Gaussian 09 GINC-KIMIK2019 CBGUSER 000219404 EM64L-G09RevD.01 28-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 164.11979999999994 0 1 AuxInfo=1/0/N:12,13,10,11,7,6,9,5,8,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,11.2/rA:33ONN2CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s3s4;s7s8;s2;s2;s10;s11;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4778.inp" -scrdir="/scratch/" chk=000219404.chk nprocshared=4 mem=7GB #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 000219404 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 16 14 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 33 4 10 11 8 5 8 14 6 15 16 7 17 18 9 19 20 9 21 22 12 23 24 13 25 26 27 28 29 30 31 32 1.3982 1.0114 1.507 1.504 1.4934 1.3012 1.5477 1.535 1.1243 1.5343 1.1059 1.1086 1.5348 1.1095 1.105 1.5352 1.1059 1.1073 1.5036 1.1132 1.1087 1.5298 1.1118 1.1128 1.5316 1.1142 1.113 1.0983 1.0954 1.095 1.0949 1.0964 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 10 1 2 2 2 5 5 8 4 4 4 6 6 15 5 5 5 7 7 17 6 6 6 9 9 19 3 3 4 7 7 7 8 8 21 2 2 2 12 12 23 2 2 2 13 13 25 10 10 10 27 27 28 11 11 11 30 30 31 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 10 11 11 8 5 8 14 8 14 14 6 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 4 9 9 8 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 102.2934 111.3186 112.9527 111.5591 113.888 112.6873 108.3425 111.081 106.6001 108.292 109.7201 112.4258 110.3343 108.1614 110.0138 109.7855 105.8937 111.2367 109.3613 109.9922 109.3858 110.1507 106.5988 110.8388 110.1368 110.1626 109.7013 109.7123 106.1818 115.9315 127.4755 116.5654 110.0967 110.1044 110.6196 108.3131 110.9808 106.6421 110.0117 112.5578 108.9815 110.1969 108.6374 106.3149 116.4347 106.9822 107.72 109.5842 109.8746 105.6801 110.9254 112.108 110.802 107.2005 107.7934 107.8204 112.1135 111.6588 110.9184 107.3191 107.3409 107.2375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 1 1 2 2 2 8 8 8 14 14 14 2 2 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 3 3 3 4 4 4 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 5 8 14 5 8 14 12 23 24 12 23 24 13 25 26 13 25 26 4 9 6 15 16 6 15 16 6 15 16 3 9 3 9 3 9 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -179.0916 178.2887 -64.0124 56.5709 51.8729 169.5718 -69.8449 162.2147 -74.476 43.2059 -70.607 52.7023 170.3842 60.9122 -176.1844 -62.9656 -65.3754 57.528 170.7468 178.322 0.3127 64.2016 -59.0143 -174.4143 -54.5198 -177.7357 66.8643 -172.5141 64.2699 -51.13 115.2315 -66.5347 -123.2444 54.9894 -6.1941 172.0397 57.9227 -63.0087 -179.7557 -178.6822 60.3864 -56.3606 -62.5291 176.5395 59.7925 -55.6537 -177.2391 65.9628 65.2633 -56.3221 -173.1201 -177.8836 60.531 -56.267 53.0741 -66.2807 176.1011 174.9149 55.5601 -62.058 -68.8064 171.8388 54.2206 122.525 -117.0346 -0.2901 -55.4734 64.9669 -178.2886 -49.1187 70.6863 -168.8043 -173.7986 -53.9936 66.5159 70.1005 -170.0945 -49.585 -62.8952 57.5756 177.1223 175.5656 -63.9636 55.583 59.8669 -179.6623 -60.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6723 LenP2D= 22778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.62D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00347 0.00378 0.00482 0.00532 0.00574 0.00654 0.00878 0.01250 0.01351 0.01840 0.02396 0.02642 0.03068 0.03722 0.03976 0.04034 0.04270 0.04712 0.04843 0.04930 0.05320 0.05349 0.05381 0.05459 0.05503 0.05593 0.05677 0.05817 0.06073 0.06749 0.07165 0.08040 0.08104 0.08217 0.08432 0.08905 0.09487 0.09812 0.10280 0.12087 0.12957 0.13251 0.13749 0.15038 0.15533 0.15874 0.15997 0.16002 0.16011 0.16035 0.16215 0.17671 0.19646 0.21017 0.22125 0.23026 0.23759 0.25794 0.26430 0.27063 0.27745 0.28497 0.28952 0.29257 0.29697 0.30477 0.31167 0.31284 0.32125 0.32224 0.32274 0.32407 0.32439 0.32635 0.32693 0.32750 0.32931 0.33002 0.33060 0.33157 0.33515 0.33870 0.34110 0.34144 0.34217 0.34260 0.34427 0.36824 0.37219 0.45745 0.46494 0.69358 RFO step: Lambda=-1.21742004D-07. 1 2 3 0.00105422 0.00000131 0.00000000 0.00000113 0.00000007 0.00000007 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 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 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 2.80378 1.87326 2.83301 2.81606 2.80860 2.48346 2.94377 2.89327 2.11090 2.92301 2.08908 2.09434 2.92421 2.09216 2.09258 2.94419 2.09134 2.09471 2.85702 2.09235 2.08178 2.91019 2.11474 2.08778 2.93733 2.08786 2.08797 2.08818 2.08803 2.08917 2.08897 2.08843 2.09006 1.76754 1.94741 2.00629 1.98669 1.94193 1.96838 1.91321 1.94918 1.85067 1.89908 1.87870 1.95628 1.93138 1.86775 1.93890 1.90815 1.85718 1.93851 1.90991 1.91670 1.90495 1.91881 1.87376 1.94582 1.92716 1.91269 1.90642 1.90123 1.86872 2.01623 2.22943 2.03489 1.91381 1.89501 1.94050 1.88101 1.93025 1.90190 1.98215 1.95346 1.86954 1.91200 1.89428 1.84596 2.03647 1.87343 1.89290 1.90302 1.90670 1.84139 1.92536 1.96755 1.91542 1.88959 1.89104 1.87265 1.94934 1.94960 1.91945 1.88283 1.88022 1.87960 3.13761 -3.13292 -1.07537 1.00515 0.85439 2.91194 -1.29073 2.93555 -1.17140 0.84436 -1.04183 1.13441 -3.13302 1.09691 -3.04587 -1.06420 -1.18006 0.96034 2.94202 3.08105 0.02051 1.10303 -1.07189 -3.08839 -0.99092 3.11735 1.10085 -3.00733 1.10094 -0.91556 2.09145 -1.12180 -2.06216 1.00777 -0.03194 3.03799 1.01181 -1.09251 3.13804 -3.10063 1.07823 -0.97440 -1.05619 3.12267 1.07004 -0.94008 -3.06269 1.16614 1.16718 -0.95544 -3.00979 -3.06507 1.09550 -0.95886 0.89621 -1.15481 3.03624 3.03081 0.97979 -1.11235 -1.21670 3.01547 0.92333 2.08179 -2.14164 -0.06431 -0.97801 1.08175 -3.12411 -0.89266 1.22203 -2.97500 -3.09106 -0.97637 1.10978 1.18442 -2.98408 -0.89792 -1.06132 1.04920 3.13523 3.09691 -1.07576 1.01027 1.09270 -3.07996 -0.99393 -0.00006 0.00003 0.00006 0.00001 0.00001 0.00012 0.00000 -0.00011 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 0.00001 0.00000 0.00001 0.00007 0.00000 -0.00007 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00013 -0.00003 0.00000 0.00019 -0.00008 0.00005 -0.00005 0.00002 0.00002 0.00005 -0.00006 0.00000 0.00005 0.00002 -0.00004 0.00004 -0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00008 0.00003 -0.00002 0.00000 -0.00007 0.00001 0.00005 -0.00006 -0.00001 0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00008 -0.00005 0.00008 0.00005 -0.00001 -0.00008 -0.00001 -0.00003 0.00003 0.00004 -0.00001 -0.00008 0.00006 -0.00002 -0.00001 -0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00010 0.00010 0.00016 -0.00001 -0.00001 0.00006 -0.00037 -0.00035 -0.00028 -0.00028 -0.00026 -0.00020 -0.00049 -0.00049 -0.00039 -0.00065 -0.00066 -0.00056 0.00004 0.00001 -0.00005 -0.00003 -0.00011 -0.00008 -0.00006 -0.00013 -0.00015 -0.00013 -0.00021 -0.00003 -0.00001 -0.00009 -0.00007 -0.00003 -0.00001 0.00014 0.00014 0.00006 0.00011 0.00011 0.00003 0.00014 0.00014 0.00006 -0.00007 0.00001 -0.00003 -0.00009 -0.00001 -0.00005 0.00000 0.00008 0.00004 -0.00012 -0.00008 -0.00016 -0.00017 -0.00013 -0.00021 -0.00014 -0.00011 -0.00019 0.00021 0.00019 0.00025 0.00019 0.00016 0.00022 -0.00016 -0.00014 -0.00018 -0.00023 -0.00021 -0.00025 -0.00018 -0.00016 -0.00020 -0.00009 -0.00006 -0.00008 -0.00010 -0.00008 -0.00009 -0.00012 -0.00009 -0.00011 -0.00033 -0.00001 0.00015 0.00016 0.00007 0.00010 -0.00009 -0.00031 0.00002 0.00003 -0.00007 0.00003 0.00009 -0.00003 0.00000 0.00008 -0.00003 -0.00001 0.00010 0.00004 -0.00006 0.00004 0.00006 0.00003 0.00002 -0.00005 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00007 0.00013 -0.00035 0.00003 0.00010 -0.00020 -0.00001 -0.00006 -0.00004 -0.00013 0.00025 -0.00001 -0.00011 0.00001 0.00014 0.00006 -0.00017 0.00009 -0.00007 0.00000 -0.00005 -0.00001 -0.00004 0.00017 0.00002 0.00001 -0.00008 -0.00009 0.00000 0.00015 0.00007 -0.00004 0.00000 -0.00013 -0.00013 0.00009 -0.00016 -0.00004 0.00036 0.00023 -0.00014 -0.00019 0.00004 -0.00002 0.00007 -0.00003 -0.00001 -0.00004 0.00009 -0.00009 0.00009 0.00010 0.00004 -0.00018 0.00020 -0.00006 -0.00010 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00038 0.00042 0.00021 0.00012 0.00058 0.00037 0.00028 0.00213 0.00225 0.00214 0.00194 0.00206 0.00195 -0.00052 -0.00043 -0.00034 -0.00013 -0.00005 0.00004 0.00060 0.00020 -0.00062 -0.00062 -0.00081 -0.00045 -0.00045 -0.00064 -0.00049 -0.00049 -0.00069 0.00026 0.00060 0.00013 0.00048 0.00035 0.00070 0.00021 0.00026 0.00008 0.00019 0.00024 0.00006 0.00022 0.00028 0.00009 0.00004 0.00014 0.00000 -0.00001 0.00009 -0.00005 0.00018 0.00028 0.00014 -0.00013 0.00021 -0.00021 -0.00017 0.00017 -0.00025 -0.00005 0.00029 -0.00012 0.00023 -0.00009 0.00023 -0.00017 -0.00049 -0.00017 0.00166 0.00201 0.00178 0.00164 0.00199 0.00176 0.00155 0.00191 0.00168 0.00010 0.00010 0.00013 0.00006 0.00006 0.00009 -0.00004 -0.00004 -0.00002 -0.00025 0.00001 0.00017 0.00017 0.00008 0.00018 -0.00009 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0.00023 0.00059 0.00004 0.00041 0.00032 0.00069 0.00035 0.00040 0.00014 0.00029 0.00035 0.00008 0.00036 0.00042 0.00015 -0.00003 0.00015 -0.00003 -0.00009 0.00009 -0.00010 0.00018 0.00036 0.00017 -0.00025 0.00013 -0.00037 -0.00034 0.00003 -0.00046 -0.00019 0.00019 -0.00031 0.00044 0.00009 0.00047 0.00002 -0.00033 0.00005 0.00150 0.00187 0.00159 0.00141 0.00178 0.00151 0.00138 0.00175 0.00148 0.00002 0.00004 0.00005 -0.00004 -0.00002 0.00000 -0.00016 -0.00014 -0.00013 2.80353 1.87327 2.83318 2.81623 2.80868 2.48363 2.94368 2.89289 2.11092 2.92303 2.08900 2.09438 2.92429 2.09212 2.09257 2.94428 2.09130 2.09471 2.85714 2.09241 2.08169 2.91022 2.11481 2.08782 2.93737 2.08781 2.08794 2.08820 2.08801 2.08915 2.08896 2.08843 2.09013 1.76767 1.94719 2.00630 1.98679 1.94191 1.96829 1.91320 1.94909 1.85056 1.89936 1.87873 1.95610 1.93139 1.86794 1.93898 1.90793 1.85731 1.93840 1.90990 1.91664 1.90496 1.91874 1.87401 1.94587 1.92715 1.91261 1.90626 1.90125 1.86892 2.01624 2.22939 2.03496 1.91368 1.89486 1.94058 1.88083 1.93018 1.90234 1.98234 1.95340 1.86940 1.91202 1.89419 1.84602 2.03641 1.87346 1.89291 1.90310 1.90653 1.84154 1.92544 1.96758 1.91521 1.88982 1.89102 1.87253 1.94934 1.94962 1.91939 1.88284 1.88023 1.87963 3.13724 -3.13241 -1.07506 1.00543 0.85496 2.91230 -1.29039 2.93731 -1.16950 0.84621 -1.04017 1.13621 -3.13127 1.09591 -3.04679 -1.06493 -1.18085 0.95964 2.94150 3.08168 0.02072 1.10236 -1.07254 -3.08931 -0.99145 3.11684 1.10007 -3.00798 1.10031 -0.91646 2.09168 -1.12121 -2.06212 1.00818 -0.03162 3.03868 1.01216 -1.09211 3.13818 -3.10034 1.07858 -0.97432 -1.05583 3.12309 1.07019 -0.94010 -3.06254 1.16611 1.16708 -0.95535 -3.00989 -3.06490 1.09586 -0.95869 0.89596 -1.15468 3.03587 3.03047 0.97982 -1.11281 -1.21689 3.01565 0.92302 2.08223 -2.14155 -0.06384 -0.97799 1.08141 -3.12406 -0.89116 1.22390 -2.97341 -3.08964 -0.97459 1.11130 1.18580 -2.98233 -0.89645 -1.06130 1.04924 3.13528 3.09687 -1.07577 1.01026 1.09254 -3.08010 -0.99406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000018 0.005705 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.329097e-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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 33 4 10 11 8 5 8 14 6 15 16 7 17 18 9 19 20 9 21 22 12 23 24 13 25 26 27 28 29 30 31 32 1.4837 0.9913 1.4992 1.4902 1.4862 1.3142 1.5578 1.5311 1.117 1.5468 1.1055 1.1083 1.5474 1.1071 1.1073 1.558 1.1067 1.1085 1.5119 1.1072 1.1016 1.54 1.1191 1.1048 1.5544 1.1048 1.1049 1.105 1.1049 1.1055 1.1054 1.1052 1.106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 4 4 10 1 2 2 2 5 5 8 4 4 4 6 6 15 5 5 5 7 7 17 6 6 6 9 9 19 3 3 4 7 7 7 8 8 21 2 2 2 12 12 23 2 2 2 13 13 25 10 10 10 27 27 28 11 11 11 30 30 31 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 10 11 11 8 5 8 14 8 14 14 6 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 4 9 9 8 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 101.2727 111.5781 114.952 113.8289 111.2643 112.7798 109.6188 111.6801 106.0358 108.8092 107.6414 112.0866 110.6596 107.0139 111.0907 109.3289 106.4084 111.0684 109.4298 109.8189 109.1454 109.9397 107.3584 111.4873 110.4184 109.5888 109.2301 108.9326 107.07 115.5217 127.7372 116.5908 109.6532 108.5759 111.1827 107.7738 110.595 108.971 113.569 111.9252 107.1167 109.5493 108.5345 105.7656 116.6812 107.3399 108.4553 109.0352 109.246 105.504 110.3151 112.7324 109.7452 108.2656 108.3484 107.2947 111.6889 111.7038 109.9766 107.8784 107.7288 107.6932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 1 1 2 2 2 8 8 8 14 14 14 2 2 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 3 3 3 4 4 4 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 5 8 14 5 8 14 12 23 24 12 23 24 13 25 26 13 25 26 4 9 6 15 16 6 15 16 6 15 16 3 9 3 9 3 9 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 179.7719 -179.5032 -61.6141 57.5908 48.9527 166.8419 -73.9533 168.1945 -67.116 48.378 -59.6925 64.997 -179.509 62.8483 -174.5156 -60.974 -67.6125 55.0237 168.5652 176.5312 1.1752 63.1989 -61.4147 -176.9518 -56.7753 178.6111 63.074 -172.3073 63.0791 -52.4579 119.8315 -64.2746 -118.1532 57.7408 -1.8302 174.0638 57.9726 -62.5963 179.7964 -177.653 61.7781 -55.8292 -60.5153 178.9158 61.3085 -53.8625 -175.4793 66.8146 66.8744 -54.7425 -172.4485 -175.6157 62.7674 -54.9386 51.3491 -66.1658 173.9635 173.6526 56.1377 -63.733 -69.7116 172.7735 52.9028 119.2778 -122.7072 -3.6848 -56.0356 61.9794 -178.9982 -51.1456 70.017 -170.4551 -177.1045 -55.942 63.5859 67.8622 -170.9752 -51.4473 -60.809 60.115 179.6355 177.4396 -61.6364 57.8841 62.6073 -176.4687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:12,13,10,11,7,6,9,5,8,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,11.2/rA:33ONN2CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s3s4;s7s8;s2;s2;s10;s11;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.535265 0.000000 1.398213 3.389760 0.000000 3.676038 1.507047 2.407571 0.000000 4.553441 2.542778 3.457643 1.547674 0.000000 4.866960 3.097657 4.097204 2.561455 1.534282 0.000000 3.916644 3.692144 3.565693 3.017479 2.532868 1.534766 0.000000 2.263119 2.466474 1.301224 1.535023 2.471644 2.892448 2.490776 0.000000 2.783588 3.084577 2.516933 2.584897 2.956391 2.527560 1.535163 1.503638 0.000000 4.451849 1.504040 3.422968 2.486249 3.876646 4.479790 4.762692 2.955159 3.735832 0.000000 5.954186 1.493371 4.722603 2.501334 2.953272 3.590619 4.633151 3.817416 4.384792 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4.332883 5.408943 5.778127 6.302580 5.033539 5.460268 2.215311 2.857864 1.104939 3.442833 4.620445 5.417128 6.354903 5.094860 6.712868 6.775579 7.201907 4.705025 6.234365 2.535606 3.101349 2.165372 3.808896 1.790900 0.000000 5.957785 3.471076 5.217563 4.624757 5.970800 6.302951 6.410388 4.811451 5.215546 2.178117 4.081256 1.105540 4.707224 4.880626 6.271099 6.774992 5.765649 7.356855 6.870338 7.243800 4.477384 5.718016 2.540333 2.439299 3.665967 5.040743 1.792322 1.780284 0.000000 6.392265 2.899370 4.923717 2.908341 3.178204 4.451478 5.563450 4.402623 5.439953 3.625551 2.215414 4.607046 1.105433 2.496375 2.536439 3.721785 4.432780 4.993158 6.460133 5.976453 5.459850 6.426728 3.278437 4.423505 3.112373 2.563729 5.192501 4.379450 5.426126 0.000000 6.747576 2.894510 5.337749 3.568583 4.377781 5.436652 6.368317 4.875289 5.879932 2.931770 2.215388 3.495682 1.105150 3.232124 3.968008 5.083216 5.149067 6.173638 7.178723 6.962532 5.628241 6.810201 2.371554 3.925848 2.554298 3.113974 4.306608 3.035611 4.163475 1.787019 0.000000 7.767919 3.516056 6.347038 4.149150 4.343575 5.236559 6.493208 5.636089 6.412340 4.148636 2.194077 4.558407 1.106013 4.040982 3.566049 5.122953 4.858580 5.708948 7.204968 7.107461 6.153588 7.460992 3.930812 5.172116 2.504567 2.501893 5.073436 3.943141 5.436945 1.786016 1.785382 0.000000 0.991285 5.293439 1.938816 4.345368 5.225077 5.719222 4.823072 3.076742 3.753990 5.088946 6.678417 6.324987 7.145478 4.289767 6.186179 4.902612 6.305109 6.542460 5.588682 4.569869 4.495061 3.308357 5.227423 4.168344 7.365124 7.070857 6.532817 7.251798 6.392693 6.771586 7.095668 8.234340 0.000000 0.9746523 0.5819438 0.4683427 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6713 LenP2D= 22696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.62D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -576.645946137385 -576.755537670429 -0.109591533044 -576.903987314958 -0.148449644529 -576.897462539131 0.006524775827 -576.941060935107 -0.043598395976 -576.942657224537 -0.001596289429 -576.942757835553 -0.000100611017 -576.942771001799 -0.000013166246 -576.942829800636 -0.000058798837 -576.942829737948 0.000000062689 -576.942830258264 -0.000000520316 -576.942830282393 -0.000000024130 -576.942830318205 -0.000000035812 -576.942830319894 -0.000000001689 -576.942830319954 -0.000000000060 -576.942830319984 -0.000000000030 -576.942830320 16 5.742529411761e+02 -3.115367981504e+03 1.078296940426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38712514e-01 1.57719904e-01 1.68763477e-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 8 7 7 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 -0.035379493 -0.032076169 0.001246616 0.000299056 -0.004361743 0.008832890 0.029848983 0.009852148 0.023230756 -0.001698277 -0.005335170 0.001288761 0.003914722 0.004485017 0.004263725 0.002039080 0.005966685 -0.003924117 -0.003626738 0.006753728 -0.004544982 0.010586769 0.008958154 -0.001515795 -0.005435002 -0.011973850 -0.009204118 -0.008466620 0.003346361 -0.006663449 -0.002011744 0.005113667 -0.014609777 0.001656978 -0.001695108 -0.001929448 0.002268592 -0.001129720 0.003926946 -0.004248919 -0.001287303 -0.004854156 -0.000205077 -0.000001339 0.001357180 -0.000480129 -0.001602035 -0.000595375 -0.000982136 -0.000923208 0.000565477 -0.000664820 0.001603004 0.000789992 -0.000065440 -0.000141203 -0.001186248 0.000180593 -0.000422021 0.001695152 -0.000610129 0.002803807 0.003300333 0.002305676 0.000842956 0.002491736 0.000140500 -0.000636072 0.002340524 0.003327786 0.006070757 0.000718703 -0.003338367 0.001832012 0.004080629 0.002992174 -0.004455551 -0.000150810 -0.003936675 0.001627603 -0.001886610 0.006223197 0.001369647 -0.000002922 0.002070781 -0.007038634 -0.000164560 -0.004451606 0.001946872 0.004904974 0.002454013 -0.004931151 0.000960317 0.005122173 0.004581780 -0.000759608 0.000170097 0.010856078 -0.014002736 0.035379493 0.007616896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.949793465682 -576.949810239942 -0.000016774259 -576.949810125643 0.000000114298 -576.949810277038 -0.000000151395 -576.949810287808 -0.000000010770 -576.949810289121 -0.000000001313 -576.949810289351 -0.000000000230 -576.949810289356 -0.000000000004 -576.949810289373 -0.000000000018 -576.949810289 9 5.739649482148e+02 -3.103772544516e+03 1.072648418128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 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 -18.784404 -14.035836 -13.981883 -9.931690 -9.928622 -9.913514 -9.909511 -9.893678 -9.892066 -9.889901 -9.887769 -9.881206 -9.879739 -0.959790 -0.835129 -0.788726 -0.727166 -0.680193 -0.674136 -0.648709 -0.617342 -0.571948 -0.547756 -0.519833 -0.509530 -0.464088 -0.444513 -0.426615 -0.417175 -0.412406 -0.385679 -0.379805 -0.372226 -0.366113 -0.357233 -0.354011 -0.339910 -0.337630 -0.330936 -0.319555 -0.317991 -0.307417 -0.300919 -0.293571 -0.288005 -0.277611 -0.275451 -0.268923 -0.217045 -0.203804 -0.156343 -0.032123 0.026444 0.076027 0.080950 0.088962 0.094621 0.100175 0.107270 0.121756 0.125160 0.127862 0.136509 0.143301 0.149289 0.153113 0.159250 0.163892 0.167398 0.171248 0.177670 0.186832 0.188707 0.192440 0.196458 0.203666 0.207055 0.214556 0.220770 0.223735 0.238702 0.238817 0.253853 0.263111 0.268626 0.271904 0.283979 0.302104 0.313728 0.322584 0.336335 0.338690 0.344758 0.360192 0.363981 0.373259 0.390872 0.403495 0.411941 0.420876 0.428060 0.438644 0.456421 0.475815 0.478839 0.483385 0.501474 0.514360 0.525079 0.533361 0.556201 0.569066 0.592524 0.599295 0.616016 0.651733 0.693044 0.697411 0.719061 0.750502 0.773806 0.779858 0.841219 0.869564 0.875089 0.899806 0.917149 0.936568 0.952627 0.985856 0.997662 1.012121 1.034763 1.059032 1.063379 1.073134 1.085684 1.103543 1.111221 1.121883 1.144964 1.157395 1.164407 1.178614 1.191397 1.202604 1.218320 1.249102 1.266991 1.285674 1.316133 1.378206 1.427755 1.447641 1.484192 1.586364 1.629847 22.452672 22.530493 22.572249 22.599793 22.631688 22.649526 22.654071 22.664282 22.684760 22.694744 31.509087 31.556029 41.454247 29.118759 22.047683 22.049580 15.953266 15.958468 15.958779 15.958654 15.957095 15.958622 15.956201 15.958232 15.957353 15.956998 2.478825 1.694381 2.054922 1.498436 1.392617 1.442681 1.483569 1.589242 1.342788 1.433187 1.418575 1.480892 1.394697 1.360453 1.128125 1.179544 1.175686 1.378815 1.104818 1.203119 1.108526 1.446899 1.131878 1.215088 1.336573 1.232111 1.262730 1.399419 1.234216 1.299621 1.182539 1.229625 1.399790 1.237034 1.371230 2.080953 2.073965 1.715218 1.934513 2.631759 1.098291 1.794235 1.040954 1.196878 1.107393 1.091489 1.212224 1.066608 1.471632 0.996361 1.269716 1.111739 1.365332 1.262240 0.996027 0.999426 1.112643 1.063267 1.246749 1.376719 1.472216 1.330532 1.353138 1.317724 1.338644 1.272488 1.270805 1.208815 1.487922 1.559977 1.435668 1.287159 1.288427 1.371048 1.419263 1.587473 1.632305 1.606134 1.741172 1.550701 1.501627 1.826362 1.966297 2.362554 1.914239 2.294540 2.247487 2.217953 2.471800 2.201372 2.144202 2.113171 2.470087 2.193920 2.200018 2.120772 2.139721 2.112145 2.273989 2.266734 2.057355 2.261800 2.027990 2.265632 2.349594 1.844127 2.026875 2.203351 2.320239 2.605860 3.105054 2.992328 2.829827 2.801706 2.970088 2.945116 2.913478 2.855501 2.951520 2.973712 2.807739 2.884041 2.748640 2.609222 2.671738 2.632362 2.689808 2.763387 2.679959 2.685211 2.667627 2.841552 2.755617 2.723424 2.785415 2.899327 2.822035 2.913314 2.811102 3.048135 2.984562 3.869914 4.188265 4.321913 57.418767 57.410355 57.407827 57.414970 57.405162 57.382534 57.383800 57.373100 57.385386 57.391943 80.063254 80.071510 105.852506 5.739649482148D+02 PT1913.200S 2017-11-28T02:25:40.000+01:00 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 O N N 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 -0.423157 -0.147283 -0.057620 -0.076736 -0.488653 -0.393361 -0.393665 0.086705 -0.520032 -0.319694 -0.373458 -0.715669 -0.709650 0.220824 0.212285 0.219776 0.212625 0.203676 0.206842 0.207231 0.236166 0.246705 0.186961 0.244402 0.212716 0.219724 0.230202 0.212617 0.214088 0.228357 0.224322 0.221254 0.371503 0.00000 -9.91351 -9.90951 -9.89368 -9.89207 -9.88990 -9.88777 -9.88121 -9.87974 -0.95979 -0.83513 -0.78873 -0.72717 -0.68019 -0.67414 -0.64871 -0.61734 -0.57195 -0.54776 -0.51983 -0.50953 -0.46409 -0.44451 -0.42662 -0.41718 -0.41241 -0.38568 -0.37981 -0.37223 -0.36611 -0.35723 -0.35401 -0.33991 -0.33763 -0.33094 -0.31955 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85925 0.96328 0.93859 1.04992 1.14835 1.17478 0.36838 0.39138 0.41871 1.15940 0.83091 0.82544 0.77976 0.93629 0.91400 1.15676 0.14489 0.05819 0.33839 1.16028 0.82970 0.93152 0.81732 0.78021 0.90987 1.05421 0.10577 0.20001 0.28479 1.17437 0.81402 0.72825 0.62812 0.81967 0.88676 0.88254 0.01640 0.04398 0.09401 1.17429 0.81416 0.72115 0.66598 0.91448 0.85591 0.88836 0.21160 0.08490 0.15106 1.17429 0.81427 0.72279 0.62956 0.88356 0.89602 0.87788 0.11156 0.16935 0.11193 1.17432 0.81426 0.72456 0.62736 0.88527 0.84027 0.92125 0.15455 0.05634 0.19925 1.17448 0.81382 0.77072 0.39633 0.85602 0.81299 0.86018 0.03967 0.09141 0.07339 1.17422 0.81419 0.72157 0.66790 0.93431 0.87842 0.87690 0.17682 0.10249 0.15897 1.17433 0.81422 0.73115 0.62058 0.92649 0.79843 0.90383 0.14337 0.07333 0.12692 1.17433 0.81423 0.73186 0.63278 0.84560 0.88684 0.89714 0.10798 0.14756 0.14238 1.17424 0.81434 0.72463 0.68941 0.90360 0.91694 0.88702 0.19808 0.23240 0.17582 1.17425 0.81440 0.72483 0.68026 0.90260 0.91783 0.88580 0.20639 0.23601 0.15671 0.51289 0.26123 0.51622 0.26845 0.51231 0.26835 0.51240 0.27543 0.51459 0.28252 0.51499 0.27842 0.51355 0.27823 0.50675 0.26006 0.50982 0.23627 0.51293 0.30390 0.51744 0.24152 0.51786 0.25976 0.51900 0.25885 0.50849 0.26644 0.51304 0.27381 0.50962 0.27495 0.51207 0.26470 0.51139 0.26458 0.50901 0.27500 0.48718 0.15076 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 O N N 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 -0.445165 -0.144036 -0.073668 -0.088125 -0.481900 -0.391194 -0.397421 0.111002 -0.505793 -0.312656 -0.380710 -0.716482 -0.699067 0.225879 0.215327 0.219348 0.212172 0.202891 0.206583 0.208215 0.233190 0.253911 0.183170 0.241040 0.222382 0.222141 0.225073 0.213154 0.215430 0.223230 0.224030 0.215987 0.362059 0.00000 3.60598590e-01 2.89957328e-01 5.24004169e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9166 0.7370 0.1332 1.1836 -78.9063 -76.9910 -81.5537 0.6607 -1.2771 -0.8203 0.2440 2.1593 -2.4033 0.6607 -1.2771 -0.8203 -11.7924 -19.0658 -2.5166 -16.4328 -7.2163 7.2593 -12.7829 -4.0049 9.0185 10.5846 -1982.7576 -1019.6856 -546.4962 27.9179 -33.8230 39.5423 -54.3024 3.7874 -28.9151 -456.0192 -409.6428 -259.0166 -48.7731 -38.1452 11.1476 0 -576.9498103 3.298E-9 4.127E-5 0.1814058,1.6054146,-1.7868204,0.4912101,-0.9494733,-0.6098934 C01 [X(C10H20N2O1)] 0.3605986 0.2899573 0.0524004 @ 0.000071116 0.000038050 0.000007593 0.000008292 0.000021629 -0.000035430 -0.000099492 -0.000100886 0.000051866 -0.000125015 -0.000064849 0.000024731 0.000043938 -0.000001049 0.000026629 0.000032162 0.000044753 -0.000046044 -0.000033645 0.000026677 0.000003542 0.000154981 0.000188266 -0.000011891 -0.000085907 -0.000087430 -0.000087783 0.000011059 -0.000005599 0.000005382 0.000004092 0.000019649 -0.000069953 0.000025034 0.000027894 -0.000038509 -0.000009917 -0.000011414 0.000040004 0.000012717 -0.000017439 -0.000000937 -0.000026181 -0.000020108 -0.000010311 -0.000030119 0.000016672 -0.000015899 -0.000007897 -0.000025354 0.000012528 -0.000018198 -0.000015256 0.000009999 0.000020503 -0.000023422 -0.000004364 0.000015136 -0.000005690 0.000004478 0.000038311 0.000020115 0.000002519 0.000012793 0.000014117 0.000041912 0.000008986 0.000006368 0.000022307 -0.000014596 -0.000009332 -0.000006716 0.000000073 -0.000010894 0.000014001 0.000004179 -0.000005765 0.000012050 -0.000001035 -0.000008758 0.000008585 -0.000000963 -0.000026649 0.000014643 -0.000002723 0.000007653 0.000017019 0.000003526 0.000005951 -0.000008855 -0.000007188 0.000011990 0.000001091 0.000007287 0.000018351 -0.000005071 -0.000011310 -0.000028240 0.000020885 164.11979999999994 AuxInfo=1/0/N:12,13,10,11,7,6,9,5,8,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,11.2/rA:33ONN2CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s3s4;s7s8;s2;s2;s10;s11;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000219404 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:12,13,10,11,7,6,9,5,8,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,11.2/rA:33ONN2CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s3s4;s7s8;s2;s2;s10;s11;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10604.inp" -scrdir="/scratch/" chk=000219404-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 000219404 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 16 14 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000075 0.039510 0.010303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.119362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.2093490757 170 392 170 51 51 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 33 33 33 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 0 164.11979999999994 AuxInfo=1/0/N:12,13,10,11,7,6,9,5,8,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,11.2/rA:33ONN2CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s3s4;s7s8;s2;s2;s10;s11;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637720 0.000000 1.483697 3.439489 0.000000 3.734221 1.499164 2.409365 0.000000 4.555005 2.546101 3.422313 1.557779 0.000000 4.873477 3.094489 4.098847 2.575124 1.546792 0.000000 3.897937 3.683819 3.576474 3.031101 2.551072 1.547425 0.000000 2.311440 2.476481 1.314187 1.531052 2.467482 2.910983 2.509492 0.000000 2.784024 3.084620 2.538691 2.588845 2.977946 2.566725 1.557999 1.511872 0.000000 4.579540 1.490194 3.496351 2.472124 3.871453 4.452413 4.717144 2.942808 3.681769 0.000000 6.055461 1.486248 4.774356 2.517208 2.964105 3.552845 4.595153 3.827676 4.366638 2.493833 0.000000 5.780386 2.535259 4.891270 3.853526 5.072233 5.366582 5.643674 4.258050 4.622865 1.540004 3.037874 0.000000 6.698312 2.588370 5.272633 3.160207 3.616302 4.633764 5.742055 4.620959 5.506059 3.179336 1.554369 3.845103 0.000000 3.913454 2.175445 2.439091 1.117038 2.190098 3.524746 3.994601 2.151395 3.508216 2.739867 2.926700 4.234012 3.000447 0.000000 5.575738 2.829227 4.337933 2.205442 1.105496 2.201212 3.518463 3.449493 4.012266 4.210101 2.665185 5.304287 3.038799 2.554281 0.000000 4.341275 3.467458 3.303493 2.159927 1.108277 2.180746 2.791527 2.681238 3.314377 4.629286 3.973539 5.959643 4.384070 2.429626 1.772736 0.000000 5.423221 2.773290 4.617481 2.835571 2.181197 1.107125 2.178070 3.326229 2.856742 4.134045 3.038133 4.768033 4.350349 3.868890 2.546546 3.094239 0.000000 5.723358 4.093789 5.010451 3.530755 2.186378 1.107347 2.188488 3.912321 3.524689 5.504868 4.301635 6.386392 5.261077 4.354645 2.514897 2.524417 1.784229 0.000000 4.628187 4.415093 4.522566 4.016409 3.513079 2.194125 1.106688 3.462096 2.188129 5.407985 5.246270 6.111889 6.530229 5.036416 4.367471 3.820552 2.488309 2.551990 0.000000 3.739403 4.449440 3.577755 3.477383 2.848370 2.184809 1.108473 2.824428 2.185575 5.445764 5.367413 6.525964 6.333604 4.240138 3.837213 2.637684 3.091646 2.489993 1.781477 0.000000 3.550907 2.750566 3.228134 2.838486 3.389911 2.844575 2.179994 2.129249 1.107225 3.233341 3.989106 3.857551 5.301713 3.844409 4.268104 4.006524 2.688433 3.857856 2.479493 3.088508 0.000000 2.325382 4.067468 2.704549 3.527302 3.960914 3.526325 2.209371 2.161267 1.101630 4.415026 5.417075 5.296087 6.519176 4.305985 5.033424 4.102503 3.874907 4.367302 2.565545 2.493548 1.797941 0.000000 4.906242 2.172184 3.697905 2.818561 4.256759 5.139365 5.498344 3.457688 4.497996 1.119073 2.832952 2.185700 2.929437 2.623529 4.456954 4.883206 4.939443 6.142058 6.299810 6.097698 4.224140 5.194632 0.000000 3.659047 2.100092 2.796017 2.589255 4.065501 4.538453 4.435613 2.436018 3.139971 1.104804 3.416185 2.161914 4.153398 2.901746 4.652216 4.665221 4.370387 5.637104 5.115962 5.083555 2.790781 3.657271 1.773347 0.000000 6.714840 2.099624 5.528650 3.436015 3.952900 4.270280 5.225163 4.557507 4.903596 2.677119 1.104847 2.603067 2.181047 3.901227 3.689897 5.004649 3.526236 5.014841 5.715623 6.115834 4.295420 5.911273 3.125666 3.671668 0.000000 6.375070 2.114107 5.148682 2.767098 2.596144 2.942614 4.229597 4.067032 4.382759 3.420757 1.104906 3.958712 2.183826 3.339261 2.113450 3.647685 2.380875 3.488476 4.800380 4.990460 4.081491 5.480356 3.858216 4.201333 1.759014 0.000000 5.862431 2.740710 5.134866 4.080994 5.114661 5.080865 5.258172 4.317859 4.307379 2.185019 3.291880 1.105019 4.431110 4.708416 5.425493 6.058871 4.357148 6.075748 5.542486 6.235772 3.364095 4.953788 3.106471 2.554978 2.749979 3.982475 0.000000 6.726701 2.919071 5.707280 4.332883 5.408943 5.778127 6.302580 5.033540 5.460269 2.215312 2.857864 1.104939 3.442834 4.620445 5.417128 6.354903 5.094860 6.712868 6.775579 7.201908 4.705025 6.234366 2.535606 3.101349 2.165373 3.808897 1.790901 0.000000 5.957785 3.471077 5.217563 4.624757 5.970801 6.302952 6.410388 4.811451 5.215547 2.178118 4.081257 1.105540 4.707225 4.880626 6.271099 6.774993 5.765650 7.356855 6.870338 7.243800 4.477384 5.718015 2.540334 2.439299 3.665968 5.040743 1.792322 1.780284 0.000000 6.392265 2.899370 4.923717 2.908340 3.178204 4.451478 5.563450 4.402623 5.439952 3.625551 2.215413 4.607045 1.105433 2.496375 2.536439 3.721786 4.432780 4.993158 6.460132 5.976453 5.459849 6.426728 3.278436 4.423504 3.112373 2.563728 5.192500 4.379450 5.426127 0.000000 6.747576 2.894510 5.337749 3.568583 4.377781 5.436652 6.368318 4.875289 5.879932 2.931771 2.215387 3.495682 1.105150 3.232124 3.968008 5.083217 5.149067 6.173638 7.178723 6.962532 5.628241 6.810200 2.371554 3.925848 2.554299 3.113974 4.306608 3.035611 4.163476 1.787019 0.000000 7.767919 3.516056 6.347038 4.149150 4.343575 5.236559 6.493208 5.636090 6.412340 4.148637 2.194077 4.558407 1.106013 4.040983 3.566049 5.122954 4.858580 5.708948 7.204968 7.107462 6.153588 7.460992 3.930813 5.172117 2.504567 2.501893 5.073437 3.943141 5.436946 1.786016 1.785382 0.000000 0.991285 5.293439 1.938816 4.345368 5.225077 5.719222 4.823072 3.076742 3.753990 5.088945 6.678417 6.324987 7.145478 4.289766 6.186178 4.902612 6.305109 6.542459 5.588682 4.569870 4.495061 3.308357 5.227423 4.168344 7.365125 7.070856 6.532817 7.251798 6.392693 6.771585 7.095668 8.234340 0.000000 C10H20N2O 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 0 164.11979999999994 AuxInfo=1/0/N:12,13,10,11,7,6,9,5,8,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,11.2/rA:33ONN2CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s3s4;s7s8;s2;s2;s10;s11;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9746523 0.5819438 0.4683426 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= 7021 NPrTT= 34786 LenC2= 6713 LenP2D= 22696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.62D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -576.662581839769 -576.767717000310 -0.105135160540 -576.900960203286 -0.133243202976 -576.568157875545 0.332802327741 -576.911157000099 -0.342999124554 -576.949668987062 -0.038511986964 -576.949784355668 -0.000115368605 -576.949823908560 -0.000039552892 -576.949826778252 -0.000002869692 -576.949857176733 -0.000030398481 -576.949857406221 -0.000000229489 -576.949857409507 -0.000000003286 -576.949857616214 -0.000000206707 -576.949857643489 -0.000000027274 -576.949857643805 -0.000000000317 -576.949857643834 -0.000000000028 -576.949857643828 0.000000000005 -576.949857644 17 5.739647464874e+02 -3.103772037836e+03 1.072648084629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149967. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.38D+02 5.15D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 2.34D+01 1.45D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 5.13D-02 3.74D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 1.28D-05 3.96D-04. 45 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 7.23D-10 4.00D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 2.84D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 444 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.701 -9.472 127.898 -2.125 5.121 109.896 214.530 -29.611 208.936 -12.388 19.867 192.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1839.600S 2017-11-28T02:33:36.000+01:00 -18.78442 -14.03584 -13.98190 -9.93170 -9.92864 -9.91351 -9.90952 -9.89368 -9.89207 -9.88991 -9.88777 -9.88120 -9.87974 -0.95980 -0.83514 -0.78873 -0.72717 -0.68020 -0.67414 -0.64871 -0.61734 -0.57195 -0.54776 -0.51984 -0.50953 -0.46409 -0.44452 -0.42662 -0.41718 -0.41241 -0.38568 -0.37981 -0.37223 -0.36611 -0.35724 -0.35401 -0.33991 -0.33764 -0.33094 -0.31956 -0.31799 -0.30742 -0.30092 -0.29357 -0.28800 -0.27761 -0.27545 -0.26892 -0.21705 -0.20381 -0.15635 -0.03213 0.02643 0.07602 0.08094 0.08895 0.09463 0.10017 0.10726 0.12175 0.12516 0.12786 0.13651 0.14330 0.14929 0.15311 0.15924 0.16389 0.16740 0.17125 0.17766 0.18683 0.18870 0.19244 0.19645 0.20367 0.20705 0.21455 0.22077 0.22373 0.23870 0.23882 0.25386 0.26310 0.26862 0.27189 0.28397 0.30210 0.31372 0.32259 0.33634 0.33869 0.34475 0.36018 0.36398 0.37325 0.39088 0.40349 0.41194 0.42086 0.42805 0.43865 0.45641 0.47581 0.47882 0.48337 0.50146 0.51436 0.52508 0.53335 0.55619 0.56907 0.59251 0.59928 0.61601 0.65168 0.69302 0.69743 0.71906 0.75050 0.77381 0.77983 0.84123 0.86956 0.87509 0.89981 0.91715 0.93655 0.95261 0.98585 0.99765 1.01213 1.03476 1.05903 1.06338 1.07312 1.08569 1.10354 1.11122 1.12188 1.14497 1.15739 1.16440 1.17860 1.19138 1.20260 1.21832 1.24910 1.26697 1.28568 1.31614 1.37820 1.42776 1.44762 1.48416 1.58636 1.62983 22.45267 22.53049 22.57225 22.59979 22.63168 22.64953 22.65407 22.66427 22.68475 22.69474 31.50908 31.55601 41.45424 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 O N N 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 -0.445152 -0.144096 -0.073630 -0.088068 -0.482228 -0.390856 -0.397528 0.110929 -0.505825 -0.312549 -0.380788 -0.716555 -0.698926 0.225880 0.215392 0.219375 0.212120 0.202862 0.206606 0.208239 0.233205 0.253929 0.183142 0.241023 0.222417 0.222147 0.225101 0.213165 0.215444 0.223204 0.223992 0.215962 0.362065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.083087 -0.144096 -0.073630 0.137813 -0.047462 0.024126 0.017317 0.110929 -0.018691 0.111616 0.063777 -0.062845 -0.035767 0.00000 -3.82522145e-01 2.61201826e-01 -4.53240183e-02 1.39701260e+02 -9.47236322e+00 1.27898050e+02 -2.12452129e+00 5.12051030e+00 1.09895541e+02 -20.0413 -5.4752 -0.0009 -0.0008 -0.0003 10.2236 41.9237 49.0836 72.3042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8638 48.7544 72.2759 101.8824 125.7350 148.1785 183.4488 206.9998 230.4177 256.5770 279.1149 292.3051 312.8105 347.4856 363.9662 408.6482 414.1382 451.6085 465.0689 484.7727 561.1878 633.4080 651.9031 742.7446 758.9076 773.4083 798.6117 816.8130 835.1895 858.5656 891.9579 903.2462 930.9855 953.0280 982.7702 1019.8788 1037.8997 1057.3041 1074.1227 1079.6161 1096.7122 1112.0680 1127.4744 1137.6290 1189.0870 1194.1026 1227.8084 1237.3855 1253.4802 1276.8739 1293.2821 1300.2618 1311.5569 1319.0176 1332.4543 1338.8538 1344.1768 1350.4865 1358.5417 1372.8844 1378.6531 1386.8126 1447.2412 1455.9454 1458.2172 1466.4346 1469.2347 1473.0727 1481.3326 1481.8263 1493.9932 1504.8391 1617.8570 2868.9932 2886.8305 2977.4624 2980.0796 2982.4932 2986.2818 2991.1923 2997.6614 3007.5333 3029.8795 3036.1343 3042.8469 3048.2641 3054.4343 3073.8558 3076.7024 3082.2963 3084.7445 3094.2301 3569.4578 2.9640 2.4928 4.4927 2.7621 2.8345 2.0095 2.0484 1.2114 2.0959 2.7556 1.8154 2.6035 3.5931 3.7649 2.2937 2.0002 1.3500 2.0298 2.6268 2.8291 3.0674 3.3053 2.7560 2.6636 2.3933 1.3159 1.2185 1.9618 2.4148 3.4634 1.8692 2.3144 1.8778 2.5120 2.4258 2.2179 1.9095 2.1055 1.9265 1.9502 1.5411 1.6382 2.0934 1.3496 2.1243 2.2481 1.4748 1.5223 1.3481 1.1676 1.2797 1.3535 1.4206 1.2504 1.3719 1.5826 1.2593 1.3994 1.4945 1.2824 1.2520 1.2616 1.0887 1.0739 1.0849 1.0502 1.0704 1.0708 1.0478 1.0502 1.0778 1.0712 7.1068 1.0722 1.0812 1.0605 1.0351 1.0356 1.0609 1.0649 1.0643 1.0616 1.0869 1.0989 1.0993 1.1001 1.1021 1.0986 1.0985 1.1005 1.1004 1.0973 1.0674 0.0031 0.0035 0.0138 0.0169 0.0264 0.0260 0.0406 0.0306 0.0656 0.1069 0.0833 0.1311 0.2071 0.2678 0.1790 0.1968 0.1364 0.2439 0.3347 0.3917 0.5692 0.7813 0.6901 0.8658 0.8121 0.4638 0.4579 0.7712 0.9924 1.5042 0.8762 1.1125 0.9589 1.3443 1.3804 1.3592 1.2119 1.3868 1.3095 1.3393 1.0921 1.1936 1.5679 1.0291 1.7697 1.8886 1.3099 1.3733 1.2480 1.1216 1.2611 1.3482 1.4398 1.2817 1.4351 1.6714 1.3406 1.5038 1.6252 1.4241 1.4021 1.4296 1.3435 1.3412 1.3592 1.3306 1.3613 1.3690 1.3547 1.3587 1.4173 1.4293 10.9599 5.1999 5.3090 5.5395 5.4160 5.4277 5.5740 5.6139 5.6348 5.6576 5.8786 5.9682 5.9969 6.0225 6.0583 6.1158 6.1264 6.1598 6.1694 6.1900 8.0127 0.3535 0.0897 0.3072 0.2204 0.7410 0.6296 0.8468 0.1740 0.6056 0.9431 0.7188 1.9407 7.2159 9.3779 0.9980 12.2379 110.1903 10.7716 4.3200 4.0102 13.1398 14.2184 4.2057 12.4396 3.8880 8.1084 17.4286 7.0566 32.1662 79.0273 30.8610 5.6949 3.9986 17.3390 29.4453 37.9455 0.8085 10.5642 10.5865 3.6434 1.8412 6.4778 11.9553 6.1494 19.9275 72.0487 17.7900 2.0075 3.2470 18.8859 3.7349 1.9711 8.9870 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