Gaussian 09 GINC-KIMIK2076 CBGUSER 000093328 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 511.97373999999974 0 1 AuxInfo=1/0/N:11,12,14,15,8,18,19,10,13,17,21,20,9,22,16,2,1,7,6,4,5,3/E:(1,2)(3,4)(6,7)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1/rA:35IIOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s10;s3;s11s13;s12s13;s4s5s9;s3;s17;s17;s1s19;s2s18;s6s20s21;s8;s8;s9;s11;s12;s14;s15;s7;s7;s18;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20563.inp" -scrdir="/scratch/" chk=000093328.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093328 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 35 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 21 20 21 13 17 16 34 16 22 35 9 30 31 9 10 23 24 16 25 11 12 14 26 15 27 14 15 28 29 18 19 21 32 20 33 22 22 2.0919 2.0922 1.361 1.3848 1.3545 0.9809 1.2267 1.3658 0.9726 1.4415 1.0194 1.0196 1.5342 1.5097 1.0993 1.0989 1.5217 1.0971 1.3855 1.3858 1.3949 1.0862 1.395 1.0862 1.3949 1.395 1.0869 1.0867 1.3832 1.3832 1.395 1.0869 1.3951 1.0869 1.3949 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 22 9 9 30 9 9 9 10 10 23 7 7 7 8 8 16 8 8 11 10 10 14 10 10 15 3 3 14 11 11 13 12 12 13 4 4 5 3 3 18 17 17 21 17 17 20 1 1 19 2 2 18 6 6 20 3 4 6 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 20 20 20 21 21 21 22 22 22 17 34 35 30 31 31 10 23 24 23 24 24 8 16 25 16 25 25 11 12 12 14 26 26 15 27 27 14 15 15 13 28 28 13 29 29 5 9 9 18 19 19 21 32 32 20 33 33 19 22 22 18 22 22 20 21 21 117.7011 111.9696 108.487 110.0371 110.1 105.78 112.9722 110.2583 110.8419 107.7324 109.5357 105.1631 111.1304 111.1465 106.7238 109.968 110.6068 107.1473 119.3328 119.3247 121.3425 119.3321 121.3049 119.3597 119.3256 121.2238 119.4504 119.9854 120.0187 119.9959 120.0047 118.3733 121.6052 119.9992 119.6744 120.3265 122.2082 114.8348 122.9561 119.1563 119.1465 121.6972 119.1504 120.9143 119.9175 119.1544 119.5885 121.2571 118.2349 121.7672 119.9975 118.1769 121.8157 120.0072 120.0312 119.9754 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 34 34 35 35 30 30 30 31 31 31 10 10 10 23 23 23 24 24 24 9 9 23 23 24 24 7 7 8 8 25 25 8 8 12 12 8 8 11 11 10 10 26 26 10 10 27 27 3 3 15 15 3 3 14 14 3 3 19 19 3 3 18 18 17 17 32 32 17 17 33 33 1 1 19 19 2 2 18 18 3 3 3 3 4 4 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 17 17 16 16 22 22 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 14 15 18 19 5 9 20 21 8 16 25 8 16 25 7 16 25 7 16 25 7 16 25 11 12 11 12 11 12 4 5 4 5 4 5 14 26 14 26 15 27 15 27 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 21 32 21 32 20 33 20 33 2 22 2 22 1 22 1 22 6 21 6 21 6 20 6 20 44.9988 -135.0246 45.0006 -135.0079 -0.334 -179.9978 0.0304 -179.9878 59.4908 -177.6868 -61.1805 -56.7217 66.1007 -177.393 -158.1769 78.3243 -39.8235 -37.5747 -161.0735 80.7787 78.4555 -45.0432 -163.1911 -90.0067 89.9979 147.9619 -32.0335 34.0803 -145.9151 145.1232 -34.5378 -91.3874 88.9516 28.8769 -150.7841 -179.9881 -0.6571 0.0072 179.3382 179.9951 -0.1804 -0.0002 179.8243 -0.0147 178.5199 -179.3589 -0.8243 0.0007 179.9345 -179.8269 0.1069 179.9919 1.5058 0.0153 -178.4708 -179.9849 0.0818 -0.0083 -179.9416 179.9963 1.5329 0.005 -178.4584 179.9944 -0.0148 -0.0143 179.9765 179.8853 0.0067 -1.6357 178.4857 179.7998 0.0118 -0.1908 -179.9788 0.2011 -179.7807 179.9814 -0.0004 0.1352 -179.883 -179.9908 -0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 12246 NPrTT= 61896 LenC2= 10558 LenP2D= 33770. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 248 RedAO= T EigKep= 3.91D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00273 0.00385 0.00608 0.01607 0.01926 0.02068 0.02144 0.02149 0.02155 0.02156 0.02157 0.02160 0.02170 0.02185 0.02191 0.02197 0.02213 0.02220 0.02222 0.02248 0.02249 0.02278 0.02326 0.02360 0.02522 0.03098 0.03935 0.04202 0.04673 0.05131 0.05546 0.06737 0.09082 0.12910 0.14090 0.14358 0.15555 0.15827 0.15979 0.15998 0.16001 0.16005 0.16009 0.16077 0.16103 0.16540 0.17581 0.18107 0.21411 0.22015 0.22182 0.23324 0.23509 0.23738 0.24075 0.24436 0.24934 0.24967 0.25027 0.25046 0.25112 0.25161 0.27252 0.28700 0.30322 0.31793 0.33774 0.33820 0.33925 0.34376 0.35181 0.35182 0.35212 0.35254 0.35280 0.35695 0.39534 0.42385 0.42689 0.43099 0.43703 0.44176 0.44455 0.45253 0.46274 0.46479 0.47181 0.47501 0.47572 0.48196 0.48446 0.49173 0.50575 0.51346 0.52345 0.53344 0.54179 0.91656 RFO step: Lambda=-1.58373048D-08. 1 2 0.00141337 0.00000091 0.00000062 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 R34 R35 R36 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 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 4.07806 4.04511 2.68995 2.66954 2.63071 1.88433 2.36672 2.62444 1.88196 2.77520 1.93074 1.93471 2.98090 2.86998 2.09162 2.09100 2.88844 2.08411 2.68236 2.68233 2.66660 2.07233 2.66468 2.07281 2.67046 2.66555 2.06863 2.06725 2.67381 2.66592 2.65798 2.06482 2.65820 2.06313 2.68786 2.68613 2.10509 1.91165 1.93275 2.01405 1.99686 1.99426 1.99073 1.85504 1.86935 1.93009 1.93470 1.87862 1.99500 1.86240 1.90418 1.90558 1.90480 1.88902 2.11079 2.10987 2.06211 2.11906 2.08445 2.07961 2.11716 2.08664 2.07938 2.14615 2.02341 2.11058 2.07678 2.10143 2.10486 2.08055 2.12392 2.07870 2.14105 1.96569 2.17641 2.14529 2.02713 2.10769 2.08230 2.09891 2.10192 2.07420 2.08010 2.12888 2.07935 2.07247 2.13133 2.08529 2.07594 2.12193 2.17040 2.06394 2.04884 0.64273 -2.58213 0.65175 -2.57351 -0.00260 3.13016 -0.00806 3.13220 1.22632 -2.94860 -0.91143 -1.14113 0.96713 3.00430 -3.12311 1.07593 -0.98569 -0.99182 -3.07596 1.14560 1.01261 -1.07153 -3.13316 -1.61131 1.49883 2.58237 -0.59068 0.50020 -2.67285 2.14571 -1.00492 -1.97301 1.15955 0.09849 -3.05215 3.10445 -0.04849 -0.00653 3.12372 -3.09954 0.04522 0.01145 -3.12698 -0.00668 3.11926 -3.13696 -0.01102 -0.00302 -3.13814 3.13542 0.00031 3.06975 -0.05616 0.01547 -3.11045 -3.07087 0.06442 -0.01071 3.12457 3.06530 -0.06488 0.01113 -3.11906 -3.06331 0.07425 -0.00345 3.13411 3.14021 -0.00877 -0.01281 3.12140 -3.14100 -0.00688 0.00475 3.13886 0.00033 -3.13995 -3.13381 0.00910 -0.00724 3.13312 -3.14148 -0.00112 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00004 -0.00006 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00013 -0.00001 -0.00001 0.00009 0.00004 0.00001 -0.00002 0.00005 0.00000 -0.00004 0.00004 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 0.00001 0.00005 -0.00003 0.00008 0.00005 0.00005 0.00009 0.00003 0.00001 0.00005 0.00006 -0.00006 -0.00006 -0.00004 0.00005 -0.00001 0.00011 0.00013 -0.00019 -0.00001 -0.00002 0.00003 -0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00030 0.00026 -0.00033 -0.00031 -0.00015 -0.00025 0.00005 0.00003 -0.00115 -0.00131 -0.00122 -0.00131 -0.00147 -0.00138 0.00015 0.00015 0.00029 0.00014 0.00014 0.00029 0.00020 0.00020 0.00035 -0.00104 -0.00100 -0.00111 -0.00107 -0.00111 -0.00107 0.00081 0.00071 0.00075 0.00065 0.00061 0.00051 0.00015 0.00026 0.00012 0.00022 -0.00017 -0.00013 -0.00013 -0.00009 -0.00001 0.00002 -0.00011 -0.00008 0.00004 0.00003 -0.00001 -0.00001 -0.00013 -0.00016 -0.00010 -0.00012 0.00012 0.00012 0.00008 0.00009 0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00000 -0.00002 -0.00003 -0.00005 0.00002 0.00003 -0.00002 -0.00001 -0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00004 -0.00011 0.00003 0.00007 0.00008 -0.00005 -0.00006 0.00010 0.00005 0.00001 -0.00005 0.00007 -0.00008 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00005 0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00012 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0.00012 0.00001 -0.00006 0.00012 0.00010 0.00010 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00006 0.00003 0.00015 -0.00021 -0.00001 -0.00002 0.00006 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00005 -0.00001 -0.00004 0.00009 -0.00006 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00042 0.00034 -0.00079 -0.00072 -0.00011 -0.00028 0.00008 0.00011 -0.00087 -0.00108 -0.00101 -0.00127 -0.00148 -0.00141 0.00002 0.00009 0.00025 0.00001 0.00008 0.00024 0.00003 0.00010 0.00026 -0.00171 -0.00161 -0.00171 -0.00160 -0.00169 -0.00158 0.00121 0.00104 0.00118 0.00101 0.00103 0.00086 0.00024 0.00032 0.00014 0.00021 -0.00021 -0.00022 -0.00011 -0.00011 -0.00004 -0.00001 -0.00011 -0.00008 -0.00003 0.00000 -0.00002 0.00001 -0.00019 -0.00022 -0.00011 -0.00014 0.00021 0.00018 0.00014 0.00011 0.00006 0.00006 -0.00002 -0.00001 -0.00006 -0.00007 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00003 -0.00001 4.07803 4.04512 2.68989 2.66947 2.63064 1.88432 2.36674 2.62446 1.88195 2.77505 1.93072 1.93469 2.98098 2.87000 2.09162 2.09100 2.88847 2.08412 2.68231 2.68239 2.66664 2.07233 2.66465 2.07281 2.67044 2.66559 2.06863 2.06725 2.67381 2.66595 2.65801 2.06482 2.65818 2.06314 2.68792 2.68609 2.10521 1.91166 1.93269 2.01418 1.99696 1.99436 1.99073 1.85505 1.86938 1.93007 1.93467 1.87862 1.99506 1.86244 1.90433 1.90536 1.90478 1.88899 2.11084 2.10982 2.06211 2.11907 2.08445 2.07961 2.11715 2.08664 2.07939 2.14614 2.02341 2.11057 2.07678 2.10142 2.10488 2.08056 2.12395 2.07866 2.14110 1.96567 2.17637 2.14539 2.02707 2.10766 2.08231 2.09893 2.10189 2.07424 2.08006 2.12888 2.07935 2.07252 2.13129 2.08529 2.07595 2.12192 2.17040 2.06392 2.04887 0.64316 -2.58178 0.65096 -2.57423 -0.00272 3.12989 -0.00798 3.13231 1.22545 -2.94968 -0.91244 -1.14241 0.96565 3.00289 -3.12309 1.07602 -0.98544 -0.99181 -3.07588 1.14583 1.01264 -1.07144 -3.13290 -1.61302 1.49722 2.58066 -0.59228 0.49851 -2.67443 2.14692 -1.00388 -1.97183 1.16056 0.09951 -3.05128 3.10469 -0.04817 -0.00639 3.12393 -3.09975 0.04500 0.01135 -3.12709 -0.00672 3.11926 -3.13707 -0.01110 -0.00305 -3.13813 3.13540 0.00032 3.06956 -0.05638 0.01536 -3.11058 -3.07065 0.06460 -0.01057 3.12468 3.06536 -0.06482 0.01111 -3.11908 -3.06337 0.07418 -0.00344 3.13412 3.14024 -0.00876 -0.01278 3.12141 -3.14101 -0.00689 0.00474 3.13886 0.00036 -3.13994 -3.13378 0.00910 -0.00729 3.13309 -3.14151 -0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.005429 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.335484e-08 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 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 21 20 21 13 17 16 34 16 22 35 9 30 31 9 10 23 24 16 25 11 12 14 26 15 27 14 15 28 29 18 19 21 32 20 33 22 22 2.158 2.1406 1.4235 1.4127 1.3921 0.9971 1.2524 1.3888 0.9959 1.4686 1.0217 1.0238 1.5774 1.5187 1.1068 1.1065 1.5285 1.1029 1.4194 1.4194 1.4111 1.0966 1.4101 1.0969 1.4131 1.4105 1.0947 1.0939 1.4149 1.4107 1.4065 1.0927 1.4067 1.0918 1.4224 1.4214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 16 22 9 9 30 9 9 9 10 10 23 7 7 7 8 8 16 8 8 11 10 10 14 10 10 15 3 3 14 11 11 13 12 12 13 4 4 5 3 3 18 17 17 21 17 17 20 1 1 19 2 2 18 6 6 20 3 4 6 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 20 20 20 21 21 21 22 22 22 17 34 35 30 31 31 10 23 24 23 24 24 8 16 25 16 25 25 11 12 12 14 26 26 15 27 27 14 15 15 13 28 28 13 29 29 5 9 9 18 19 19 21 32 32 20 33 33 19 22 22 18 22 22 20 21 21 120.613 109.5293 110.7383 115.3968 114.4118 114.263 114.0602 106.2861 107.1058 110.5858 110.8499 107.6369 114.3048 106.7077 109.1016 109.1815 109.1368 108.2326 120.9391 120.8869 118.1503 121.4133 119.4304 119.1531 121.3043 119.5556 119.1399 122.9653 115.9327 120.9273 118.991 120.4032 120.5997 119.2067 121.6918 119.1005 122.6733 112.6256 124.699 122.9163 116.146 120.7617 119.3071 120.2588 120.4309 118.843 119.1808 121.9758 119.1382 118.744 122.1164 119.4785 118.9427 121.5775 124.3547 118.2552 117.3901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 13 13 34 34 35 35 30 30 30 31 31 31 10 10 10 23 23 23 24 24 24 9 9 23 23 24 24 7 7 8 8 25 25 8 8 12 12 8 8 11 11 10 10 26 26 10 10 27 27 3 3 15 15 3 3 14 14 3 3 19 19 3 3 18 18 17 17 32 32 17 17 33 33 1 1 19 19 2 2 18 3 3 3 3 4 4 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 17 17 16 16 22 22 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 14 15 18 19 5 9 20 21 8 16 25 8 16 25 7 16 25 7 16 25 7 16 25 11 12 11 12 11 12 4 5 4 5 4 5 14 26 14 26 15 27 15 27 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 21 32 21 32 20 33 20 33 2 22 2 22 1 22 1 22 6 21 6 21 6 20 6 36.826 -147.9449 37.3426 -147.4513 -0.149 179.3452 -0.462 179.4618 70.2632 -168.9421 -52.2208 -65.3821 55.4126 172.1338 -178.941 61.6463 -56.4761 -56.827 -176.2397 65.638 58.0184 -61.3944 -179.5167 -92.3212 85.8766 147.9589 -33.8433 28.6593 -153.1429 122.94 -57.5779 -113.0449 66.4372 5.6428 -174.8751 177.8719 -2.7782 -0.374 178.9759 -177.5906 2.5906 0.6562 -179.1625 -0.3828 178.7206 -179.7345 -0.6311 -0.1731 -179.802 179.6464 0.0175 175.8838 -3.2177 0.8861 -178.2155 -175.9477 3.6909 -0.6137 179.0248 175.629 -3.7176 0.6375 -178.7091 -175.5148 4.2542 -0.1978 179.5712 179.9208 -0.5027 -0.7338 178.8428 -179.9658 -0.3945 0.272 179.8433 0.0188 -179.9057 -179.5542 0.5214 -0.4147 179.5144 -179.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 511.97373999999974 AuxInfo=1/0/N:11,12,14,15,8,18,19,10,13,17,21,20,9,22,16,2,1,7,6,4,5,3/E:(1,2)(3,4)(6,7)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1/rA:35IIOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s10;s3;s11s13;s12s13;s4s5s9;s3;s17;s17;s1s19;s2s18;s6s20s21;s8;s8;s9;s11;s12;s14;s15;s7;s7;s18;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.103252 0.000000 5.389796 5.389191 0.000000 9.492737 5.701357 5.979588 0.000000 11.208344 7.886760 7.640456 2.260665 0.000000 3.235174 3.235429 5.516914 7.863918 9.841504 0.000000 12.304535 8.894786 7.737570 3.584075 2.815348 11.090898 0.000000 10.284789 7.911482 5.641787 3.242215 3.231808 9.549882 2.454820 0.000000 10.867891 7.597382 6.398551 2.425231 2.418964 9.676271 1.441499 1.534189 0.000000 8.888633 6.882946 4.132104 3.320857 4.127019 8.288652 3.767690 1.509683 2.537870 0.000000 7.825169 6.222778 3.658412 3.190834 4.189639 7.292691 4.692584 2.499607 3.350055 1.385486 0.000000 8.865942 6.945254 3.658764 4.269613 5.322190 8.359609 4.427760 2.499731 3.350063 1.385754 2.416032 0.000000 6.460272 5.595439 1.360975 4.882586 6.402223 6.266507 6.407338 4.280812 5.079967 2.771129 2.416067 2.416135 0.000000 6.515005 5.532729 2.386538 4.074878 5.439273 6.192143 5.959363 3.781369 4.576539 2.399721 1.394871 2.789786 1.394896 0.000000 7.734063 6.334257 2.386997 4.965133 6.352849 7.418930 5.753198 3.781535 4.576580 2.399951 2.789825 1.394961 1.394962 2.416038 0.000000 10.491941 7.031800 6.643273 1.354495 1.226686 9.095674 2.444644 2.502789 1.521736 3.187280 3.386886 4.270704 5.401088 4.584273 5.271018 0.000000 4.320021 4.319636 1.384790 6.048260 7.893863 4.132124 8.366395 6.403926 6.960249 4.930638 4.201396 4.673949 2.349915 2.857970 3.515866 6.935397 0.000000 4.881144 3.013233 2.386856 5.333370 7.385576 3.663015 7.967678 6.308258 6.558007 4.942812 4.258397 4.775551 2.845316 3.144138 3.815296 6.394962 1.383154 0.000000 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.03748 0.97288 0.82117 1.04927 0.97217 0.43816 0.79318 0.69155 0.01415 0.02114 0.02010 1.03501 0.96425 1.05269 0.79201 0.98975 0.79153 0.40844 0.72801 0.03709 0.01400 0.02843 1.13212 0.85955 0.93221 0.88650 1.00593 1.16935 1.32745 0.15153 0.35108 0.46108 1.13228 0.85942 0.95121 0.87385 1.11957 1.12766 1.23118 0.31580 0.33122 0.44842 1.13249 0.85919 0.97509 0.83769 1.17995 1.16206 1.05514 0.36489 0.37252 0.27791 1.13225 0.85945 0.94800 0.89170 1.06598 1.16768 1.24830 0.24631 0.38171 0.43827 1.15937 0.83098 0.84520 0.78008 0.92155 1.14449 1.00905 0.17133 0.43691 0.20732 1.17424 0.81403 0.72302 0.69864 0.89018 0.87788 0.92716 0.17569 0.15231 0.22643 1.17428 0.81408 0.73827 0.55070 0.83119 0.86830 0.93203 0.03608 0.05026 0.21792 1.17432 0.81393 0.75555 0.35829 0.90925 0.82828 0.88383 -0.17881 0.04824 -0.14135 1.17434 0.81396 0.75308 0.53806 0.92570 0.82163 0.89181 0.04892 0.21783 0.19213 1.17434 0.81401 0.75138 0.53917 0.93097 0.82435 0.88610 0.14222 0.19052 0.15496 1.17434 0.81397 0.77309 0.29060 0.78040 0.87484 0.92477 -0.04794 0.13144 -0.01401 1.17430 0.81400 0.75027 0.51873 0.94327 0.83196 0.87655 0.12511 0.19035 0.15695 1.17432 0.81405 0.75031 0.52701 0.92334 0.83756 0.88443 0.04153 0.23131 0.19349 1.17459 0.81389 0.81308 0.20293 0.78760 0.84885 0.82147 0.09390 0.13732 0.13802 1.17434 0.81397 0.77404 0.25784 0.86635 0.83600 0.88143 -0.02390 0.00081 0.05562 1.17429 0.81397 0.75300 0.50438 0.92155 0.89676 0.83711 0.18760 -0.00204 0.21269 1.17430 0.81403 0.75156 0.51612 0.88694 0.93582 0.83178 0.05533 0.19535 0.17976 1.17436 0.81401 0.73140 0.72217 0.82031 0.92568 0.84791 0.16089 0.16615 0.22140 1.17438 0.81398 0.73152 0.74082 0.90258 0.83782 0.84384 0.15242 0.10875 0.21542 1.17432 0.81393 0.77327 0.25825 0.86446 0.84501 0.87532 -0.13019 -0.09551 -0.02955 0.51613 0.25919 0.51518 0.24496 0.51665 0.20776 0.52067 0.24074 0.52035 0.23613 0.51744 0.21855 0.51597 0.22535 0.51004 0.22639 0.50602 0.22427 0.51200 0.18690 0.51199 0.20522 0.47662 0.13935 0.48736 0.18240 0.7216 -2.7991 -0.8830 3.0224 -153.4575 -160.6539 -154.4951 12.8436 -13.4909 -2.5415 2.7447 -4.4518 1.7071 12.8436 -13.4909 -2.5415 -197.0507 -90.5878 4.0166 -119.8085 -179.6219 -40.2238 -105.8547 -47.5773 11.3351 1.6017 -12948.3864 -2760.8975 -1209.4898 457.2421 -215.7157 -271.6202 -221.6314 228.4564 -248.1031 -2964.5879 -2464.8942 -647.8635 -90.9724 27.5444 -28.7554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 511.97373999999974 AuxInfo=1/0/N:11,12,14,15,8,18,19,10,13,17,21,20,9,22,16,2,1,7,6,4,5,3/E:(1,2)(3,4)(6,7)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1/rA:35IIOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s10;s3;s11s13;s12s13;s4s5s9;s3;s17;s17;s1s19;s2s18;s6s20s21;s8;s8;s9;s11;s12;s14;s15;s7;s7;s18;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.157999 0.000000 5.478395 5.564086 0.000000 10.696751 6.530304 6.171456 0.000000 11.363988 7.629102 7.052696 2.321411 0.000000 3.328433 3.181896 5.640688 9.026197 9.871889 0.000000 13.067363 9.784967 8.005085 3.431714 2.929282 11.949767 0.000000 10.887430 8.582498 5.774083 3.469590 3.109583 10.220416 2.559675 0.000000 11.638299 8.497939 6.562706 2.431351 2.466645 10.561598 1.468575 1.577424 0.000000 9.415918 7.479915 4.255718 3.534107 3.700955 8.876877 3.907935 1.518730 2.597735 0.000000 8.446469 6.532455 3.759853 3.701095 3.609113 7.806476 4.773684 2.556953 3.472807 1.419442 0.000000 9.140245 7.623834 3.701546 4.208010 4.932679 8.835087 4.718424 2.556285 3.414845 1.419430 2.435304 0.000000 6.729529 5.862652 1.423458 5.002951 5.759872 6.537590 6.603590 4.354089 5.173142 2.835957 2.433341 2.432922 0.000000 7.055123 5.654385 2.492449 4.474631 4.770253 6.558313 6.081089 3.860183 4.702137 2.468595 1.411102 2.824994 1.413145 0.000000 7.880084 6.892458 2.402500 4.900471 5.841320 7.762418 6.034393 3.857857 4.655569 2.466384 2.822184 1.410089 1.410548 2.456734 0.000000 11.159160 7.452620 6.500309 1.392110 1.252412 9.731723 2.404928 2.531590 1.528497 3.064190 3.326916 4.079961 5.182582 4.452996 5.041266 0.000000 4.425548 4.419440 1.412660 6.502297 7.395952 4.231204 8.768554 6.668955 7.313321 5.178448 4.395040 4.852754 2.463706 3.009081 3.649290 6.969565 0.000000 4.971088 3.086047 2.483937 5.801599 6.846007 3.713595 8.489726 6.680733 7.049090 5.295470 4.430816 5.159064 3.007523 3.199609 4.154494 6.455324 1.414917 0.000000 3.097079 4.965598 2.396289 7.887498 8.663837 3.767147 10.092992 7.900342 8.648852 6.402322 5.565799 6.055033 3.651461 4.155176 4.796203 8.312174 1.410746 2.456434 0.000000 2.158017 4.417894 3.687249 8.560841 9.345976 2.486218 11.038381 8.965660 9.599457 7.501681 6.543866 7.263968 4.846241 5.151661 6.047081 9.082079 2.425597 2.813071 1.406658 0.000000 4.432419 2.140581 3.748895 6.712245 7.708863 2.412116 9.610524 7.923450 8.204039 6.593035 5.620283 6.546033 4.389516 4.425768 5.560681 7.439787 2.434886 1.406544 2.825028 2.429780 0.000000 3.103600 3.089907 4.252584 8.076327 8.947125 1.388792 10.854781 9.011139 9.436945 7.620279 6.601551 7.512388 5.182304 5.298891 6.405338 8.727709 2.843583 2.468350 2.475715 1.422356 1.421441 0.000000 11.497991 9.517838 6.242308 4.348113 4.090669 11.045959 2.752345 1.106840 2.166243 2.171115 3.413488 2.722553 4.866153 4.602508 4.110645 3.462076 7.289433 7.443718 8.478192 9.633171 8.746357 9.788471 0.000000 11.108448 8.865700 6.271801 3.927950 2.848432 10.446156 2.774377 1.106509 2.177022 2.174200 2.706295 3.431707 4.869209 4.101255 4.615439 2.743187 7.069980 7.073436 8.232644 9.245331 8.239737 9.281697 1.786505 0.000000 11.594527 8.405994 6.390323 2.423482 3.316026 10.509982 2.105480 2.201179 1.102861 2.820792 3.858266 3.179513 5.071736 4.883014 4.357371 2.146497 7.189423 6.920146 8.557119 9.528632 8.108742 9.366541 2.522049 3.087942 0.000000 8.895136 6.718082 4.653120 3.752973 3.032834 8.091424 4.677973 2.761596 3.563295 2.178793 1.096630 3.431479 3.425022 2.168290 3.918756 3.142049 5.090406 4.984804 6.189603 7.034666 6.011619 6.988204 3.733847 2.492272 4.204550 0.000000 10.042691 8.523102 4.567991 4.606888 5.418554 9.795795 4.578109 2.762741 3.462776 2.180348 3.432574 1.096881 3.423876 3.921813 2.167444 4.451731 5.783090 6.105670 6.959343 8.197133 7.496264 8.469258 2.529578 3.764095 3.026683 4.342759 0.000000 6.400867 5.132663 2.757110 5.036611 5.150496 5.818105 6.858512 4.736073 5.524140 3.458659 2.180135 3.919470 2.184071 1.094669 3.449020 5.045650 2.785899 2.876546 3.747400 4.550086 3.871348 4.634233 5.547930 4.799827 5.792099 2.499371 5.016215 0.000000 7.898505 7.313565 2.586474 5.694805 6.834302 7.996548 6.799158 4.746715 5.465148 3.464963 3.915884 2.192217 2.165006 3.438463 1.093939 5.950144 3.886127 4.524483 4.893879 6.174837 5.894136 6.636532 4.834795 5.578543 5.005777 5.012378 2.519056 4.339944 0.000000 13.636937 10.581267 8.418685 4.248514 3.936689 12.671706 1.021701 2.925008 2.118400 4.308820 5.367409 4.908697 7.026784 6.652071 6.281828 3.339447 9.299120 9.122154 10.611101 11.631443 10.306293 11.528521 2.712231 3.255903 2.429350 5.390924 4.546541 7.510006 6.939678 0.000000 13.319024 10.045767 8.430382 3.861561 2.682363 12.184129 1.023802 2.876757 2.108951 4.281262 4.940665 5.297545 7.015990 6.312802 6.595746 2.626214 9.131956 8.841050 10.418032 11.324494 9.908054 11.125599 3.171874 2.678119 2.992366 4.623074 5.282359 6.982767 7.445112 1.718056 0.000000 6.063587 3.151094 2.744729 4.751830 5.962034 4.585816 7.555960 5.923306 6.125756 4.625177 3.869299 4.552217 2.776358 2.868900 3.741875 5.492799 2.180362 1.092655 3.445036 3.905596 2.174650 3.456688 6.723821 6.375756 5.958763 4.434674 5.468065 2.792178 4.220521 8.204679 7.943653 0.000000 3.183419 6.057111 2.586099 8.532679 9.222763 4.671261 10.457970 8.135937 9.032636 6.634360 5.898130 6.184936 3.891097 4.524671 4.897278 8.851033 2.164267 3.437468 1.091764 2.190244 3.916590 3.471798 8.600901 8.465157 8.943852 6.572545 7.026118 4.222606 4.880420 10.901663 10.787627 4.335324 0.000000 10.531324 5.962034 6.414870 0.997143 2.404283 8.614376 4.186453 4.236018 3.298102 4.198002 4.051673 4.947520 5.350511 4.686169 5.480476 1.964775 6.534344 5.665532 7.879848 8.403643 6.399811 7.778839 5.196717 4.525674 3.411865 3.939851 5.466618 5.045396 6.301339 5.078351 4.448975 4.633293 8.617111 0.000000 2.674938 4.175619 6.085314 9.922135 10.709030 0.995892 12.759433 10.927201 11.359766 9.547927 8.469662 9.463120 7.098076 7.172764 8.330909 10.580259 4.705543 4.439712 3.954154 2.555673 3.255207 1.974853 11.717885 11.135408 11.317415 8.768242 10.421752 6.409337 8.509206 13.460890 12.985244 5.395562 4.692114 9.539362 0.000000 0.2112081 0.0608142 0.0489118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12246 NPrTT= 61896 LenC2= 10403 LenP2D= 33018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 248 RedAO= T EigKep= 4.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -956.293087158264 -955.872109564290 0.420977593974 -956.399476767837 -0.527367203547 -956.636866932409 -0.237390164572 -956.645160539127 -0.008293606718 -956.667767639764 -0.022607100637 -956.670081902607 -0.002314262843 -956.670539192746 -0.000457290139 -956.670580509313 -0.000041316567 -956.670587935408 -0.000007426095 -956.670589565427 -0.000001630019 -956.670589768852 -0.000000203425 -956.670589811409 -0.000000042557 -956.670589813911 -0.000000002502 -956.670589814191 -0.000000000280 -956.670589814265 -0.000000000074 -956.670589814254 0.000000000011 -956.670589814 17 9.378395185254e+02 -5.473260290134e+03 1.954393630947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206108 IEndB= 206108 NGot= 402653184 MDV= 402525469 LenX= 402525469 LenY= 402463524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.83901974e-01 -1.10123121e+00 -3.47394377e-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 53 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016643715 -0.002147563 -0.009876494 0.000357055 0.013805032 0.004931795 0.028022802 -0.031645682 0.010274617 0.024381678 -0.004639011 0.021163743 -0.022165904 0.015082808 -0.032478180 -0.005597816 0.025590220 0.011835297 -0.022841602 0.005000071 -0.002495193 0.015847866 -0.014869996 -0.006120714 0.013673603 0.003496615 0.011975146 -0.034263573 0.005375535 -0.009896965 0.015562598 0.001303235 -0.006899911 0.007542064 -0.007315034 0.008459655 -0.025587195 0.008133283 -0.003641268 -0.000701636 0.008355654 -0.015947267 0.003595469 -0.010434071 0.014161699 -0.013626167 -0.014453410 0.014128049 -0.004779428 -0.003746350 -0.001365622 -0.002794716 0.017485421 0.011097290 0.010268997 -0.013950306 -0.009163228 -0.012069407 -0.017750797 0.002302966 -0.010617135 -0.002465371 0.004778484 0.012089558 0.009432329 -0.003778315 -0.006082924 0.000450146 0.005693898 -0.003575903 0.004035631 -0.005206117 0.006271117 -0.002811212 0.003008823 -0.003163430 0.002687455 -0.004551354 -0.005225904 -0.002247360 0.003065674 0.006947681 0.000951494 -0.001141869 0.004865987 -0.002807519 0.003565907 -0.001631850 -0.003361687 0.011421030 -0.007525237 0.008665410 -0.010084732 -0.004006995 -0.000512873 0.000640805 -0.000696921 -0.003660392 -0.001402640 0.001398325 0.009199842 -0.007803055 0.019485228 -0.000231547 -0.010651955 0.034263573 0.011722733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.701509942997 -956.701535504183 -0.000025561187 -956.701534881147 0.000000623037 -956.701535731855 -0.000000850708 -956.701535756797 -0.000000024942 -956.701535774240 -0.000000017442 -956.701535774853 -0.000000000613 -956.701535774902 -0.000000000049 -956.701535774925 -0.000000000023 -956.701535775 9 9.363139012613e+02 -5.392180960093e+03 1.914943526422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206108 IEndB= 206108 NGot= 402653184 MDV= 402525469 LenX= 402525469 LenY= 402463524 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818925 -18.815193 -18.812368 -18.773291 -13.988654 -10.042642 -10.001793 -9.988836 -9.978606 -9.977573 -9.971584 -9.958454 -9.936515 -9.935719 -9.923317 -9.919083 -9.918022 -9.916954 -9.916756 -9.912901 -1.024557 -0.996683 -0.995747 -0.943770 -0.823755 -0.813722 -0.790421 -0.732561 -0.726928 -0.703185 -0.689802 -0.666035 -0.661261 -0.643911 -0.622363 -0.587882 -0.571339 -0.559869 -0.546748 -0.531039 -0.519142 -0.500376 -0.489928 -0.463792 -0.447854 -0.435548 -0.432757 -0.422549 -0.416930 -0.404888 -0.401344 -0.396421 -0.393817 -0.389164 -0.382120 -0.376271 -0.367039 -0.360764 -0.351609 -0.345110 -0.339367 -0.331233 -0.327753 -0.322948 -0.313681 -0.301909 -0.295016 -0.288634 -0.281241 -0.267242 -0.253413 -0.242197 -0.239209 -0.236534 -0.229073 -0.220878 -0.200429 -0.188065 -0.100569 -0.070488 -0.063136 -0.059958 -0.054041 -0.047254 -0.036663 0.010296 0.022163 0.033123 0.035582 0.043763 0.051652 0.054167 0.057404 0.058781 0.066924 0.073032 0.083804 0.097137 0.106192 0.111557 0.119776 0.125675 0.136285 0.140388 0.143551 0.150327 0.152966 0.157375 0.160813 0.167578 0.175132 0.180745 0.189651 0.199117 0.205593 0.211573 0.212917 0.227501 0.236563 0.251764 0.257388 0.275158 0.282375 0.287370 0.298875 0.304713 0.308357 0.315912 0.323599 0.328922 0.332832 0.339666 0.341477 0.349071 0.349905 0.354458 0.358911 0.367709 0.374265 0.377148 0.380512 0.387945 0.390013 0.399027 0.403821 0.405586 0.412829 0.418427 0.423743 0.431731 0.443884 0.450488 0.458778 0.465519 0.470401 0.473475 0.480454 0.492319 0.495791 0.507673 0.519690 0.529474 0.536933 0.555340 0.557070 0.583428 0.593977 0.603601 0.614521 0.616789 0.636174 0.636923 0.641945 0.658727 0.675786 0.689876 0.708023 0.714019 0.723753 0.733629 0.743650 0.762091 0.772910 0.779782 0.789042 0.805829 0.811425 0.828465 0.839338 0.861336 0.869262 0.889387 0.902652 0.914389 0.920982 0.926878 0.957983 0.968015 0.981444 0.987808 0.991194 1.000293 1.015235 1.031238 1.032763 1.046114 1.057975 1.085691 1.102820 1.127227 1.131293 1.172220 1.179577 1.208743 1.224032 1.245004 1.290424 1.307897 1.375251 1.381076 1.456095 1.482688 1.643900 1.715618 1.721940 1.809973 12.759275 13.695580 22.239162 22.297849 22.402548 22.491547 22.513749 22.546811 22.568353 22.584561 22.612139 22.630354 22.658474 22.664970 22.709673 22.754001 22.772925 31.464436 41.461342 41.510645 41.534387 41.566954 29.115755 29.115467 29.116099 29.117077 22.049231 15.956902 15.956445 15.956758 15.957057 15.956909 15.956906 15.959084 15.953814 15.953820 15.955556 15.954156 15.954815 15.954321 15.954662 15.956104 2.512942 2.551820 2.563559 2.848006 1.766138 1.568445 1.548799 1.341046 1.622088 1.656143 1.606185 1.707993 0.904684 0.893868 1.680844 1.716194 1.389297 1.523811 1.804849 1.732988 1.465750 1.352499 1.255762 1.497854 1.318919 1.379125 1.424517 2.306711 1.476359 1.325324 1.538018 1.174643 1.221778 1.301801 1.471190 1.314509 1.515358 1.606803 1.598217 1.836698 1.823415 1.637502 1.506331 1.521059 1.458405 1.641650 0.987558 1.567479 2.360627 0.637115 0.883923 2.155377 1.355772 0.627585 1.187901 1.122456 1.775326 1.734998 1.313072 1.396606 1.293288 2.198557 1.642545 1.557228 1.761371 0.839036 1.014742 0.273945 0.337170 0.577834 0.399276 1.465903 1.009486 1.073740 1.307678 1.718574 1.788097 1.501093 1.183039 1.418823 1.517065 1.818048 1.383081 1.690311 1.423804 1.620821 1.674432 1.505573 1.546774 1.365252 2.048077 1.888164 1.399767 1.006849 1.050839 1.675180 1.479429 1.836503 1.359416 1.878908 1.223719 1.529902 1.389480 1.483653 1.561018 1.440351 1.398052 1.692106 1.556568 1.544131 1.521154 1.692813 1.762475 1.992771 1.497320 1.890714 1.897239 2.009368 1.875877 1.978168 2.334567 1.916145 2.063672 2.460499 1.734245 1.720226 1.569077 1.764716 2.014711 1.876870 2.011253 2.185367 2.030275 1.820048 2.205281 2.546892 1.680980 2.292042 2.131956 1.995938 1.820208 2.009339 2.048903 2.225193 2.451373 2.764718 2.698748 2.478530 2.985013 3.211895 2.027971 2.201018 2.179999 2.169181 2.002548 2.390145 2.036313 2.365420 2.266254 2.380406 1.589707 2.123956 1.417166 2.471742 2.173955 2.740470 2.960930 2.964868 2.671097 2.627662 2.607672 2.767785 2.718914 2.942941 2.777738 2.750803 2.683577 2.995953 2.823916 2.665115 2.590489 2.885635 2.844017 2.580911 2.786703 3.008373 2.881470 2.886244 2.213943 2.685841 2.585039 2.773712 2.707023 2.634889 2.481757 2.685386 2.842894 2.847655 2.861738 2.840506 3.051174 3.160255 4.816630 5.141196 5.142292 5.447457 2.828283 2.957292 57.387617 57.409274 57.406452 57.394930 57.406944 57.338542 57.408008 57.396854 57.388137 57.393268 57.385196 57.386368 57.397459 57.382054 57.383456 80.073039 105.852965 105.845049 105.841518 105.839422 9.363139012613D+02 PT6726.200S 2017-06-19T12:04:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 I I O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.168750 0.158778 -0.276795 -0.390594 -0.216933 -0.379641 -0.506284 -0.659582 -0.213106 0.548479 -0.377456 -0.408027 0.298501 -0.381496 -0.377356 0.168350 0.363503 -0.299314 -0.340987 -0.584297 -0.521540 0.650683 0.224682 0.239865 0.275592 0.238594 0.243517 0.264009 0.258678 0.263572 0.269705 0.301099 0.282790 0.384025 0.330236 0.00000 -10.04264 -10.00179 -9.98884 -9.97861 -9.97757 -9.97158 -9.95845 -9.93652 -9.93572 -9.92332 -9.91908 -9.91802 -9.91695 -9.91676 -9.91290 -1.02456 -0.99668 -0.99575 -0.94377 -0.82375 -0.81372 -0.79042 -0.73256 -0.72693 -0.70318 -0.68980 -0.66604 -0.66126 -0.64391 -0.62236 -0.58788 -0.57134 -0.55987 -0.54675 -0.53104 -0.51914 -0.50038 -0.48993 -0.46379 -0.44785 -0.43555 -0.43276 -0.42255 -0.41693 -0.40489 -0.40134 -0.39642 -0.39382 -0.38916 -0.38212 -0.37627 -0.36704 -0.36076 -0.35161 -0.34511 -0.33937 -0.33123 -0.32775 -0.32295 -0.31368 -0.30191 -0.29502 -0.28863 -0.28124 -0.26724 -0.25341 -0.24220 -0.23921 -0.23653 -0.22907 -0.22088 -0.20043 -0.18807 -0.10057 -0.07049 -0.06314 -0.05996 -0.05404 -0.04725 -0.03666 0.01030 0.02216 0.03312 0.03558 0.04376 0.05165 0.05417 0.05740 0.05878 0.06692 0.07303 0.08380 0.09714 0.10619 0.11156 0.11978 0.12568 0.13629 0.14039 0.14355 0.15033 0.15297 0.15738 0.16081 0.16758 0.17513 0.18075 0.18965 0.19912 0.20559 0.21157 0.21292 0.22750 0.23656 0.25176 0.25739 0.27516 0.28237 0.28737 0.29887 0.30471 0.30836 0.31591 0.32360 0.32892 0.33283 0.33967 0.34148 0.34907 0.34991 0.35446 0.35891 0.36771 0.37426 0.37715 0.38051 0.38794 0.39001 0.39903 0.40382 0.40559 0.41283 0.41843 0.42374 0.43173 0.44388 0.45049 0.45878 0.46552 0.47040 0.47347 0.48045 0.49232 0.49579 0.50767 0.51969 0.52947 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.03854 0.96722 0.77681 1.01523 1.03570 0.40088 0.76969 0.80784 0.01197 0.02031 0.02453 1.03598 0.95987 1.06793 0.70762 1.04869 0.81374 0.31287 0.82840 0.03799 0.00943 0.03056 1.13227 0.85941 0.93965 0.90896 0.98200 1.16863 1.29813 0.18228 0.36929 0.46078 1.13239 0.85932 0.95759 0.88748 1.15941 1.09774 1.18360 0.39631 0.31895 0.40941 1.13254 0.85915 0.97637 0.85272 1.11901 1.19014 1.06624 0.40876 0.38543 0.25638 1.13231 0.85940 0.95003 0.90199 1.01295 1.15636 1.28697 0.21443 0.38160 0.49374 1.15923 0.83127 0.82607 0.75959 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0.19681 0.20184 1.17448 0.81403 0.73480 0.70760 0.79712 0.89197 0.85053 0.15644 0.04653 0.29465 1.17447 0.81399 0.73494 0.73182 0.90431 0.79836 0.83751 0.10858 0.09058 0.27935 1.17438 0.81401 0.76967 0.29378 0.84537 0.85659 0.84708 -0.09720 -0.17696 0.12220 0.51229 0.27141 0.51045 0.26034 0.51429 0.22365 0.51392 0.23279 0.51584 0.25021 0.51244 0.22101 0.51145 0.23175 0.50072 0.21927 0.49576 0.21391 0.50917 0.19660 0.50828 0.21152 0.47212 0.14916 0.47307 0.17858 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 I I O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.131279 0.146915 -0.301397 -0.402210 -0.246753 -0.389778 -0.572792 -0.602968 -0.187384 0.516718 -0.390073 -0.385097 0.326200 -0.364873 -0.382940 0.204039 0.354112 -0.296852 -0.355161 -0.468146 -0.473920 0.551088 0.216297 0.229213 0.262061 0.253292 0.233948 0.266544 0.256800 0.280013 0.290325 0.294229 0.280196 0.378727 0.348348 0.00000 -3.68994224e-01 -1.02215120e+00 -3.04340327e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9379 -2.5980 -0.0077 2.7622 -137.1689 -158.1653 -159.9538 7.0892 -7.8500 -0.3478 14.5937 -6.4027 -8.1911 7.0892 -7.8500 -0.3478 -360.7981 -84.7203 18.6477 -152.1451 -157.6079 -33.1859 -138.6454 -50.6361 29.6153 5.5812 -13694.5540 -3038.4168 -691.3223 137.8877 46.5134 -313.2814 -91.3571 317.0360 -160.8359 -3287.2473 -2781.5400 -664.6691 -63.9440 38.9397 -37.0028 0 -956.7015358 6.779E-9 1.378E-5 10.850091,-4.7602179,-6.0898731,5.2706597,-5.8362716,-0.2585816 C01 [X(C15H13I2N1O4)] -0.3689942 -1.0221512 -0.0030434 @ -0.000000271 -0.000006053 -0.000003207 0.000002614 -0.000000978 0.000001932 -0.000008311 0.000011015 -0.000033039 -0.000021364 -0.000018733 -0.000030353 -0.000007758 0.000009170 -0.000030196 0.000005725 0.000017792 0.000001694 0.000025229 -0.000008670 -0.000006351 0.000000790 0.000000835 0.000001337 -0.000040840 -0.000016788 0.000004287 -0.000005708 0.000023592 -0.000018108 -0.000003446 -0.000011045 0.000002641 0.000015013 -0.000007020 0.000011318 0.000031113 -0.000003140 0.000011290 -0.000000771 -0.000003438 -0.000004064 -0.000019683 -0.000002611 0.000004187 0.000037189 0.000027493 0.000064059 -0.000025487 -0.000013077 0.000019106 0.000000288 -0.000003410 -0.000004446 0.000012852 0.000002946 -0.000002336 0.000002709 -0.000026609 -0.000005159 0.000015229 0.000001096 -0.000004536 -0.000018853 -0.000002159 0.000007141 -0.000000560 0.000002711 -0.000005070 0.000002649 0.000003711 -0.000002733 0.000002770 0.000003186 0.000005421 -0.000000566 0.000005920 0.000001537 -0.000003509 0.000002031 0.000001098 0.000001220 0.000002853 0.000000846 0.000001882 -0.000000269 -0.000000642 0.000000605 0.000011137 0.000006384 -0.000000096 0.000011658 0.000007174 0.000000814 0.000000156 -0.000000677 -0.000003569 -0.000004511 -0.000002729 0.000002136 -0.000000030 0.000004389 -0.000000034 -0.000008760 -0.000002197 511.97373999999974 AuxInfo=1/0/N:11,12,14,15,8,18,19,10,13,17,21,20,9,22,16,2,1,7,6,4,5,3/E:(1,2)(3,4)(6,7)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1/rA:35IIOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s10;s3;s11s13;s12s13;s4s5s9;s3;s17;s17;s1s19;s2s18;s6s20s21;s8;s8;s9;s11;s12;s14;s15;s7;s7;s18;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000093328 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H13I2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 511.97373999999974 0 1 AuxInfo=1/0/N:11,12,14,15,8,18,19,10,13,17,21,20,9,22,16,2,1,7,6,4,5,3/E:(1,2)(3,4)(6,7)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1/rA:35IIOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s10;s3;s11s13;s12s13;s4s5s9;s3;s17;s17;s1s19;s2s18;s6s20s21;s8;s8;s9;s11;s12;s14;s15;s7;s7;s18;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7337.inp" -scrdir="/scratch/" chk=000093328-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 000093328 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 35 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000045 0.107722 0.029193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.126190e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.2220071150 248 570 248 78 78 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 35 35 35 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 0 511.97373999999974 AuxInfo=1/0/N:11,12,14,15,8,18,19,10,13,17,21,20,9,22,16,2,1,7,6,4,5,3/E:(1,2)(3,4)(6,7)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1/rA:35IIOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s10;s3;s11s13;s12s13;s4s5s9;s3;s17;s17;s1s19;s2s18;s6s20s21;s8;s8;s9;s11;s12;s14;s15;s7;s7;s18;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.157999 0.000000 5.478395 5.564086 0.000000 10.696751 6.530304 6.171456 0.000000 11.363988 7.629102 7.052695 2.321410 0.000000 3.328433 3.181896 5.640688 9.026197 9.871889 0.000000 13.067362 9.784968 8.005085 3.431714 2.929282 11.949767 0.000000 10.887430 8.582499 5.774083 3.469591 3.109583 10.220417 2.559675 0.000000 11.638298 8.497940 6.562705 2.431351 2.466645 10.561599 1.468575 1.577424 0.000000 9.415918 7.479916 4.255718 3.534107 3.700955 8.876878 3.907935 1.518730 2.597734 0.000000 8.446469 6.532456 3.759853 3.701095 3.609113 7.806477 4.773684 2.556954 3.472807 1.419442 0.000000 9.140245 7.623834 3.701546 4.208009 4.932678 8.835087 4.718424 2.556285 3.414845 1.419430 2.435304 0.000000 6.729529 5.862652 1.423457 5.002951 5.759872 6.537591 6.603590 4.354090 5.173142 2.835957 2.433340 2.432922 0.000000 7.055122 5.654386 2.492449 4.474631 4.770252 6.558314 6.081089 3.860184 4.702137 2.468596 1.411103 2.824995 1.413144 0.000000 7.880084 6.892458 2.402500 4.900470 5.841319 7.762418 6.034393 3.857857 4.655569 2.466383 2.822183 1.410089 1.410548 2.456734 0.000000 11.159159 7.452621 6.500308 1.392110 1.252412 9.731723 2.404928 2.531591 1.528497 3.064189 3.326916 4.079961 5.182582 4.452996 5.041266 0.000000 4.425548 4.419440 1.412659 6.502297 7.395951 4.231204 8.768554 6.668955 7.313322 5.178448 4.395040 4.852754 2.463706 3.009082 3.649290 6.969565 0.000000 4.971087 3.086048 2.483936 5.801598 6.846007 3.713596 8.489725 6.680733 7.049090 5.295470 4.430816 5.159064 3.007522 3.199609 4.154493 6.455324 1.414918 0.000000 3.097078 4.965598 2.396289 7.887497 8.663837 3.767147 10.092992 7.900342 8.648853 6.402323 5.565799 6.055033 3.651461 4.155177 4.796203 8.312174 1.410745 2.456434 0.000000 2.158017 4.417894 3.687249 8.560841 9.345976 2.486219 11.038381 8.965661 9.599457 7.501682 6.543866 7.263968 4.846241 5.151661 6.047081 9.082079 2.425597 2.813072 1.406658 0.000000 4.432418 2.140581 3.748895 6.712245 7.708863 2.412116 9.610524 7.923450 8.204039 6.593036 5.620283 6.546033 4.389515 4.425768 5.560681 7.439787 2.434886 1.406545 2.825027 2.429780 0.000000 3.103600 3.089906 4.252584 8.076327 8.947125 1.388792 10.854781 9.011139 9.436945 7.620280 6.601551 7.512388 5.182304 5.298891 6.405338 8.727709 2.843583 2.468351 2.475715 1.422357 1.421441 0.000000 11.497991 9.517838 6.242309 4.348113 4.090668 11.045960 2.752345 1.106839 2.166242 2.171114 3.413488 2.722553 4.866154 4.602508 4.110645 3.462076 7.289434 7.443718 8.478193 9.633171 8.746357 9.788471 0.000000 11.108447 8.865700 6.271801 3.927949 2.848432 10.446156 2.774378 1.106509 2.177022 2.174199 2.706295 3.431707 4.869209 4.101254 4.615439 2.743186 7.069980 7.073435 8.232644 9.245331 8.239737 9.281696 1.786505 0.000000 11.594527 8.405995 6.390323 2.423482 3.316026 10.509982 2.105480 2.201179 1.102862 2.820792 3.858266 3.179513 5.071736 4.883015 4.357371 2.146497 7.189423 6.920146 8.557120 9.528633 8.108742 9.366541 2.522049 3.087943 0.000000 8.895136 6.718082 4.653120 3.752972 3.032834 8.091425 4.677972 2.761596 3.563294 2.178793 1.096630 3.431479 3.425021 2.168290 3.918755 3.142049 5.090406 4.984804 6.189603 7.034667 6.011619 6.988205 3.733847 2.492271 4.204550 0.000000 10.042690 8.523102 4.567991 4.606888 5.418553 9.795795 4.578110 2.762741 3.462776 2.180347 3.432574 1.096881 3.423876 3.921813 2.167443 4.451731 5.783090 6.105669 6.959343 8.197133 7.496263 8.469258 2.529579 3.764096 3.026684 4.342759 0.000000 6.400866 5.132663 2.757110 5.036610 5.150495 5.818105 6.858512 4.736074 5.524140 3.458660 2.180136 3.919470 2.184071 1.094670 3.449020 5.045650 2.785899 2.876546 3.747400 4.550086 3.871347 4.634232 5.547930 4.799827 5.792100 2.499371 5.016215 0.000000 7.898505 7.313566 2.586474 5.694805 6.834302 7.996549 6.799158 4.746715 5.465148 3.464963 3.915883 2.192216 2.165007 3.438464 1.093939 5.950144 3.886127 4.524483 4.893880 6.174837 5.894137 6.636532 4.834795 5.578543 5.005777 5.012378 2.519056 4.339945 0.000000 13.636937 10.581267 8.418685 4.248515 3.936689 12.671707 1.021702 2.925008 2.118401 4.308820 5.367410 4.908698 7.026785 6.652072 6.281828 3.339447 9.299121 9.122155 10.611102 11.631444 10.306294 11.528522 2.712231 3.255904 2.429350 5.390924 4.546542 7.510007 6.939678 0.000000 13.319023 10.045767 8.430381 3.861560 2.682363 12.184129 1.023802 2.876757 2.108951 4.281262 4.940665 5.297545 7.015990 6.312802 6.595745 2.626213 9.131956 8.841049 10.418032 11.324494 9.908054 11.125599 3.171874 2.678119 2.992366 4.623073 5.282359 6.982767 7.445112 1.718056 0.000000 6.063586 3.151095 2.744729 4.751831 5.962034 4.585817 7.555961 5.923307 6.125757 4.625177 3.869300 4.552217 2.776359 2.868901 3.741875 5.492799 2.180363 1.092654 3.445036 3.905596 2.174650 3.456688 6.723821 6.375756 5.958763 4.434674 5.468065 2.792178 4.220521 8.204680 7.943653 0.000000 3.183420 6.057111 2.586098 8.532678 9.222762 4.671262 10.457970 8.135937 9.032636 6.634360 5.898129 6.184936 3.891096 4.524670 4.897277 8.851032 2.164266 3.437468 1.091764 2.190244 3.916590 3.471798 8.600901 8.465156 8.943852 6.572545 7.026117 4.222606 4.880420 10.901663 10.787626 4.335323 0.000000 10.531324 5.962034 6.414870 0.997143 2.404283 8.614376 4.186453 4.236019 3.298102 4.198003 4.051674 4.947520 5.350512 4.686170 5.480476 1.964775 6.534345 5.665532 7.879849 8.403644 6.399812 7.778840 5.196717 4.525674 3.411866 3.939851 5.466618 5.045396 6.301339 5.078352 4.448974 4.633294 8.617111 0.000000 2.674938 4.175618 6.085313 9.922134 10.709029 0.995891 12.759433 10.927201 11.359766 9.547927 8.469661 9.463120 7.098076 7.172763 8.330908 10.580259 4.705543 4.439712 3.954153 2.555673 3.255206 1.974853 11.717884 11.135408 11.317415 8.768242 10.421751 6.409336 8.509206 13.460890 12.985244 5.395562 4.692113 9.539362 0.000000 C15H13I2NO4 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 0 511.97373999999974 AuxInfo=1/0/N:11,12,14,15,8,18,19,10,13,17,21,20,9,22,16,2,1,7,6,4,5,3/E:(1,2)(3,4)(6,7)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,21.1/rA:35IIOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s10;s3;s11s13;s12s13;s4s5s9;s3;s17;s17;s1s19;s2s18;s6s20s21;s8;s8;s9;s11;s12;s14;s15;s7;s7;s18;s19;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2112081 0.0608142 0.0489118 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= 12246 NPrTT= 61896 LenC2= 10403 LenP2D= 33018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 248 RedAO= T EigKep= 4.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -956.354409096094 -955.934183596944 0.420225499150 -956.423878745492 -0.489695148548 -956.665736541698 -0.241857796206 -956.673749035341 -0.008012493643 -956.698264841039 -0.024515805698 -956.700924335415 -0.002659494377 -956.701435085524 -0.000510750108 -956.701478374928 -0.000043289404 -956.701487259024 -0.000008884097 -956.701489273976 -0.000002014951 -956.701489508247 -0.000000234271 -956.701489564255 -0.000000056008 -956.701489566955 -0.000000002700 -956.701489568474 -0.000000001519 -956.701489568634 -0.000000000160 -956.701489568633 0.000000000000 -956.701489568637 -0.000000000004 -956.701489569 18 9.363142030875e+02 -5.392181667795e+03 1.914943968024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206512 IEndB= 206512 NGot= 402653184 MDV= 402525065 LenX= 402525065 LenY= 402463120 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652582 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 6.23D+02 1.01D+01. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.13D+02 3.06D+00. 105 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 7.33D-01 1.79D-01. 105 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 7.50D-04 2.24D-03. 92 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.58D-07 2.82D-05. 15 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.85D-11 5.79D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 4.10D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 533 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.702 7.366 239.057 -13.905 16.003 133.993 551.644 13.856 442.086 -30.172 53.153 276.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4377.200S 2017-06-19T12:22:47.000+02:00 -18.81892 -18.81519 -18.81237 -18.77328 -13.98865 -10.04264 -10.00179 -9.98883 -9.97860 -9.97756 -9.97158 -9.95845 -9.93651 -9.93571 -9.92331 -9.91907 -9.91802 -9.91695 -9.91674 -9.91290 -1.02455 -0.99668 -0.99575 -0.94377 -0.82375 -0.81372 -0.79041 -0.73256 -0.72692 -0.70318 -0.68980 -0.66603 -0.66126 -0.64392 -0.62236 -0.58788 -0.57134 -0.55987 -0.54675 -0.53104 -0.51914 -0.50037 -0.48992 -0.46379 -0.44785 -0.43554 -0.43275 -0.42255 -0.41693 -0.40488 -0.40134 -0.39642 -0.39381 -0.38916 -0.38212 -0.37627 -0.36703 -0.36076 -0.35161 -0.34511 -0.33936 -0.33123 -0.32775 -0.32295 -0.31368 -0.30190 -0.29502 -0.28863 -0.28124 -0.26724 -0.25341 -0.24219 -0.23921 -0.23655 -0.22907 -0.22087 -0.20043 -0.18806 -0.10056 -0.07048 -0.06314 -0.05996 -0.05404 -0.04725 -0.03666 0.01028 0.02215 0.03311 0.03558 0.04377 0.05171 0.05419 0.05739 0.05879 0.06690 0.07304 0.08381 0.09715 0.10620 0.11155 0.11978 0.12567 0.13630 0.14040 0.14355 0.15033 0.15297 0.15737 0.16082 0.16758 0.17513 0.18075 0.18965 0.19910 0.20560 0.21159 0.21295 0.22751 0.23658 0.25176 0.25743 0.27528 0.28247 0.28740 0.29891 0.30473 0.30839 0.31595 0.32361 0.32893 0.33282 0.33965 0.34147 0.34908 0.34994 0.35447 0.35892 0.36771 0.37428 0.37716 0.38051 0.38794 0.39004 0.39903 0.40382 0.40562 0.41284 0.41843 0.42376 0.43178 0.44389 0.45053 0.45880 0.46550 0.47042 0.47350 0.48046 0.49233 0.49579 0.50770 0.51968 0.52948 0.53694 0.55535 0.55708 0.58343 0.59398 0.60362 0.61452 0.61680 0.63617 0.63690 0.64192 0.65871 0.67579 0.68986 0.70802 0.71403 0.72377 0.73363 0.74363 0.76212 0.77289 0.77979 0.78906 0.80583 0.81144 0.82848 0.83935 0.86133 0.86929 0.88942 0.90267 0.91440 0.92100 0.92688 0.95798 0.96803 0.98147 0.98782 0.99120 1.00031 1.01522 1.03125 1.03277 1.04610 1.05798 1.08570 1.10282 1.12730 1.13126 1.17224 1.17959 1.20875 1.22405 1.24504 1.29042 1.30790 1.37527 1.38108 1.45610 1.48270 1.64390 1.71562 1.72195 1.80999 12.75926 13.69561 22.23917 22.29786 22.40255 22.49155 22.51376 22.54681 22.56836 22.58457 22.61214 22.63036 22.65848 22.66498 22.70968 22.75400 22.77293 31.46444 41.46135 41.51065 41.53439 41.56695 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 I I O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.131301 0.147010 -0.301434 -0.402234 -0.246814 -0.389790 -0.572768 -0.602979 -0.187518 0.516919 -0.390199 -0.385155 0.326258 -0.364798 -0.382987 0.204204 0.354133 -0.296728 -0.355123 -0.468236 -0.474117 0.551081 0.216322 0.229198 0.262092 0.253304 0.233922 0.266525 0.256801 0.280009 0.290328 0.294231 0.280191 0.378700 0.348355 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I I O O O O N C C C C C C C C C C C C C C C 0.131301 0.147010 -0.301434 -0.023534 -0.246814 -0.041436 -0.002431 -0.157459 0.074573 0.516919 -0.136896 -0.151232 0.326258 -0.098274 -0.126186 0.204204 0.354133 -0.002497 -0.074932 -0.468236 -0.474117 0.551081 0.00000 3.53987653e-01 -1.01539327e+00 -1.56107860e-01 3.52702206e+02 7.36568320e+00 2.39056599e+02 -1.39052593e+01 1.60026571e+01 1.33993202e+02 -5.9466 -4.6247 -0.0005 0.0003 0.0003 1.4691 4.2377 10.2419 14.2884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.6519 9.8328 14.0227 24.4332 49.1172 51.1428 61.8265 73.4155 91.0562 122.0946 150.7987 153.2974 179.6386 202.3892 211.7807 227.6682 242.0236 261.0082 272.9190 300.8599 333.5371 356.7063 369.7777 393.4654 410.9562 411.9818 444.1296 483.0615 487.4958 512.1103 527.2956 540.9122 556.6942 594.5745 615.0629 627.1357 636.0641 681.0560 705.9253 709.6431 725.2483 741.1540 767.4929 790.0518 821.6614 833.7038 845.3378 864.9177 885.0046 891.0705 942.8263 950.9369 970.5970 987.8021 1007.0524 1021.8011 1060.4460 1090.3291 1107.6001 1123.4084 1136.5052 1153.4353 1181.0628 1183.8432 1201.5607 1216.3008 1228.8797 1259.5510 1284.4036 1290.1147 1304.5589 1321.7978 1358.6052 1378.7877 1390.6655 1403.9348 1415.0326 1443.8704 1463.7746 1492.8446 1548.0737 1586.6546 1592.6204 1612.9313 1617.7082 1666.6064 2990.5477 3048.1303 3067.1772 3126.0163 3129.9501 3158.6498 3169.1257 3177.1015 3186.9360 3457.5552 3479.6879 3492.8341 3618.0025 9.6683 8.3414 6.2583 9.6385 7.5762 5.0108 4.2397 10.3441 21.7638 6.9598 10.6443 7.6236 4.9660 7.0890 1.9128 3.7129 8.0740 4.0302 2.4982 3.3255 5.8059 6.4934 3.0944 5.1712 1.1115 2.8712 4.0821 5.1614 3.2244 3.2591 3.3666 2.2844 3.8785 3.1922 3.1432 1.5833 5.2984 7.6096 5.0157 6.3837 4.6262 4.5396 3.1344 4.5380 3.2742 1.2586 2.0947 1.4661 1.4882 6.5871 1.6645 1.4569 1.3703 4.3199 2.8552 3.2579 2.6071 1.4401 1.7316 1.5577 1.3663 2.1896 1.4327 1.3939 1.8623 2.6513 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