328 0.000011075 0.000016557 0.000004207 -0.000012011 0.000002530 -0.000008281 0.000001583 240.17269999999985 AuxInfo=1/0/N:19,5,6,7,18,16,8,9,15,13,12,17,14,11,10,4,3,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1ONNCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s3;s4s10;;s11s12;s4s12;s12;s14;s2s15;s16s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000211354 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,5,6,7,18,16,8,9,15,13,12,17,14,11,10,4,3,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1ONNCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s3;s4s10;;s11s12;s4s12;s12;s14;s2s15;s16s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5240.inp" -scrdir="/scratch/" chk=000211354-Freq.chk nprocshared=4 mem=3GB #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 000211354 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000064 0.088083 0.028429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.501163e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.6998132860 226 528 226 69 69 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 37 37 37 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 0 240.17269999999985 AuxInfo=1/0/N:19,5,6,7,18,16,8,9,15,13,12,17,14,11,10,4,3,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1ONNCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s3;s4s10;;s11s12;s4s12;s12;s14;s2s15;s16s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.165117 0.000000 2.331672 8.345064 0.000000 2.697296 5.578597 3.702517 0.000000 5.007303 10.238793 2.916965 6.441080 0.000000 4.018569 10.355897 2.478193 5.949405 1.549051 0.000000 4.722320 8.815523 2.485948 5.510982 1.549560 2.554673 0.000000 2.795751 9.778135 1.481013 4.905691 2.558375 1.547543 2.966363 0.000000 3.713926 8.197014 1.477222 4.389891 2.536294 2.938509 1.546398 2.475536 0.000000 1.285938 7.518825 1.386896 2.433434 4.220686 3.579339 3.642610 2.475345 2.563248 0.000000 2.378469 6.031929 2.503094 1.401923 5.097605 4.755110 4.112204 3.851136 3.056624 1.490361 0.000000 4.567290 3.758881 4.600766 2.281004 6.733838 6.698015 5.430886 6.025459 4.637339 3.781636 2.298956 0.000000 3.734769 5.103124 3.268974 2.277644 5.293980 5.305072 4.011198 4.706234 3.242527 2.697913 1.409474 1.441761 0.000000 4.059260 4.205387 4.783789 1.390378 7.317919 7.008759 6.190249 6.101678 5.183642 3.647812 2.287157 1.441506 2.318114 0.000000 5.985150 2.495037 5.893793 3.625750 7.755386 7.880244 6.350167 7.332677 5.726150 5.177874 3.707742 1.425155 2.630655 2.480386 0.000000 5.176736 3.691429 6.157537 2.553522 8.731746 8.382139 7.599582 7.434083 6.580213 4.960618 3.677504 2.495446 3.670449 1.415778 2.894399 0.000000 6.761491 1.410030 7.025116 4.169684 9.077438 9.098027 7.704931 8.446590 6.987531 6.140899 4.656571 2.427539 3.833888 2.802029 1.407376 2.468136 0.000000 6.424669 2.380702 7.138110 3.758890 9.507700 9.318896 8.247443 8.492022 7.352286 6.053567 4.647230 2.826797 4.238433 2.412270 2.479240 1.401508 1.432663 0.000000 8.852766 1.461354 8.677804 6.416646 10.212325 10.523082 8.732170 10.117416 8.314275 8.046426 6.584440 4.301956 5.428187 5.125045 2.878927 4.912745 2.449434 3.722830 0.000000 5.901772 10.774820 3.912817 7.288348 1.106035 2.194336 2.195489 3.517929 3.502179 5.139042 5.933067 7.406723 5.990382 8.088865 8.328091 9.496332 9.678288 10.198249 10.641167 0.000000 5.487579 10.875241 3.352107 6.985861 1.110211 2.182099 2.178864 2.852760 2.822392 4.733489 5.670650 7.360549 5.926024 7.905152 8.394703 9.313254 9.708968 10.116628 10.851201 1.779549 0.000000 4.702039 11.441566 3.429362 6.879166 2.195317 1.106827 3.516007 2.177544 3.927513 4.477149 5.755391 7.767280 6.387522 8.003606 8.971381 9.354767 10.170820 10.341763 11.625568 2.558378 2.489257 0.000000 3.948168 9.994658 2.771020 5.761634 2.187884 1.107395 2.858903 2.172859 3.378099 3.568761 4.612691 6.427017 5.097152 6.750563 7.568158 8.092343 8.760312 8.990647 10.162468 2.502676 3.096604 1.783490 0.000000 4.698960 8.269863 2.773169 5.270798 2.189952 2.857844 1.107806 3.393341 2.179164 3.630115 3.893501 4.989394 3.620698 5.831020 5.835079 7.217244 7.194380 7.791905 8.155777 2.507679 3.095773 3.877378 2.717976 0.000000 5.709062 8.971611 3.437635 6.223157 2.197174 3.516773 1.107063 3.958056 2.182075 4.562044 4.835363 5.838303 4.496319 6.752697 6.581082 8.132730 7.967184 8.648982 8.734182 2.562552 2.484772 4.360508 3.878887 1.787599 0.000000 3.440819 10.396357 2.120672 5.496719 2.853599 2.191548 3.379391 1.110900 2.743410 3.157812 4.495681 6.660266 5.356737 6.708176 7.962242 8.017616 9.066771 9.092581 10.734959 3.868954 2.700025 2.493493 3.094137 4.073635 4.183429 0.000000 2.283592 9.974285 2.097967 4.792706 3.526823 2.211928 3.954506 1.101315 3.401887 2.501448 3.977852 6.236689 5.043800 6.085861 7.604131 7.330312 8.604991 8.488184 10.443092 4.373754 3.876091 2.569238 2.494458 4.198412 4.993344 1.791004 0.000000 3.951282 7.208400 2.121661 3.897087 3.512329 3.956017 2.212392 3.418311 1.098262 2.689295 2.610552 3.772724 2.462360 4.461035 4.771033 5.826258 6.037050 6.481380 7.306199 4.371536 3.826811 4.985414 4.233468 2.539999 2.546986 3.712160 4.209676 0.000000 4.236522 8.931588 2.103057 5.059050 2.778496 3.292386 2.174223 2.698395 1.112053 3.233728 3.844203 5.441436 4.127562 5.900425 6.514770 7.251825 7.733626 8.053683 9.054904 3.802964 2.606480 4.084482 4.008429 3.089551 2.497664 2.492120 3.683051 1.778294 0.000000 4.332754 5.531194 3.283104 3.331013 4.710267 4.991149 3.299076 4.667549 2.866702 3.154111 2.237563 2.256638 1.088016 3.369753 3.055499 4.671703 4.414583 5.068842 5.575448 5.295926 5.372517 6.097517 4.795583 2.835328 3.637682 5.313131 5.194399 2.077528 3.813042 0.000000 2.344872 6.360485 3.947795 1.021646 6.793468 6.097420 6.053491 4.927504 4.882637 2.586392 2.114217 3.278813 3.238267 2.182216 4.578928 2.976389 4.969293 4.327082 7.303001 7.676459 7.297706 6.921286 5.929684 5.875182 6.853524 5.477394 4.606820 4.562164 5.459538 4.249830 0.000000 6.598862 2.795264 6.151625 4.470706 7.638952 7.956313 6.167877 7.582609 5.755465 5.653203 4.261609 2.189866 2.963396 3.474148 1.093653 3.988045 2.190927 3.478467 2.585773 8.110247 8.283028 9.061436 7.646527 5.616193 6.244063 8.206734 7.978824 4.780700 6.550574 2.991798 5.465870 0.000000 5.279507 4.553639 6.604628 2.905362 9.320840 8.825958 8.298043 7.769719 7.195429 5.315566 4.229241 3.494382 4.514310 2.198036 3.989222 1.094869 3.462110 2.172958 5.868267 10.129695 9.871668 9.733666 8.551544 7.962980 8.904270 8.316679 7.531518 6.530695 7.806439 5.566473 2.952037 5.082875 0.000000 7.343259 2.529878 8.188239 4.704770 10.595909 10.376967 9.341404 9.521140 8.430880 7.063972 5.691765 3.919764 5.332160 3.420016 3.445900 2.179220 2.169684 1.094130 3.988995 11.287199 11.201049 11.387330 10.034467 8.880324 9.736171 10.110821 9.468920 7.557134 9.108943 6.156319 5.145851 4.352973 2.524038 0.000000 8.769420 2.131557 8.369444 6.394529 9.811478 10.245723 8.290204 9.829106 7.850074 7.861412 6.425893 4.225214 5.210559 5.183901 2.860444 5.150297 2.769814 4.095055 1.108396 10.263921 10.365555 11.352420 9.988475 7.819225 8.185263 10.359848 10.250330 6.801204 8.501859 5.256972 7.328601 2.373129 6.146766 4.492825 0.000000 8.665252 2.131834 8.420022 6.398468 9.765331 10.077380 8.320341 9.811782 8.070612 7.840930 6.431117 4.229895 5.214253 5.187451 2.864395 5.153050 2.771661 4.096282 1.108380 10.103258 10.481814 11.171091 9.632547 7.637669 8.343700 10.507200 10.139769 7.127707 8.899132 5.243156 7.306191 2.377697 6.149202 4.492441 1.808679 0.000000 9.908209 2.048420 9.776547 7.426823 11.289411 11.615730 9.803803 11.216762 9.403077 9.129388 7.660672 5.368569 6.524543 6.099801 3.953235 5.727312 3.331301 4.428639 1.100090 11.695772 11.926054 12.717874 11.241551 9.219807 9.772003 11.831346 11.533428 8.387507 10.128216 6.670384 8.279229 3.678955 6.601550 4.451261 1.805518 1.805462 0.000000 C15H18N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:19,5,6,7,18,16,8,9,15,13,12,17,14,11,10,4,3,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1ONNCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s1s3;s4s10;;s11s12;s4s12;s12;s14;s2s15;s16s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8835734 0.1618998 0.1399407 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= 11325 NPrTT= 57744 LenC2= 9692 LenP2D= 31146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.75D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.932053269392 -841.034060463820 -0.102007194427 -841.103266235861 -0.069205772041 -840.520815129472 0.582451106388 -841.220103770934 -0.699288641462 -841.260676354966 -0.040572584032 -841.266560339173 -0.005883984207 -841.267077378122 -0.000517038949 -841.267135189390 -0.000057811268 -841.267138540979 -0.000003351589 -841.267276982163 -0.000138441183 -841.267276431549 0.000000550614 -841.267277362775 -0.000000931226 -841.267277412573 -0.000000049798 -841.267277474278 -0.000000061705 -841.267277476377 -0.000000002100 -841.267277476404 -0.000000000026 -841.267277476434 -0.000000000030 -841.267277476 18 8.371201969013e+02 -4.691327319720e+03 1.647240032056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859116. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 7.16D+02 1.90D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.17D+02 2.88D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 8.49D-01 9.03D-02. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 4.09D-04 2.15D-03. 70 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 4.86D-08 2.25D-05. 8 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 4.22D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.32D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 524 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.122 4.501 185.837 -3.053 1.556 102.591 524.704 16.528 385.382 -11.787 9.207 168.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2499.100S 2017-11-19T20:02:17.000+01:00 -18.78474 -18.72526 -14.03612 -14.03041 -10.00023 -9.95618 -9.94606 -9.94376 -9.93801 -9.93596 -9.92710 -9.90856 -9.90820 -9.90552 -9.90277 -9.90099 -9.90072 -9.90068 -9.90064 -0.95962 -0.94121 -0.89433 -0.85589 -0.76409 -0.73048 -0.71335 -0.69620 -0.68016 -0.66078 -0.63869 -0.61874 -0.58057 -0.56423 -0.54576 -0.53283 -0.52732 -0.49752 -0.48497 -0.46545 -0.45152 -0.42641 -0.41894 -0.40959 -0.40697 -0.40243 -0.39844 -0.39398 -0.38473 -0.37812 -0.37632 -0.36694 -0.36120 -0.35084 -0.35060 -0.33628 -0.33184 -0.31601 -0.31227 -0.30731 -0.29762 -0.29056 -0.28648 -0.27651 -0.25226 -0.24848 -0.20641 -0.19866 -0.18717 -0.17508 -0.06710 -0.01533 0.00043 0.04878 0.05226 0.07153 0.08418 0.08641 0.09141 0.09264 0.09675 0.10519 0.11077 0.11167 0.11879 0.13247 0.14219 0.14431 0.14723 0.15266 0.15986 0.16259 0.16911 0.17121 0.17392 0.17822 0.18602 0.19022 0.19490 0.19789 0.20256 0.20756 0.21952 0.22550 0.23381 0.23561 0.23908 0.25077 0.25906 0.27354 0.27621 0.27933 0.28906 0.29391 0.29672 0.30072 0.30582 0.31210 0.31524 0.31830 0.33210 0.34473 0.34683 0.35317 0.35658 0.36190 0.38193 0.38743 0.38926 0.39152 0.39634 0.40339 0.40857 0.41275 0.41559 0.42717 0.43311 0.43639 0.44396 0.44743 0.45778 0.47145 0.48441 0.48909 0.49174 0.51227 0.51600 0.52353 0.54368 0.55047 0.56568 0.58596 0.58818 0.60656 0.63165 0.65374 0.68141 0.69569 0.70679 0.72758 0.73076 0.74528 0.76627 0.78549 0.79419 0.79997 0.82238 0.84758 0.85893 0.86953 0.87338 0.90727 0.91828 0.93058 0.94624 0.95498 0.97348 0.98389 1.00415 1.01543 1.02871 1.03303 1.04841 1.05174 1.06915 1.08243 1.08706 1.09340 1.11233 1.12805 1.14330 1.14631 1.16966 1.18060 1.19305 1.20157 1.22470 1.23691 1.25972 1.31448 1.32989 1.36816 1.44718 1.45884 1.48280 1.52172 1.70993 1.80379 22.28474 22.45741 22.47522 22.51753 22.53508 22.57311 22.58342 22.59682 22.61927 22.64795 22.65719 22.66181 22.71349 22.74724 22.80081 31.50604 31.53302 41.56804 41.57498 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 O O N 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 -0.323270 -0.270771 -0.112083 -0.464102 -0.406038 -0.376809 -0.374936 -0.394403 -0.410905 0.109261 0.250240 0.306829 -0.465217 0.193734 -0.574848 -0.326138 0.314875 -0.339328 -0.536338 0.223183 0.192532 0.204232 0.214636 0.211528 0.202408 0.208132 0.271226 0.244453 0.217002 0.252943 0.338423 0.251292 0.239205 0.249533 0.217902 0.218587 0.243027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.323270 -0.270771 -0.112083 -0.125679 0.009677 0.042059 0.039001 0.084955 0.050550 0.109261 0.250240 0.306829 -0.212274 0.193734 -0.323555 -0.086933 0.314875 -0.089795 0.143179 0.00000 -6.79210019e-01 1.59579651e+00 3.38863497e-01 3.08121538e+02 4.50112506e+00 1.85837415e+02 -3.05269424e+00 1.55570834e+00 1.02590825e+02 -10.3442 -5.3735 -0.0004 0.0004 0.0005 4.0525 27.3856 33.8722 56.5324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3673 33.8390 56.5229 76.7294 105.0308 116.9869 159.6162 186.6721 216.2952 232.0797 248.0067 255.6524 288.8209 321.5475 364.9256 376.6368 380.2623 415.7403 428.9562 438.1117 462.9526 501.2010 515.1049 567.8686 597.2915 608.2674 623.4163 655.0715 658.2755 724.4390 736.0401 749.1139 793.6431 797.5608 805.0491 806.4248 823.7516 846.2874 852.4867 872.2691 904.0964 930.5451 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