Gaussian 09 GINC-KIMIK2019 CBGUSER 000181027 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.1663999999998 0 1 AuxInfo=1/0/N:24,22,19,20,21,16,14,23,17,18,15,12,10,9,11,13,6,8,7,4,3,5,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.1/rA:46OOOOOOOO1CCCCCCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s16;s7s15;s17;s17;s18s20;s19;s8s22;s23;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s19;s19;s20;s21;s22;s22;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10235.inp" -scrdir="/scratch/" chk=000181027.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181027 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 22 22 22 23 24 24 24 12 13 13 15 9 32 10 33 11 34 14 35 18 43 23 10 11 25 12 26 13 27 14 28 29 30 31 16 18 17 36 19 20 21 22 37 38 21 39 40 23 41 42 24 44 45 46 1.4432 1.4206 1.4387 1.3924 1.4325 0.9878 1.4271 0.9815 1.4223 0.9823 1.4301 0.9928 1.3763 0.9903 1.2105 1.5457 1.5425 1.1129 1.5396 1.1217 1.5471 1.1252 1.5393 1.1169 1.117 1.112 1.1063 1.3928 1.4157 1.4046 1.095 1.5018 1.4011 1.3982 1.5344 1.1147 1.1087 1.3995 1.0898 1.0873 1.5131 1.1188 1.1076 1.5032 1.1005 1.0976 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 13 9 10 11 14 18 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 10 10 14 1 1 1 2 2 11 6 6 6 12 12 30 2 2 16 15 15 17 16 16 19 7 7 15 17 17 17 22 22 37 17 17 21 18 18 20 19 19 19 23 23 41 8 8 22 23 23 23 44 44 45 1 2 3 4 5 6 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 13 15 32 33 34 35 43 10 11 25 11 25 25 9 12 26 12 26 26 9 13 27 13 27 27 10 14 28 14 28 28 2 11 29 11 29 29 12 30 31 30 31 31 16 18 18 17 36 36 19 20 20 15 21 21 22 37 38 37 38 38 21 39 39 20 40 40 23 41 42 41 42 42 22 24 24 44 45 46 45 46 46 119.6017 116.047 109.9559 111.7538 111.5734 108.946 111.6074 108.4817 104.1307 108.3306 112.7212 111.5646 111.2198 109.2989 110.1307 102.0896 113.1362 109.3894 112.212 111.2277 107.4623 102.943 113.1308 110.3568 111.2207 113.2331 108.3964 100.954 111.2221 112.0495 110.5164 108.9536 114.0688 102.6028 105.2235 112.7558 113.3887 110.4533 108.2913 104.1496 111.6829 111.8314 110.1197 116.2908 123.6528 119.9742 120.1257 119.0078 120.86 118.9119 119.5544 121.4937 116.6608 123.3206 119.9961 110.55 110.5419 111.6999 109.6264 109.8831 104.3653 120.7908 120.0079 119.2002 119.505 120.4112 120.0828 112.0739 110.6149 110.2723 108.7546 110.5106 104.3302 122.9283 121.9576 115.1126 111.0433 111.4651 112.3801 106.9365 107.4874 107.2563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 13 13 13 12 12 12 15 15 15 13 13 32 32 32 33 33 33 34 34 34 35 35 35 43 43 3 3 3 11 11 11 25 25 25 3 3 3 10 10 10 25 25 25 4 4 4 9 9 9 26 26 26 5 5 5 9 9 9 27 27 27 1 1 1 10 10 10 28 28 28 2 2 18 18 2 2 16 16 15 15 36 36 16 16 16 20 20 20 16 16 19 19 7 7 15 15 17 17 17 37 37 37 38 38 38 17 17 39 39 19 19 41 41 42 42 8 8 8 22 22 22 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 12 12 12 13 13 13 13 13 13 15 15 9 9 9 10 10 10 11 11 11 14 14 14 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 10 14 28 2 11 29 1 11 29 16 18 10 11 25 9 12 26 9 13 27 12 30 31 15 21 4 12 26 4 12 26 4 12 26 5 13 27 5 13 27 5 13 27 1 14 28 1 14 28 1 14 28 1 2 29 1 2 29 1 2 29 6 30 31 6 30 31 6 30 31 17 36 17 36 7 21 7 21 19 20 19 20 22 37 38 22 37 38 21 39 21 39 20 40 20 40 23 41 42 23 41 42 23 41 42 18 40 18 40 8 24 8 24 8 24 44 45 46 44 45 46 -28.2625 95.6495 -148.2099 -63.178 54.0461 177.0957 -78.5398 158.7526 34.6776 126.854 -56.4542 49.2936 169.5655 -71.9709 -66.5558 58.317 177.6757 56.1418 -68.1893 174.3179 -47.5637 75.0243 -167.7849 -174.9714 6.7559 -69.4159 167.4795 41.592 175.8109 52.7063 -73.1812 49.8364 -73.2682 160.8442 93.5278 -145.4087 -20.0763 -149.0971 -28.0336 97.2989 -22.9371 98.1264 -136.5411 -148.067 89.5807 -34.6774 -25.4236 -147.7759 87.966 98.9396 -23.4127 -147.6709 101.0393 -139.6055 -15.9321 -22.1307 97.2245 -139.1021 -146.9964 -27.6413 96.0321 48.8386 -71.7426 164.3359 173.946 53.3647 -70.5567 -60.9331 178.4857 54.5642 178.6373 -2.2811 1.8161 -179.1023 5.34 -176.3265 -178.084 0.2494 175.0989 -2.6342 -3.9655 178.3014 -69.7022 51.8681 167.6073 107.9851 -130.4446 -14.7054 1.403 -178.9893 -176.2698 3.3379 176.7429 -2.8926 -1.4747 178.8898 165.6263 44.0772 -70.8111 43.5169 -78.0322 167.0796 -70.6297 167.8211 52.9329 0.6482 -179.7152 -178.9626 0.674 -8.1937 172.243 114.4173 -65.146 -131.6225 48.8142 -10.1817 108.9402 -130.6202 169.3863 -71.4918 48.9478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15178 LenP2D= 47136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.56D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00189 0.00333 0.00382 0.00520 0.00592 0.00732 0.00848 0.01006 0.01244 0.01270 0.01349 0.01538 0.01873 0.01955 0.01989 0.02041 0.02082 0.02100 0.02113 0.02137 0.02412 0.02468 0.02678 0.02813 0.03253 0.03646 0.03975 0.04189 0.04415 0.04654 0.04739 0.04947 0.05070 0.05262 0.05329 0.05463 0.05499 0.05762 0.05983 0.06751 0.07212 0.07281 0.07348 0.07452 0.07822 0.08639 0.09232 0.09592 0.09751 0.11383 0.11729 0.12841 0.13161 0.13291 0.14117 0.15190 0.15938 0.15975 0.15999 0.16002 0.16009 0.16017 0.16047 0.16055 0.16271 0.16344 0.16464 0.17310 0.18755 0.19321 0.19986 0.21593 0.21901 0.22084 0.22431 0.23085 0.23609 0.24688 0.24901 0.25004 0.25050 0.25421 0.25807 0.26098 0.26947 0.27758 0.28233 0.29077 0.30841 0.31137 0.31177 0.31499 0.31732 0.31866 0.31961 0.32095 0.32105 0.32312 0.32557 0.32712 0.32894 0.32941 0.33295 0.33632 0.33928 0.33962 0.34099 0.34833 0.35055 0.35219 0.38497 0.39243 0.39905 0.41103 0.41158 0.41481 0.41766 0.42128 0.42543 0.44878 0.45471 0.45727 0.47036 0.48690 0.49150 0.49493 0.49815 0.50257 0.50985 0.51107 0.93703 RFO step: Lambda=-4.64807205D-08. 1 2 3 0.00114259 0.00000147 0.00000000 0.00000111 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.83859 2.77111 2.78327 2.69066 2.75387 1.87990 2.79660 1.87841 2.77320 1.87560 2.76449 1.88228 2.65851 1.86848 2.38231 2.91243 2.92350 2.11445 2.91095 2.08311 2.92473 2.07779 2.91888 2.09682 2.08101 2.09513 2.08333 2.65369 2.68820 2.68076 2.06780 2.87379 2.67388 2.66687 2.92621 2.09043 2.08777 2.67293 2.07069 2.07477 2.89058 2.10043 2.09754 2.88270 2.08091 2.09343 2.08846 2.02487 2.00772 1.87231 1.90319 1.89800 1.85211 1.93887 1.92623 1.89291 1.92527 1.95279 1.87531 1.89121 1.91713 1.93888 1.80727 1.94301 1.91107 1.94189 1.95376 1.90710 1.82953 1.96033 1.90607 1.90193 1.95301 1.89868 1.80240 1.96382 1.92331 1.91571 1.93451 1.96103 1.82661 1.89957 1.93179 1.90972 1.94170 1.94057 1.86109 1.90304 1.92193 1.89475 2.08261 2.10868 2.09083 2.12353 2.06554 2.09411 2.09110 2.05884 2.13274 2.04195 2.16054 2.08070 1.95178 1.93532 1.92973 1.88716 1.90710 1.84939 2.11204 2.08814 2.08300 2.10021 2.08933 2.09365 1.98524 1.93438 1.93337 1.87895 1.89630 1.82807 2.13016 2.12482 2.02820 1.92511 1.91190 1.94015 1.89437 1.92238 1.86853 -0.33225 1.84838 -2.40042 -1.11214 1.01742 3.08793 -1.43599 2.68210 0.58274 2.04998 -1.14153 0.72171 2.86660 -1.34792 -1.19894 0.95850 3.04452 1.03373 -1.14911 3.09786 -0.70157 1.42321 -2.79753 -3.07703 0.06537 -0.97879 -3.13381 0.99478 -3.08830 1.03986 -1.11472 1.12110 -1.03392 3.09467 1.63233 -2.49775 -0.38570 -2.52213 -0.36901 1.74303 -0.45778 1.69533 -2.47581 -2.82135 1.31776 -0.82648 -0.67877 -2.82285 1.31609 1.45815 -0.68593 -2.83017 1.56347 -2.57043 -0.45749 -0.61555 1.53374 -2.63651 -2.72997 -0.58068 1.53225 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2.76449 1.88232 2.65850 1.86848 2.38237 2.91248 2.92360 2.11442 2.91081 2.08318 2.92465 2.07778 2.91896 2.09679 2.08104 2.09514 2.08335 2.65370 2.68820 2.68072 2.06781 2.87378 2.67391 2.66689 2.92622 2.09042 2.08780 2.67292 2.07069 2.07479 2.89064 2.10047 2.09749 2.88268 2.08091 2.09343 2.08847 2.02503 2.00784 1.87209 1.90324 1.89789 1.85209 1.93889 1.92597 1.89302 1.92519 1.95294 1.87555 1.89103 1.91696 1.93911 1.80727 1.94322 1.91091 1.94175 1.95363 1.90717 1.82954 1.96031 1.90612 1.90197 1.95291 1.89868 1.80233 1.96388 1.92350 1.91561 1.93460 1.96103 1.82648 1.89963 1.93174 1.90975 1.94171 1.94065 1.86112 1.90303 1.92195 1.89462 2.08261 2.10866 2.09084 2.12354 2.06553 2.09412 2.09114 2.05884 2.13270 2.04198 2.16053 2.08067 1.95180 1.93544 1.92962 1.88700 1.90719 1.84945 2.11203 2.08815 2.08301 2.10023 2.08929 2.09366 1.98525 1.93421 1.93360 1.87868 1.89639 1.82819 2.13019 2.12487 2.02812 1.92516 1.91185 1.94006 1.89441 1.92236 1.86860 -0.33240 1.84825 -2.40070 -1.11226 1.01744 3.08790 -1.43551 2.68247 0.58308 2.05029 -1.14122 0.72102 2.86599 -1.34870 -1.19967 0.95808 3.04405 1.03556 -1.14721 3.09969 -0.70177 1.42305 -2.79777 -3.07596 0.06660 -0.97881 -3.13414 0.99460 -3.08838 1.03947 -1.11497 1.12100 -1.03434 3.09440 1.63283 -2.49726 -0.38516 -2.52178 -0.36869 1.74342 -0.45716 1.69593 -2.47515 -2.82111 1.31802 -0.82627 -0.67844 -2.82250 1.31640 1.45832 -0.68573 -2.83002 1.56330 -2.57044 -0.45751 -0.61559 1.53385 -2.63640 -2.73009 -0.58064 1.53229 0.71471 -1.43185 2.77432 2.88890 0.74234 -1.33467 -1.24558 2.89105 0.81403 3.11458 -0.02337 0.02239 -3.11556 0.04298 -3.09954 3.13442 -0.00810 3.08603 -0.02212 -0.05926 3.11577 -1.17119 0.93650 2.98259 1.93551 -2.23999 -0.19390 0.00801 -3.13496 -3.09930 0.04091 3.13497 -0.00861 -0.00563 3.13398 3.01999 0.90056 -1.12103 0.88437 -1.23505 3.02654 -1.12098 3.04279 1.02120 0.00560 -3.13400 -3.13462 0.00896 -0.08399 3.05708 2.06606 -1.07606 -2.24646 0.89461 -0.24192 1.84223 -2.37948 2.90020 -1.29883 0.76263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.007572 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.507036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 22 22 22 23 24 24 24 12 13 13 15 9 32 10 33 11 34 14 35 18 43 23 10 11 25 12 26 13 27 14 28 29 30 31 16 18 17 36 19 20 21 22 37 38 21 39 40 23 41 42 24 44 45 46 1.5021 1.4664 1.4728 1.4238 1.4573 0.9948 1.4799 0.994 1.4675 0.9925 1.4629 0.9961 1.4068 0.9888 1.2607 1.5412 1.547 1.1189 1.5404 1.1023 1.5477 1.0995 1.5446 1.1096 1.1012 1.1087 1.1024 1.4043 1.4225 1.4186 1.0942 1.5207 1.415 1.4112 1.5485 1.1062 1.1048 1.4145 1.0958 1.0979 1.5296 1.1115 1.11 1.5255 1.1012 1.1078 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 13 9 10 11 14 18 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 10 10 14 1 1 1 2 2 11 6 6 6 12 12 30 2 2 16 15 15 17 16 16 19 7 7 15 17 17 17 22 22 37 17 17 21 18 18 20 19 19 19 23 23 41 8 8 22 23 23 23 44 44 45 1 2 3 4 5 6 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 13 15 32 33 34 35 43 10 11 25 11 25 25 9 12 26 12 26 26 9 13 27 13 27 27 10 14 28 14 28 28 2 11 29 11 29 29 12 30 31 30 31 31 16 18 18 17 36 36 19 20 20 15 21 21 22 37 38 37 38 38 21 39 39 20 40 40 23 41 42 41 42 42 22 24 24 44 45 46 45 46 46 116.0162 115.0339 107.2754 109.0446 108.7476 106.1181 111.0889 110.3651 108.4557 110.3097 111.8868 107.4471 108.3582 109.8435 111.0897 103.5487 111.3261 109.4963 111.2621 111.9422 109.2689 104.8244 112.3186 109.21 108.9728 111.8992 108.7864 103.2696 112.5185 110.1975 109.7623 110.8392 112.359 104.6572 108.8371 110.6837 109.4188 111.2513 111.1867 106.6323 109.0363 110.1185 108.561 119.3246 120.8182 119.7956 121.6692 118.3467 119.9838 119.8112 117.963 122.197 116.9948 123.7901 119.2151 111.8288 110.8859 110.5655 108.1262 109.2689 105.9624 121.0112 119.6418 119.3469 120.3331 119.7095 119.9573 113.7461 110.832 110.7742 107.6558 108.6498 104.7409 122.0494 121.7433 116.2073 110.3007 109.5439 111.1625 108.5394 110.1442 107.0587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 13 13 13 12 12 12 15 15 15 13 13 32 32 32 33 33 33 34 34 34 35 35 35 43 43 3 3 3 11 11 11 25 25 25 3 3 3 10 10 10 25 25 25 4 4 4 9 9 9 26 26 26 5 5 5 9 9 9 27 27 27 1 1 1 10 10 10 28 28 28 2 2 18 18 2 2 16 16 15 15 36 36 16 16 16 20 20 20 16 16 19 19 7 7 15 15 17 17 17 37 37 37 38 38 38 17 17 39 39 19 19 41 41 42 42 8 8 8 22 22 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 12 12 12 13 13 13 13 13 13 15 15 9 9 9 10 10 10 11 11 11 14 14 14 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 10 14 28 2 11 29 1 11 29 16 18 10 11 25 9 12 26 9 13 27 12 30 31 15 21 4 12 26 4 12 26 4 12 26 5 13 27 5 13 27 5 13 27 1 14 28 1 14 28 1 14 28 1 2 29 1 2 29 1 2 29 6 30 31 6 30 31 6 30 31 17 36 17 36 7 21 7 21 19 20 19 20 22 37 38 22 37 38 21 39 21 39 20 40 20 40 23 41 42 23 41 42 23 41 42 18 40 18 40 8 24 8 24 8 24 44 45 46 44 45 -19.0366 105.9044 -137.5338 -63.7209 58.2938 176.9253 -82.2763 153.6728 33.3888 117.4551 -65.405 41.351 164.2439 -77.2298 -68.694 54.918 174.4381 59.2283 -65.8393 177.4942 -40.1972 81.5436 -160.2866 -176.3009 3.7454 -56.0807 -179.5543 56.9968 -176.9466 59.5798 -63.869 64.2342 -59.2394 177.3118 93.5254 -143.1104 -22.0991 -144.5071 -21.1429 99.8683 -26.229 97.1352 -141.8535 -161.6515 75.5019 -47.354 -38.8909 -161.7375 75.4066 83.5456 -39.301 -162.157 89.5803 -147.2747 -26.2123 -35.2683 87.8767 -151.0609 -156.4158 -33.2707 87.7916 40.936 -82.0475 158.9398 165.5126 42.5291 -76.4835 -71.3876 165.6289 46.6163 178.4519 -1.3375 1.2823 -178.5071 2.457 -177.5871 179.5835 -0.4605 176.8215 -1.2687 -3.3925 178.5173 -67.0804 53.6871 170.916 110.9262 -128.3063 -11.0774 0.4589 -179.6199 -177.5828 2.3383 179.6256 -0.4868 -0.3271 179.5604 173.0993 51.6381 -64.1803 50.7402 -70.721 173.4606 -64.1561 174.3827 58.5642 0.3237 -179.5636 -179.5976 0.5151 -4.6972 175.2603 118.5158 -61.5267 -128.5764 51.3811 -13.8623 105.5478 -136.3388 166.1801 -74.4098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1663999999998 AuxInfo=1/0/N:24,22,19,20,21,16,14,23,17,18,15,12,10,9,11,13,6,8,7,4,3,5,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.1/rA:46OOOOOOOO1CCCCCCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s16;s7s15;s17;s17;s18s20;s19;s8s22;s23;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s19;s19;s20;s21;s22;s22;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327110 0.000000 4.125234 4.041237 0.000000 3.651095 4.578657 2.912292 0.000000 3.273618 3.488183 3.115947 4.806200 0.000000 2.734566 3.678918 6.068928 4.501828 5.967569 0.000000 3.872003 2.807973 6.060922 7.041325 3.976363 5.403283 0.000000 7.575182 6.993781 9.990643 8.694669 10.344332 5.265147 8.328630 0.000000 2.784250 3.292371 1.432527 2.425676 2.447690 4.927746 5.266652 9.311917 0.000000 2.491204 3.168105 2.417663 1.427128 3.752456 3.797529 5.632747 8.080604 1.545683 0.000000 2.490849 2.373246 2.347427 3.806536 1.422342 4.958063 3.832047 9.138928 1.542516 2.571051 0.000000 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6.130503 7.004902 7.109342 3.089534 3.105682 4.666208 0.000000 1.989503 2.135551 4.552921 5.207721 2.461781 4.279161 2.147911 8.421476 3.464594 3.882964 2.239029 3.338539 1.116980 4.130125 2.582192 3.827047 4.800943 2.669619 6.138885 4.844615 3.950895 6.331624 7.716088 8.383475 3.841556 4.283155 2.850725 3.922756 0.000000 2.800589 2.578995 4.745795 3.674912 5.344839 2.068805 5.093162 5.356180 3.964246 2.764967 4.036786 2.206989 3.222097 1.111982 2.936052 2.516512 3.716150 4.309728 4.169704 4.862688 5.110810 4.007385 4.840380 5.498283 4.759720 2.397031 4.336980 3.131491 4.098278 0.000000 3.380473 4.152400 5.249903 3.117679 6.175992 2.010621 6.566878 5.768396 4.392238 2.902302 4.969799 2.204506 4.325240 1.106276 4.591781 4.153671 5.149404 5.875309 5.297444 6.312206 6.630759 4.632439 5.124036 5.300977 4.890527 2.900590 5.508182 2.527632 5.189495 1.818421 0.000000 4.644181 4.738781 0.987818 2.505478 4.011919 6.302648 6.946410 10.156181 1.998459 2.518281 3.230773 4.020981 4.419737 4.991663 6.113939 6.688113 8.092704 7.131036 8.911992 8.871663 8.457749 8.966106 9.766400 10.314658 2.421561 2.601880 3.295775 4.484237 5.365127 4.970841 5.191132 0.000000 3.743724 5.093497 3.358538 0.981489 4.856210 4.724356 7.334353 9.262048 2.683086 2.009546 4.084214 2.631037 4.470836 3.657989 6.204180 6.513651 7.795865 7.294977 8.393175 8.680039 8.469780 7.939281 8.622263 8.760648 2.483243 2.852343 4.821005 2.354458 5.350592 4.292235 3.532503 2.982224 0.000000 3.139321 3.974993 3.548776 4.755846 0.982330 5.867173 4.387533 10.563989 2.631254 3.842734 2.003875 3.952025 2.657696 5.340856 4.963671 6.134961 7.279943 5.200054 8.533177 7.437844 6.518081 8.587120 9.850889 10.361292 2.323881 4.587400 2.859048 4.159435 2.606262 5.552839 6.146411 4.317217 4.611992 0.000000 2.256953 3.239006 6.032816 4.866895 5.442931 0.992807 4.557214 5.684311 4.812109 3.949183 4.569079 2.525856 3.212525 1.988186 3.014610 2.859711 3.546770 3.830849 4.162198 4.262047 4.394859 3.572250 4.748544 5.077155 5.230182 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5.198735 9.804469 0.000000 2.520962 3.026200 2.462140 1.479898 3.767827 3.839493 5.545083 8.575964 1.541189 0.000000 2.504482 2.456961 2.438125 3.854236 1.467513 5.056753 3.754926 9.591304 1.547049 2.558560 0.000000 1.502119 3.014973 3.827616 2.490687 4.017787 2.482724 5.380535 7.749274 2.544581 1.540408 3.034137 0.000000 1.466406 1.472845 3.723778 4.228102 2.459270 3.886991 2.983488 8.243451 2.570463 2.759718 1.547698 2.517746 0.000000 2.477206 3.386767 5.007967 3.171021 5.409088 1.462904 5.878726 6.354080 3.903439 2.565372 4.298852 1.544604 3.451851 0.000000 3.132375 1.423836 5.513754 5.666048 4.694782 3.983284 2.412368 6.457461 4.645563 4.290486 3.718645 3.932217 2.443638 3.899631 0.000000 3.721685 2.440856 6.364508 5.938613 5.909142 3.511215 3.704468 5.065003 5.474620 4.743606 4.831693 4.204801 3.502240 3.630071 1.404272 0.000000 4.901030 3.754618 7.761245 7.313419 7.072260 4.332364 4.261386 4.344227 6.858014 6.142689 6.116084 5.486207 4.724435 4.776630 2.464983 1.418594 0.000000 3.999721 2.475126 6.315036 6.881745 4.897559 5.117453 1.406822 7.173449 5.494131 5.443636 4.264026 5.083044 3.101881 5.212455 1.422532 2.445576 2.856179 0.000000 5.869391 4.982106 8.794231 7.926557 8.372447 4.574851 5.780268 2.845418 7.885947 6.944600 7.344450 6.202227 5.949914 5.162070 3.846788 2.543633 1.520744 4.375941 0.000000 5.476425 4.243081 8.330283 8.272563 7.189763 5.377488 3.764101 5.348337 7.439415 6.977530 6.442208 6.342971 5.075147 5.879562 2.819991 2.428358 1.414959 2.451226 2.570574 0.000000 5.106277 3.753945 7.704831 8.091047 6.233232 5.714063 2.485779 6.691145 6.859875 6.688163 5.659428 6.179304 4.417447 6.064906 2.444367 2.809186 2.462732 1.411245 3.868997 1.414455 0.000000 5.639308 5.406844 8.990874 7.735725 8.510523 3.774953 6.466815 2.444504 7.927949 6.871915 7.544563 5.867835 6.093937 4.686953 4.446100 3.170670 2.541986 5.120830 1.548484 3.585326 4.761988 0.000000 6.902315 6.753640 10.116397 8.563131 9.890875 4.671456 7.972233 1.260667 9.093944 7.897068 8.869333 6.909730 7.469054 5.552853 5.881401 4.542085 3.915374 6.613735 2.577820 4.943409 6.208416 1.529628 0.000000 7.286082 7.607229 10.713329 8.897806 10.425457 4.786012 8.913359 2.437177 9.595553 8.360823 9.490164 7.212089 8.097718 5.847925 6.857503 5.611239 5.135249 7.621738 3.967338 6.114798 7.290262 2.593784 1.525457 0.000000 3.021427 4.116364 2.123108 2.728569 2.525684 5.181315 5.842764 10.398333 1.118917 2.159007 2.176172 2.751369 3.121158 4.252038 5.412631 6.224261 7.570182 6.196045 8.568705 8.129804 7.535949 8.447721 9.594122 9.943031 0.000000 2.987965 2.594409 2.690334 2.041957 4.236760 4.013878 5.277849 8.077964 2.173570 1.102332 2.829440 2.195343 2.886823 2.689277 3.829356 4.198977 5.609270 5.057978 6.396522 6.490526 6.266006 6.521187 7.531657 8.168597 3.077868 0.000000 3.401673 2.503684 2.438628 4.359664 2.046513 5.779997 3.530678 9.829055 2.172940 3.130367 1.099517 3.864606 2.170446 4.950927 3.739853 4.930268 6.186060 4.163931 7.472901 6.431348 5.571083 7.885325 9.220517 9.986741 3.008875 3.053563 0.000000 2.062207 4.040775 4.224443 2.659836 4.287985 2.836045 6.193667 8.399677 2.926158 2.187302 3.606915 1.109590 3.280659 2.185401 4.921313 5.185916 6.393247 5.980488 7.038760 7.222394 7.050094 6.517711 7.477895 7.571796 2.691545 3.094172 4.567564 0.000000 2.044569 2.127845 4.579088 5.278307 2.483353 4.392820 2.358723 8.520401 3.461937 3.828230 2.177467 3.407103 1.101223 4.271388 2.564966 3.750793 4.743645 2.710183 6.075114 4.803438 3.950980 6.243172 7.699597 8.322109 3.840463 3.983913 2.689864 4.019134 0.000000 2.901779 2.906594 4.941122 3.387720 5.580087 2.131111 5.526725 5.913930 4.030780 2.675084 4.298434 2.175345 3.438350 1.108694 3.356294 2.960023 4.172993 4.759765 4.573445 5.348449 5.590229 4.390070 5.282013 5.846487 4.638472 2.328973 4.720634 3.084478 4.309022 0.000000 3.411426 4.394200 5.382350 3.020009 6.189031 2.068508 6.961645 6.599172 4.405475 2.954118 5.091895 2.184634 4.441582 1.102448 4.958996 4.584413 5.665573 6.297227 5.843059 6.851013 7.123370 5.234432 5.844470 5.966980 4.643837 3.149747 5.750751 2.441789 5.303398 1.795197 0.000000 4.667783 4.666964 0.994801 2.336790 4.136232 6.319333 6.742209 10.786625 1.993574 2.483760 3.281419 3.951795 4.399396 4.999981 6.080744 6.766233 8.181907 7.019379 9.086567 8.882691 8.378953 9.210872 10.225503 10.766154 2.479322 2.725433 3.358791 4.257736 5.342551 4.957282 5.172981 0.000000 3.923948 5.037250 3.257951 0.994013 4.974450 4.696689 7.477007 9.699503 2.722390 2.034250 4.153332 2.637963 4.560378 3.481662 6.239723 6.541688 7.890961 7.402157 8.496994 8.820773 8.612574 8.162711 8.977098 9.164677 2.554872 2.879162 4.823815 2.377881 5.526552 3.965340 3.231242 2.755075 0.000000 2.989814 4.071040 3.667416 4.858995 0.992523 5.670145 4.618902 10.713791 2.674660 3.807571 2.018653 3.782626 2.677907 5.234064 5.043385 6.148192 7.290504 5.312913 8.515768 7.461281 6.586863 8.475758 9.821898 10.216012 2.322664 4.483023 2.878394 3.816247 2.662785 5.598903 5.956429 4.427433 4.739821 0.000000 2.160695 3.428119 6.078096 4.847304 5.350870 0.996060 5.117075 5.967319 4.753097 3.881113 4.565572 2.484018 3.246357 1.985266 3.374100 3.126761 3.937885 4.354980 4.451203 4.787753 4.969049 3.796037 4.937050 5.163638 4.971455 4.078390 5.301831 2.913358 3.570608 2.504694 2.856144 6.335597 4.997165 5.066899 0.000000 3.650351 2.636016 6.094922 5.255090 6.120731 2.961607 4.562701 4.765500 5.233457 4.239301 4.903892 3.730239 3.689411 2.873763 2.151395 1.094233 2.182033 3.427641 2.747537 3.426318 3.903105 3.096841 4.261980 5.256392 5.983445 3.649210 5.071652 4.717096 4.202131 2.060839 3.704448 6.344320 5.890708 6.304347 2.883879 0.000000 6.212325 5.134873 8.710332 7.742614 8.692236 4.838429 6.264326 2.633149 7.932059 6.886796 7.533283 6.320506 6.257799 5.177208 4.174903 2.818298 2.176196 4.890862 1.106206 3.340636 4.547745 2.165022 2.737811 4.210787 8.689727 6.218412 7.584214 7.208723 6.547021 4.433247 5.738093 8.914668 8.394193 8.891403 4.888347 2.708991 0.000000 6.830260 5.879276 9.787797 9.020271 9.216907 5.587047 6.288101 2.885375 8.890765 8.008753 8.253087 7.259404 6.842809 6.250239 4.633066 3.454404 2.171089 4.892493 1.104803 2.676389 4.086547 2.178877 2.858484 4.254427 9.577382 7.448696 8.334576 8.083325 6.852641 5.675890 6.930559 10.117857 9.591113 9.379716 5.410159 3.807555 1.765353 0.000000 6.489599 5.338813 9.425202 9.321481 8.212460 6.190282 4.653044 5.283715 8.529318 8.047769 7.517777 7.360010 6.141251 6.814077 3.915709 3.426187 2.176337 3.438120 2.787710 1.095762 2.172690 3.810400 4.987295 6.167120 9.201457 7.558108 7.500756 8.205373 5.807799 6.300055 7.744480 9.975077 9.861072 8.464507 5.631669 4.340498 3.618035 2.439210 0.000000 5.934238 4.645527 8.430265 9.033914 6.690572 6.704217 2.746275 7.516808 7.621533 7.600005 6.306333 7.110246 5.166253 7.095754 3.440879 3.907061 3.453676 2.175514 4.749717 2.181071 1.097923 5.648699 7.059316 8.119714 8.259715 7.213284 6.163768 7.937363 4.534862 6.659945 8.167275 9.169846 9.529390 7.068474 5.905778 5.000923 5.469129 4.777120 2.499753 0.000000 4.757044 4.774783 8.105340 6.697666 7.765738 2.700454 6.214941 3.126334 7.012682 5.891675 6.765963 4.843302 5.362716 3.608596 4.049574 2.841487 2.747362 4.954628 2.203952 3.949800 4.905341 1.111498 2.146278 2.840157 7.488625 5.615197 7.189360 5.460978 5.637577 3.405979 4.135112 8.276326 7.089125 7.681730 2.850423 2.504006 2.588014 3.106728 4.431834 5.884031 0.000000 5.703003 5.710261 9.382228 8.237248 8.523348 3.995627 6.408685 3.189022 8.220847 7.288747 7.717671 6.145892 6.201367 5.124629 4.668051 3.590934 2.842888 5.117299 2.202062 3.525573 4.629630 1.109969 2.158163 2.779769 8.648816 7.057369 8.127921 6.701445 6.173480 4.997964 5.743891 9.675405 8.575205 8.419961 3.825243 3.749849 3.094751 2.521286 3.622700 5.393172 1.759346 0.000000 5.071516 3.772989 6.763234 7.989671 4.731799 6.777085 0.988756 9.074884 6.101712 6.519823 4.613093 6.330264 3.918147 6.816371 3.254449 4.429255 4.740803 1.989422 6.248216 3.963427 2.560632 7.002147 8.508294 9.471481 6.700888 6.259826 4.342800 7.105531 3.170928 6.470540 7.907313 7.632357 8.434276 5.274020 5.919629 5.372472 6.800210 6.608860 4.681728 2.400258 6.871404 6.851506 0.000000 8.187222 8.474765 11.430587 9.462953 11.352646 5.594741 9.904415 2.583573 10.367665 9.056596 10.362487 7.973587 9.017997 6.538669 7.775974 6.483151 6.022828 8.596289 4.742808 7.047425 8.267225 3.517768 2.169144 1.101168 10.723052 8.834197 10.842940 8.309169 9.309568 6.509737 6.509620 11.409387 9.737024 11.146222 6.084536 6.032406 4.793085 4.967299 7.062605 9.107063 3.751749 3.830074 10.480079 0.000000 7.671197 8.082631 11.339959 9.641243 10.756050 5.309543 9.096911 3.064193 10.153704 9.013077 9.932754 7.773155 8.480294 6.519190 7.229235 6.057190 5.427257 7.825178 4.332689 6.197168 7.361462 2.969198 2.164456 1.107796 10.451638 8.877103 10.458546 8.086441 8.569519 6.587203 6.728228 11.460280 9.858913 10.509015 5.534041 5.873862 4.792942 4.428573 6.114930 8.084479 3.392202 2.738854 9.568923 1.793186 0.000000 6.551008 7.152270 10.007977 8.076632 9.749985 3.941733 8.641205 3.241362 8.849936 7.603521 8.844048 6.390516 7.500739 5.048447 6.563792 5.414937 5.197972 7.429100 4.262174 6.249020 7.284087 2.767734 2.183041 1.105167 9.116365 7.521405 9.425620 6.648989 7.776699 5.210110 5.095412 10.029050 8.266405 9.473071 4.413138 4.963338 4.519303 4.773443 6.470131 8.165103 2.578268 2.928932 9.267929 1.808917 1.779581 0.000000 0.3365627 0.1363664 0.1059345 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= 271 271 271 271 273 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15038 LenP2D= 46371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.93D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1222.64357043829 -1222.67716825965 -0.033597821359 -1223.05350116275 -0.376332903104 -1223.06245982186 -0.008958659114 -1223.11180546819 -0.049345646330 -1223.11731926519 -0.005513796996 -1223.11775576892 -0.000436503729 -1223.11780760493 -0.000051836014 -1223.11781160638 -0.000004001452 -1223.11769920503 0.000112401358 -1223.11769966742 -0.000000462393 -1223.11769962815 0.000000039272 -1223.11769987056 -0.000000242411 -1223.11769988376 -0.000000013197 -1223.11769988430 -0.000000000548 -1223.11769988448 -0.000000000178 -1223.11769988439 0.000000000093 -1223.11769988 17 1.218771988402e+03 -7.361582084398e+03 2.671405414648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55842303e-01 -3.56578081e-01 -2.12051686e+00 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 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004084673 -0.007469381 -0.029674448 -0.001777742 -0.008102104 0.015365816 -0.015915702 -0.000178323 0.018227205 -0.012522150 0.029514620 0.010597050 -0.022640863 -0.024260930 -0.009634886 0.018794584 -0.001189154 -0.017757785 -0.016806394 -0.019781803 -0.006174913 0.026450407 0.005464689 0.071414313 0.013298088 -0.004120922 0.010926599 0.006405656 -0.012347501 -0.000505785 0.006684175 -0.004366956 0.002755431 -0.000366535 0.013014554 0.006731645 -0.006751085 -0.007779028 0.002966241 -0.001541052 0.010906457 0.005435756 0.008458448 0.003148508 0.004019784 0.005042437 -0.001813065 0.000800843 0.008633253 0.003170985 0.005372314 0.003955164 0.008292494 0.001476022 0.005461572 -0.000104667 0.011894910 0.006446650 -0.002902853 -0.000348964 0.000248667 -0.000509722 -0.000430855 -0.006571331 -0.003602322 -0.001084239 -0.022208432 -0.004158241 -0.063003085 0.003889983 0.017551061 -0.005197844 0.006731039 0.001208030 -0.006907595 -0.001951554 -0.007000181 -0.010885627 0.005367383 0.012238103 -0.012220910 0.000599338 0.004602059 0.008799011 -0.006963462 0.003237209 0.011881562 -0.012406172 0.005572961 -0.000975791 -0.005378046 -0.002372297 0.003090783 -0.001370990 0.004119375 -0.000560459 -0.002203646 0.000033334 -0.008196436 0.000010330 0.003207752 -0.006318384 -0.001443728 -0.000286963 0.000753469 0.002928075 -0.004030814 0.001716447 0.000002304 0.000866136 -0.005568361 -0.001906251 -0.000205548 -0.001827119 0.003960525 -0.000069715 0.000132696 0.000486317 -0.006565230 -0.002831421 0.004601728 0.000279371 0.000846019 0.001130925 0.001479834 -0.001124319 -0.001576870 0.001514375 0.000583475 0.001205822 0.000364471 0.002905173 0.002627940 -0.004472295 -0.004380589 -0.005203481 -0.002096364 -0.003082749 0.071414313 0.011860893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.14598337062 -1223.14599932222 -0.000015951600 -1223.14599896071 0.000000361510 -1223.14599954884 -0.000000588132 -1223.14599955993 -0.000000011083 -1223.14599957241 -0.000000012481 -1223.14599957300 -0.000000000595 -1223.14599957307 -0.000000000064 -1223.14599957310 -0.000000000035 -1223.14599957 9 1.217525763160e+03 -7.267260127261e+03 2.624855763681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.809076 -18.801512 -18.798983 -18.797550 -18.772252 -18.767575 -18.765970 -18.753842 -10.015446 -9.989596 -9.981676 -9.981525 -9.978013 -9.973072 -9.972619 -9.967543 -9.955862 -9.923174 -9.921532 -9.916248 -9.914352 -9.906413 -9.902316 -9.897694 -1.001001 -0.984886 -0.968325 -0.948795 -0.948117 -0.945580 -0.932276 -0.927520 -0.791317 -0.736169 -0.729947 -0.719578 -0.690556 -0.685269 -0.657787 -0.642199 -0.611130 -0.599333 -0.580276 -0.571609 -0.551057 -0.533523 -0.511845 -0.496648 -0.489820 -0.480131 -0.470535 -0.461047 -0.453542 -0.450582 -0.443711 -0.426794 -0.419063 -0.417355 -0.411687 -0.403224 -0.401065 -0.397314 -0.388510 -0.383181 -0.377181 -0.371293 -0.366691 -0.357301 -0.353516 -0.347029 -0.342980 -0.332657 -0.329354 -0.321194 -0.311676 -0.310379 -0.305502 -0.300790 -0.298166 -0.289626 -0.288395 -0.283996 -0.274781 -0.261678 -0.255142 -0.233549 -0.232925 -0.225410 -0.221726 -0.206004 -0.194581 -0.061552 -0.048532 -0.037089 -0.011601 0.009225 0.022834 0.027173 0.045288 0.058721 0.066285 0.072494 0.078916 0.084715 0.087475 0.091461 0.097394 0.099760 0.112201 0.115003 0.121886 0.127311 0.128848 0.136061 0.138582 0.147924 0.150825 0.153367 0.155805 0.162023 0.165218 0.168382 0.172463 0.176000 0.183707 0.187560 0.189233 0.195982 0.201166 0.212285 0.217820 0.226592 0.234488 0.239594 0.246055 0.248568 0.253249 0.258499 0.263966 0.270598 0.278189 0.280979 0.296066 0.297057 0.308392 0.315017 0.322436 0.325258 0.329152 0.337087 0.340894 0.345851 0.349246 0.356651 0.363457 0.369148 0.369538 0.380774 0.386867 0.393196 0.395139 0.397976 0.402191 0.411465 0.412893 0.417849 0.424847 0.429806 0.436003 0.440762 0.457936 0.464435 0.479199 0.479978 0.491970 0.498086 0.504708 0.510081 0.522271 0.531624 0.544020 0.559233 0.568344 0.577017 0.584981 0.606185 0.624025 0.630820 0.641230 0.649898 0.656903 0.669534 0.682043 0.694885 0.711869 0.718363 0.729356 0.749816 0.758022 0.770986 0.774460 0.784958 0.804392 0.812238 0.824687 0.829604 0.839197 0.851454 0.873195 0.878634 0.882370 0.892721 0.896940 0.906971 0.928885 0.931825 0.936705 0.947866 0.970527 0.972177 0.982001 0.985877 0.997078 1.011156 1.017708 1.032907 1.049219 1.064493 1.083095 1.086283 1.090834 1.101321 1.115005 1.127153 1.137129 1.142662 1.145396 1.160306 1.165821 1.176084 1.190370 1.205175 1.231655 1.256685 1.290031 1.307104 1.312281 1.368430 1.380938 1.412696 1.465665 1.476451 1.627151 1.642733 1.672659 1.699201 1.733662 1.745897 1.809045 1.892490 22.300841 22.385315 22.423257 22.499425 22.531821 22.553501 22.573348 22.595040 22.607813 22.617221 22.621455 22.649952 22.657669 22.681928 22.702586 22.786452 41.463256 41.484164 41.499272 41.512440 41.523628 41.532720 41.554640 41.585979 29.116815 29.116878 29.116246 29.118212 29.118142 29.117764 29.118695 29.117317 15.959435 15.957773 15.955798 15.958324 15.957512 15.958278 15.955147 15.957915 15.958491 15.954662 15.955326 15.954988 15.952525 15.955576 15.956704 15.954807 2.345151 2.546060 2.456315 2.639250 2.583363 2.503108 2.636485 2.665210 1.562998 1.796082 1.577531 1.719661 1.616496 1.740355 1.545007 1.746346 1.736190 1.543606 1.677931 1.512448 1.678529 1.530909 1.517791 1.451446 1.627362 1.641874 1.609347 1.591813 1.574478 1.548387 1.404177 1.362877 1.242988 1.430099 1.477625 1.333963 1.425973 1.434068 1.538559 1.548149 1.524404 1.162855 1.377386 1.707469 1.709716 1.881832 1.527050 1.680820 1.734720 1.596028 2.122314 1.547866 1.987961 2.036063 1.650511 2.194681 1.797270 2.070771 2.236678 2.142263 2.235730 1.924243 2.200606 2.189950 2.083837 1.948817 2.127704 1.960394 1.546534 1.714040 2.053377 1.847996 1.562618 1.801878 1.669690 1.746594 1.887124 1.741932 1.556913 1.475865 1.668278 1.518071 1.390706 1.385239 1.661508 1.991327 1.277842 2.052958 1.682294 1.484943 1.412306 1.709000 1.771001 1.637653 1.403821 1.453594 1.392666 1.453125 1.411330 1.664255 2.166351 1.913785 1.884082 1.871711 1.495647 1.715406 2.086504 1.493756 1.384840 1.653569 1.611392 2.164738 1.816638 1.252245 1.603113 1.631613 1.464912 1.364776 1.530208 1.977655 1.559569 1.613402 1.696812 1.707540 1.658982 1.940374 1.810625 1.767739 2.276130 1.894484 1.831606 1.931798 2.167411 1.851506 1.925497 2.222201 2.160017 1.890386 1.900905 1.663502 2.178069 1.817569 1.967221 2.044563 2.394798 1.845929 2.211956 1.861348 1.891341 2.136830 2.049409 2.410620 2.109694 2.457262 1.885147 2.287007 1.986121 2.412865 2.215492 1.992996 2.256422 2.398935 2.474303 2.877146 2.378359 2.323334 2.410695 2.332842 2.405906 2.580120 2.437186 2.427492 2.474677 2.511301 2.470323 2.582003 2.812215 2.522470 2.644366 2.644012 2.886896 2.775248 2.788581 2.805091 3.076916 2.964468 2.933179 2.984527 2.817902 2.754163 2.977615 2.797638 2.925955 2.956439 2.800788 2.751942 2.970023 2.910496 2.845201 2.929353 2.830784 2.952299 2.633357 2.832034 2.881544 2.874624 2.838046 2.809749 2.917395 2.815989 2.882529 2.784370 2.876622 3.008546 2.838157 2.618538 2.849084 2.748710 3.042722 2.865701 2.807758 2.821362 3.149693 2.842790 3.153170 2.886099 2.965775 3.824900 5.057249 4.328494 4.989061 4.644403 5.205934 5.189486 5.139652 5.338951 57.407025 57.416351 57.414048 57.412571 57.408332 57.400717 57.407368 57.403577 57.380776 57.381110 57.405167 57.385231 57.391914 57.379405 57.398251 57.386850 105.853154 105.849473 105.848261 105.845166 105.846424 105.842271 105.840852 105.842076 1.217525763160D+03 PT8798.400S 2017-09-19T23:34:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.242235 -0.272273 -0.427506 -0.408652 -0.408128 -0.444782 -0.444380 -0.185209 -0.134261 -0.225152 -0.126785 -0.117250 -0.176346 -0.332057 0.278743 -0.508693 0.551199 0.144099 -0.575123 -0.467117 -0.369486 -0.540895 0.236738 -0.798960 0.221148 0.275728 0.298195 0.234189 0.310158 0.196007 0.245455 0.356700 0.334670 0.330381 0.368940 0.241176 0.239435 0.221423 0.244104 0.225650 0.311816 0.233205 0.368960 0.250889 0.238287 0.247996 0.00000 -18.76757 -18.76597 -18.75384 -10.01545 -9.98960 -9.98168 -9.98152 -9.97801 -9.97307 -9.97262 -9.96754 -9.95586 -9.92317 -9.92153 -9.91625 -9.91435 -9.90641 -9.90232 -9.89769 -1.00100 -0.98489 -0.96832 -0.94879 -0.94812 -0.94558 -0.93228 -0.92752 -0.79132 -0.73617 -0.72995 -0.71958 -0.69056 -0.68527 -0.65779 -0.64220 -0.61113 -0.59933 -0.58028 -0.57161 -0.55106 -0.53352 -0.51184 -0.49665 -0.48982 -0.48013 -0.47054 -0.46105 -0.45354 -0.45058 -0.44371 -0.42679 -0.41906 -0.41735 -0.41169 -0.40322 -0.40107 -0.39731 -0.38851 -0.38318 -0.37718 -0.37129 -0.36669 -0.35730 -0.35352 -0.34703 -0.34298 -0.33266 -0.32935 -0.32119 -0.31168 -0.31038 -0.30550 -0.30079 -0.29817 -0.28963 -0.28839 -0.28400 -0.27478 -0.26168 -0.25514 -0.23355 -0.23293 -0.22541 -0.22173 -0.20600 -0.19458 -0.06155 -0.04853 -0.03709 -0.01160 0.00922 0.02283 0.02717 0.04529 0.05872 0.06628 0.07249 0.07892 0.08472 0.08748 0.09146 0.09739 0.09976 0.11220 0.11500 0.12189 0.12731 0.12885 0.13606 0.13858 0.14792 0.15082 0.15337 0.15580 0.16202 0.16522 0.16838 0.17246 0.17600 0.18371 0.18756 0.18923 0.19598 0.20117 0.21228 0.21782 0.22659 0.23449 0.23959 0.24606 0.24857 0.25325 0.25850 0.26397 0.27060 0.27819 0.28098 0.29607 0.29706 0.30839 0.31502 0.32244 0.32526 0.32915 0.33709 0.34089 0.34585 0.34925 0.35665 0.36346 0.36915 0.36954 0.38077 0.38687 0.39320 0.39514 0.39798 0.40219 0.41146 0.41289 0.41785 0.42485 0.42981 0.43600 0.44076 0.45794 0.46443 0.47920 0.47998 0.49197 0.49809 0.50471 0.51008 0.52227 0.53162 0.54402 0.55923 0.56834 0.57702 0.58498 0.60619 0.62403 0.63082 0.64123 0.64990 0.65690 0.66953 0.68204 0.69489 0.71187 0.71836 0.72936 0.74982 0.75802 0.77099 0.77446 0.78496 0.80439 0.81224 0.82469 0.82960 0.83920 0.85145 0.87319 0.87863 0.88237 0.89272 0.89694 0.90697 0.92889 0.93182 0.93671 0.94787 0.97053 0.97218 0.98200 0.98588 0.99708 1.01116 1.01771 1.03291 1.04922 1.06449 1.08310 1.08628 1.09083 1.10132 1.11501 1.12715 1.13713 1.14266 1.14540 1.16031 1.16582 1.17608 1.19037 1.20518 1.23165 1.25668 1.29003 1.30710 1.31228 1.36843 1.38094 1.41270 1.46567 1.47645 1.62715 1.64273 1.67266 1.69920 1.73366 1.74590 1.80905 1.89249 22.30084 22.38532 22.42326 22.49943 22.53182 22.55350 22.57335 22.59504 22.60781 22.61722 22.62146 22.64995 22.65767 22.68193 22.70259 22.78645 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13241 0.85931 0.94245 0.92798 1.28702 0.94195 1.17495 0.47494 0.15141 0.38658 1.13234 0.85936 0.94049 0.92265 1.01625 1.31391 1.09850 0.22999 0.45718 0.31912 1.13236 0.85942 0.94670 0.92462 1.18834 1.11240 1.13669 0.41673 0.34540 0.37107 1.13239 0.85940 0.94832 0.92222 1.22639 1.07937 1.12010 0.44699 0.34390 0.34923 1.13238 0.85943 0.94928 0.91780 1.28537 1.16749 0.97865 0.49462 0.41837 0.21378 1.13235 0.85949 0.94529 0.91213 1.14958 1.11545 1.17227 0.42777 0.33690 0.40354 1.13229 0.85945 0.94596 0.90411 1.14039 1.01643 1.30037 0.39519 0.22831 0.51256 1.13255 0.85915 0.97767 0.86918 1.05184 1.24019 1.07157 0.33987 0.41956 0.25719 1.17443 0.81403 0.74032 0.53150 0.82027 0.89842 0.83520 0.09826 0.11376 0.04370 1.17441 0.81395 0.73826 0.57788 0.85645 0.75418 0.94727 0.08765 0.03078 0.24937 1.17442 0.81400 0.74504 0.56102 0.83726 0.87346 0.84731 0.00064 0.14259 0.13123 1.17448 0.81394 0.74708 0.54559 0.89734 0.74476 0.89490 0.08856 0.05804 0.14729 1.17463 0.81380 0.76181 0.61378 0.87699 0.82203 0.76642 0.08548 0.08264 0.14883 1.17440 0.81418 0.74437 0.61066 0.77755 0.96189 0.85199 0.06080 0.20260 0.09860 1.17438 0.81388 0.76349 0.32888 0.77971 0.91007 0.86103 -0.04423 -0.05963 0.19205 1.17433 0.81387 0.74832 0.57965 0.91648 0.92292 0.79334 0.08155 0.23427 0.24900 1.17439 0.81396 0.75344 0.40355 0.90303 0.90329 0.77601 -0.23775 -0.21218 0.17585 1.17440 0.81394 0.76810 0.34438 0.84871 0.85955 0.83625 0.00782 0.02212 0.20113 1.17423 0.81418 0.72005 0.69191 0.90084 0.88204 0.90072 0.17240 0.14301 0.15865 1.17439 0.81405 0.75044 0.56788 0.93140 0.90290 0.77844 0.20263 0.09345 0.23961 1.17433 0.81412 0.74410 0.53428 0.89662 0.92251 0.81456 0.00959 0.16906 0.26754 1.17427 0.81413 0.72628 0.64967 0.91230 0.87056 0.89666 0.19447 0.11183 0.15984 1.17473 0.81393 0.79719 0.34676 0.74575 0.84544 0.83097 0.10922 0.07973 0.02285 1.17421 0.81428 0.72732 0.71509 0.93013 0.90175 0.90383 0.21863 0.19275 0.19161 0.51270 0.30643 0.51191 0.19182 0.50771 0.19938 0.51495 0.26134 0.51006 0.18778 0.51671 0.29451 0.51447 0.24496 0.47966 0.16608 0.48663 0.17924 0.48917 0.17768 0.47556 0.15619 0.51396 0.23934 0.50825 0.25212 0.51291 0.26252 0.51560 0.24330 0.51261 0.26663 0.50310 0.21195 0.50687 0.25739 0.48149 0.15258 0.50568 0.24027 0.50254 0.26206 0.50469 0.25067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.278999 -0.289796 -0.433720 -0.428307 -0.417167 -0.454760 -0.435051 -0.218780 -0.069883 -0.230218 -0.126968 -0.111980 -0.146412 -0.297038 0.280381 -0.513730 0.546409 0.123595 -0.558046 -0.455170 -0.346697 -0.510003 0.233420 -0.769601 0.180868 0.296266 0.292907 0.223708 0.302157 0.188778 0.240574 0.354258 0.334130 0.333146 0.368250 0.246706 0.239630 0.224563 0.241105 0.220763 0.284956 0.235741 0.365930 0.254045 0.235399 0.244640 0.00000 -9.47926839e-02 -2.04310913e-01 -1.80156266e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2409 -0.5193 -4.5791 4.6148 -158.1470 -128.4997 -145.7692 -28.2585 -3.9330 -4.0229 -14.0084 15.6389 -1.6305 -28.2585 -3.9330 -4.0229 -36.9976 -121.9556 26.9841 7.4250 34.8826 -106.6412 -32.2471 -18.5770 -17.8123 -11.4481 -9425.9164 -2926.0369 -693.5429 -1202.6539 -573.7986 -573.3211 38.3204 -239.9185 64.9383 -2044.4919 -1567.9134 -758.3052 -267.8596 -142.5521 -175.6679 0 -1223.1459996 3.885E-9 1.55E-5 -10.4149082,11.6271701,-1.2122618,-21.0095358,-2.9240539,-2.9909 C01 [X(C16H22O8)] -0.0947927 -0.2043109 -1.8015627 @ -0.000009006 -0.000033069 0.000017693 0.000015033 -0.000037222 -0.000030205 -0.000025623 -0.000019255 0.000027824 0.000004061 -0.000045225 -0.000015704 -0.000021321 -0.000007070 -0.000000793 0.000004089 0.000022043 0.000008427 0.000011981 0.000012786 -0.000019795 0.000005867 0.000009371 0.000033126 0.000020407 0.000019881 -0.000028754 0.000003625 0.000060890 -0.000021354 0.000023722 -0.000003754 -0.000003170 -0.000051864 0.000000719 0.000019262 0.000000077 0.000030659 0.000026311 0.000028646 0.000007026 -0.000006202 -0.000014948 0.000028255 0.000009780 0.000007217 -0.000009878 0.000002540 -0.000011081 0.000010455 0.000002639 -0.000022410 -0.000013437 0.000005563 -0.000002268 -0.000006063 0.000006641 -0.000000763 -0.000005827 -0.000014174 0.000012656 0.000010139 -0.000009576 0.000005319 -0.000029700 -0.000035065 -0.000003286 0.000002609 -0.000025658 0.000002161 0.000000544 -0.000010905 -0.000013242 -0.000016944 0.000004066 0.000006465 -0.000014076 0.000011245 0.000002167 -0.000008444 -0.000001920 0.000014543 0.000001067 0.000002330 0.000003060 -0.000002511 -0.000009747 0.000000494 0.000007992 0.000010366 0.000000328 0.000003380 0.000010066 0.000013105 0.000015209 0.000003315 0.000001828 0.000000098 0.000011876 0.000010657 0.000002505 -0.000004531 -0.000007778 -0.000014604 -0.000006942 0.000001911 0.000000147 0.000000115 0.000003224 0.000013418 -0.000010014 -0.000002099 -0.000013070 0.000000135 0.000000333 0.000000256 -0.000002213 -0.000000448 -0.000001498 -0.000005435 -0.000011392 0.000008754 0.000020201 0.000001215 0.000015679 0.000004046 -0.000001158 -0.000004330 0.000007940 -0.000002922 0.000003306 0.000000875 0.000000478 -0.000001621 0.000006845 -0.000003064 0.000000413 0.000008929 320.1663999999998 AuxInfo=1/0/N:24,22,19,20,21,16,14,23,17,18,15,12,10,9,11,13,6,8,7,4,3,5,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.1/rA:46OOOOOOOO1CCCCCCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s16;s7s15;s17;s17;s18s20;s19;s8s22;s23;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s19;s19;s20;s21;s22;s22;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000181027 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H22O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.1663999999998 0 1 AuxInfo=1/0/N:24,22,19,20,21,16,14,23,17,18,15,12,10,9,11,13,6,8,7,4,3,5,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.1/rA:46OOOOOOOO1CCCCCCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s16;s7s15;s17;s17;s18s20;s19;s8s22;s23;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s19;s19;s20;s21;s22;s22;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21461.inp" -scrdir="/scratch/" chk=000181027-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 000181027 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000424 0.000085 0.092771 0.025505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.581929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.7325304317 284 664 284 91 91 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1663999999998 AuxInfo=1/0/N:24,22,19,20,21,16,14,23,17,18,15,12,10,9,11,13,6,8,7,4,3,5,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.1/rA:46OOOOOOOO1CCCCCCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s16;s7s15;s17;s17;s18s20;s19;s8s22;s23;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s19;s19;s20;s21;s22;s22;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419979 0.000000 4.224983 4.092142 0.000000 3.799442 4.442955 2.861419 0.000000 3.230766 3.660463 3.245323 4.911957 0.000000 2.738282 3.925019 6.216355 4.544640 5.962208 0.000000 4.180391 2.791231 5.906573 7.014706 4.073825 5.936172 0.000000 7.810482 7.353477 10.708783 9.194793 10.697307 5.668336 8.565340 0.000000 2.823211 3.264892 1.457286 2.472612 2.498731 4.964087 5.198735 9.804469 0.000000 2.520962 3.026200 2.462140 1.479898 3.767828 3.839493 5.545083 8.575964 1.541189 0.000000 2.504483 2.456961 2.438124 3.854236 1.467514 5.056754 3.754926 9.591305 1.547049 2.558559 0.000000 1.502119 3.014974 3.827616 2.490687 4.017787 2.482725 5.380536 7.749274 2.544581 1.540408 3.034137 0.000000 1.466406 1.472845 3.723778 4.228102 2.459271 3.886991 2.983487 8.243451 2.570464 2.759718 1.547699 2.517746 0.000000 2.477206 3.386767 5.007968 3.171022 5.409089 1.462903 5.878726 6.354080 3.903439 2.565372 4.298852 1.544605 3.451852 0.000000 3.132375 1.423836 5.513754 5.666048 4.694783 3.983284 2.412369 6.457461 4.645563 4.290486 3.718645 3.932217 2.443638 3.899630 0.000000 3.721685 2.440857 6.364509 5.938614 5.909143 3.511215 3.704469 5.065003 5.474621 4.743606 4.831693 4.204802 3.502240 3.630070 1.404272 0.000000 4.901030 3.754619 7.761245 7.313419 7.072261 4.332365 4.261386 4.344228 6.858015 6.142689 6.116084 5.486208 4.724435 4.776629 2.464983 1.418594 0.000000 3.999722 2.475126 6.315036 6.881746 4.897560 5.117453 1.406823 7.173449 5.494132 5.443636 4.264027 5.083045 3.101881 5.212455 1.422532 2.445576 2.856178 0.000000 5.869391 4.982107 8.794231 7.926558 8.372447 4.574851 5.780268 2.845418 7.885948 6.944600 7.344450 6.202228 5.949914 5.162069 3.846788 2.543632 1.520744 4.375940 0.000000 5.476426 4.243081 8.330283 8.272563 7.189764 5.377488 3.764102 5.348337 7.439415 6.977530 6.442208 6.342972 5.075147 5.879562 2.819991 2.428358 1.414959 2.451225 2.570575 0.000000 5.106278 3.753945 7.704830 8.091047 6.233233 5.714064 2.485779 6.691146 6.859876 6.688163 5.659428 6.179305 4.417447 6.064905 2.444367 2.809186 2.462732 1.411245 3.868998 1.414455 0.000000 5.639308 5.406845 8.990874 7.735726 8.510524 3.774954 6.466815 2.444504 7.927949 6.871915 7.544564 5.867836 6.093937 4.686953 4.446099 3.170670 2.541986 5.120829 1.548483 3.585327 4.761988 0.000000 6.902315 6.753640 10.116397 8.563131 9.890876 4.671456 7.972233 1.260667 9.093944 7.897068 8.869333 6.909730 7.469054 5.552852 5.881401 4.542085 3.915374 6.613735 2.577820 4.943409 6.208416 1.529628 0.000000 7.286082 7.607230 10.713328 8.897807 10.425457 4.786011 8.913359 2.437176 9.595553 8.360823 9.490164 7.212089 8.097718 5.847925 6.857502 5.611238 5.135249 7.621737 3.967338 6.114798 7.290262 2.593784 1.525456 0.000000 3.021427 4.116364 2.123108 2.728569 2.525684 5.181315 5.842764 10.398334 1.118916 2.159007 2.176172 2.751369 3.121158 4.252039 5.412630 6.224261 7.570182 6.196045 8.568704 8.129804 7.535948 8.447721 9.594122 9.943030 0.000000 2.987966 2.594408 2.690334 2.041958 4.236761 4.013878 5.277849 8.077965 2.173570 1.102333 2.829440 2.195343 2.886823 2.689277 3.829356 4.198977 5.609270 5.057978 6.396522 6.490526 6.266005 6.521187 7.531657 8.168597 3.077868 0.000000 3.401673 2.503684 2.438628 4.359664 2.046514 5.779997 3.530678 9.829055 2.172941 3.130367 1.099517 3.864606 2.170446 4.950927 3.739853 4.930268 6.186060 4.163931 7.472901 6.431347 5.571083 7.885324 9.220516 9.986741 3.008875 3.053563 0.000000 2.062206 4.040775 4.224443 2.659836 4.287985 2.836044 6.193667 8.399677 2.926158 2.187303 3.606915 1.109590 3.280659 2.185402 4.921313 5.185915 6.393247 5.980488 7.038760 7.222394 7.050094 6.517711 7.477895 7.571795 2.691545 3.094173 4.567564 0.000000 2.044570 2.127845 4.579087 5.278307 2.483353 4.392821 2.358722 8.520402 3.461938 3.828230 2.177467 3.407104 1.101223 4.271388 2.564966 3.750793 4.743645 2.710183 6.075114 4.803438 3.950980 6.243172 7.699597 8.322109 3.840463 3.983913 2.689863 4.019134 0.000000 2.901780 2.906595 4.941122 3.387720 5.580087 2.131111 5.526726 5.913930 4.030780 2.675084 4.298434 2.175345 3.438350 1.108694 3.356294 2.960024 4.172994 4.759766 4.573445 5.348450 5.590229 4.390071 5.282013 5.846486 4.638472 2.328973 4.720634 3.084478 4.309023 0.000000 3.411426 4.394200 5.382350 3.020009 6.189032 2.068508 6.961645 6.599172 4.405474 2.954118 5.091895 2.184634 4.441582 1.102449 4.958995 4.584413 5.665574 6.297227 5.843059 6.851013 7.123370 5.234433 5.844470 5.966980 4.643837 3.149747 5.750751 2.441789 5.303398 1.795197 0.000000 4.667783 4.666963 0.994801 2.336790 4.136232 6.319333 6.742208 10.786625 1.993573 2.483760 3.281418 3.951795 4.399396 4.999981 6.080744 6.766233 8.181907 7.019379 9.086567 8.882691 8.378953 9.210872 10.225503 10.766153 2.479322 2.725433 3.358791 4.257736 5.342551 4.957281 5.172981 0.000000 3.923948 5.037250 3.257951 0.994013 4.974450 4.696689 7.477007 9.699503 2.722389 2.034250 4.153332 2.637963 4.560378 3.481663 6.239723 6.541688 7.890961 7.402157 8.496994 8.820773 8.612574 8.162712 8.977098 9.164677 2.554872 2.879163 4.823815 2.377881 5.526552 3.965340 3.231243 2.755074 0.000000 2.989814 4.071040 3.667415 4.858995 0.992522 5.670145 4.618901 10.713791 2.674660 3.807570 2.018653 3.782626 2.677907 5.234064 5.043385 6.148192 7.290504 5.312913 8.515768 7.461280 6.586862 8.475758 9.821897 10.216012 2.322664 4.483022 2.878393 3.816247 2.662785 5.598903 5.956429 4.427432 4.739820 0.000000 2.160695 3.428120 6.078095 4.847305 5.350871 0.996060 5.117075 5.967319 4.753097 3.881113 4.565572 2.484018 3.246357 1.985266 3.374100 3.126761 3.937885 4.354980 4.451203 4.787754 4.969049 3.796037 4.937050 5.163637 4.971454 4.078389 5.301831 2.913358 3.570608 2.504694 2.856144 6.335597 4.997165 5.066899 0.000000 3.650351 2.636016 6.094922 5.255090 6.120731 2.961607 4.562700 4.765501 5.233457 4.239301 4.903892 3.730240 3.689411 2.873763 2.151394 1.094233 2.182033 3.427640 2.747537 3.426318 3.903105 3.096841 4.261980 5.256392 5.983444 3.649210 5.071652 4.717095 4.202131 2.060839 3.704448 6.344320 5.890708 6.304346 2.883878 0.000000 6.212326 5.134873 8.710332 7.742614 8.692237 4.838429 6.264327 2.633149 7.932059 6.886796 7.533284 6.320506 6.257799 5.177208 4.174903 2.818298 2.176197 4.890862 1.106206 3.340637 4.547746 2.165022 2.737811 4.210786 8.689727 6.218413 7.584214 7.208723 6.547022 4.433247 5.738093 8.914668 8.394194 8.891403 4.888347 2.708992 0.000000 6.830259 5.879275 9.787796 9.020271 9.216907 5.587046 6.288101 2.885374 8.890764 8.008753 8.253087 7.259404 6.842808 6.250237 4.633065 3.454403 2.171089 4.892493 1.104802 2.676389 4.086547 2.178877 2.858484 4.254427 9.577381 7.448695 8.334575 8.083324 6.852640 5.675890 6.930559 10.117856 9.591113 9.379715 5.410158 3.807555 1.765352 0.000000 6.489599 5.338813 9.425201 9.321481 8.212460 6.190282 4.653044 5.283716 8.529318 8.047769 7.517777 7.360011 6.141250 6.814076 3.915708 3.426186 2.176337 3.438119 2.787710 1.095761 2.172690 3.810400 4.987296 6.167120 9.201456 7.558108 7.500756 8.205372 5.807799 6.300055 7.744480 9.975076 9.861072 8.464506 5.631669 4.340498 3.618035 2.439211 0.000000 5.934239 4.645528 8.430265 9.033915 6.690572 6.704218 2.746276 7.516809 7.621534 7.600005 6.306334 7.110247 5.166253 7.095754 3.440880 3.907062 3.453676 2.175514 4.749717 2.181071 1.097923 5.648699 7.059317 8.119714 8.259715 7.213284 6.163768 7.937363 4.534862 6.659946 8.167276 9.169846 9.529391 7.068474 5.905779 5.000923 5.469129 4.777120 2.499753 0.000000 4.757044 4.774783 8.105339 6.697666 7.765738 2.700453 6.214941 3.126334 7.012682 5.891675 6.765963 4.843302 5.362715 3.608595 4.049573 2.841487 2.747362 4.954627 2.203952 3.949801 4.905341 1.111499 2.146278 2.840157 7.488625 5.615197 7.189360 5.460977 5.637577 3.405979 4.135112 8.276326 7.089124 7.681729 2.850422 2.504006 2.588014 3.106728 4.431834 5.884031 0.000000 5.703003 5.710262 9.382228 8.237248 8.523349 3.995627 6.408686 3.189022 8.220847 7.288747 7.717671 6.145892 6.201367 5.124629 4.668050 3.590933 2.842888 5.117299 2.202062 3.525573 4.629630 1.109968 2.158163 2.779769 8.648815 7.057369 8.127921 6.701445 6.173480 4.997964 5.743891 9.675405 8.575206 8.419961 3.825243 3.749849 3.094751 2.521285 3.622700 5.393172 1.759346 0.000000 5.071516 3.772989 6.763233 7.989671 4.731799 6.777085 0.988756 9.074884 6.101713 6.519823 4.613093 6.330264 3.918147 6.816371 3.254450 4.429255 4.740802 1.989422 6.248216 3.963427 2.560631 7.002147 8.508294 9.471481 6.700887 6.259825 4.342800 7.105531 3.170927 6.470541 7.907313 7.632357 8.434276 5.274020 5.919629 5.372471 6.800210 6.608860 4.681727 2.400258 6.871404 6.851506 0.000000 8.187221 8.474766 11.430587 9.462953 11.352646 5.594741 9.904415 2.583572 10.367665 9.056596 10.362486 7.973587 9.017997 6.538669 7.775974 6.483151 6.022828 8.596288 4.742808 7.047425 8.267225 3.517768 2.169143 1.101168 10.723052 8.834196 10.842940 8.309168 9.309568 6.509737 6.509620 11.409387 9.737024 11.146222 6.084535 6.032406 4.793084 4.967298 7.062605 9.107063 3.751749 3.830074 10.480078 0.000000 7.671197 8.082632 11.339959 9.641243 10.756051 5.309543 9.096911 3.064192 10.153704 9.013077 9.932754 7.773155 8.480294 6.519189 7.229235 6.057189 5.427257 7.825178 4.332689 6.197169 7.361462 2.969198 2.164456 1.107797 10.451637 8.877103 10.458545 8.086441 8.569519 6.587203 6.728228 11.460280 9.858913 10.509015 5.534041 5.873862 4.792941 4.428573 6.114930 8.084480 3.392202 2.738855 9.568923 1.793185 0.000000 6.551008 7.152271 10.007977 8.076632 9.749985 3.941733 8.641205 3.241361 8.849936 7.603521 8.844048 6.390516 7.500739 5.048447 6.563792 5.414937 5.197973 7.429100 4.262174 6.249021 7.284088 2.767734 2.183041 1.105167 9.116365 7.521405 9.425620 6.648988 7.776699 5.210110 5.095413 10.029049 8.266405 9.473071 4.413138 4.963338 4.519302 4.773443 6.470131 8.165103 2.578268 2.928932 9.267929 1.808916 1.779580 0.000000 C16H22O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1663999999998 AuxInfo=1/0/N:24,22,19,20,21,16,14,23,17,18,15,12,10,9,11,13,6,8,7,4,3,5,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.1/rA:46OOOOOOOO1CCCCCCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s16;s7s15;s17;s17;s18s20;s19;s8s22;s23;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s19;s19;s20;s21;s22;s22;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3365626 0.1363664 0.1059345 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= 17766 NPrTT= 90670 LenC2= 15038 LenP2D= 46371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.93D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1222.69033583054 -1222.67963030117 0.010705529363 -1223.06414728188 -0.384516980710 -1223.04474928114 0.019398000742 -1223.12309623378 -0.078346952636 -1223.14425877548 -0.021162541707 -1223.14567085792 -0.001412082432 -1223.14583964267 -0.000168784759 -1223.14585216140 -0.000012518724 -1223.14592201951 -0.000069858114 -1223.14592189803 0.000000121483 -1223.14592237583 -0.000000477800 -1223.14592261405 -0.000000238224 -1223.14592266626 -0.000000052209 -1223.14592266897 -0.000000002703 -1223.14592266909 -0.000000000120 -1223.14592266908 0.000000000001 -1223.14592267 17 1.217526362752e+03 -7.267261223020e+03 2.624856407167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518676. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 3.41D+02 6.91D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.31D+02 2.10D+00. 138 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 4.12D-01 4.41D-02. 138 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.83D-04 9.46D-04. 95 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.89D-08 1.35D-05. 5 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 2.69D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.46D-15 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 654 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.477 -5.390 214.556 -6.006 7.593 142.784 390.731 -11.492 360.691 -22.502 30.274 270.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5383.500S 2017-09-19T23:56:45.000+02:00 -18.80907 -18.80149 -18.79894 -18.79754 -18.77226 -18.76758 -18.76596 -18.75384 -10.01544 -9.98959 -9.98166 -9.98154 -9.97801 -9.97307 -9.97259 -9.96754 -9.95587 -9.92317 -9.92153 -9.91624 -9.91434 -9.90640 -9.90231 -9.89769 -1.00099 -0.98488 -0.96832 -0.94879 -0.94811 -0.94558 -0.93228 -0.92752 -0.79131 -0.73617 -0.72994 -0.71957 -0.69055 -0.68526 -0.65778 -0.64220 -0.61113 -0.59933 -0.58028 -0.57160 -0.55105 -0.53352 -0.51184 -0.49665 -0.48982 -0.48013 -0.47053 -0.46105 -0.45354 -0.45058 -0.44371 -0.42679 -0.41906 -0.41736 -0.41169 -0.40322 -0.40106 -0.39731 -0.38851 -0.38317 -0.37717 -0.37129 -0.36669 -0.35730 -0.35351 -0.34703 -0.34298 -0.33265 -0.32935 -0.32119 -0.31167 -0.31038 -0.30550 -0.30078 -0.29816 -0.28962 -0.28839 -0.28399 -0.27476 -0.26166 -0.25513 -0.23354 -0.23293 -0.22541 -0.22172 -0.20600 -0.19458 -0.06155 -0.04853 -0.03707 -0.01159 0.00924 0.02284 0.02718 0.04531 0.05873 0.06631 0.07250 0.07893 0.08472 0.08751 0.09147 0.09740 0.09976 0.11223 0.11500 0.12190 0.12734 0.12885 0.13608 0.13859 0.14792 0.15083 0.15338 0.15581 0.16202 0.16522 0.16840 0.17247 0.17601 0.18371 0.18757 0.18924 0.19599 0.20119 0.21230 0.21784 0.22660 0.23450 0.23962 0.24607 0.24857 0.25328 0.25851 0.26398 0.27063 0.27820 0.28100 0.29608 0.29708 0.30839 0.31503 0.32247 0.32529 0.32918 0.33708 0.34093 0.34585 0.34927 0.35668 0.36350 0.36919 0.36955 0.38079 0.38689 0.39320 0.39513 0.39803 0.40222 0.41147 0.41289 0.41787 0.42485 0.42985 0.43603 0.44078 0.45796 0.46446 0.47926 0.48000 0.49198 0.49809 0.50473 0.51012 0.52230 0.53168 0.54402 0.55925 0.56836 0.57704 0.58498 0.60622 0.62402 0.63082 0.64124 0.64991 0.65691 0.66954 0.68206 0.69489 0.71188 0.71837 0.72937 0.74983 0.75801 0.77099 0.77446 0.78494 0.80438 0.81227 0.82467 0.82961 0.83920 0.85146 0.87320 0.87863 0.88237 0.89271 0.89695 0.90701 0.92888 0.93183 0.93671 0.94787 0.97054 0.97217 0.98200 0.98589 0.99711 1.01117 1.01769 1.03290 1.04922 1.06448 1.08308 1.08630 1.09083 1.10132 1.11500 1.12715 1.13714 1.14266 1.14541 1.16030 1.16582 1.17610 1.19035 1.20518 1.23167 1.25670 1.29003 1.30710 1.31231 1.36843 1.38094 1.41270 1.46566 1.47646 1.62715 1.64274 1.67267 1.69919 1.73368 1.74590 1.80906 1.89250 22.30085 22.38532 22.42326 22.49942 22.53183 22.55351 22.57336 22.59504 22.60781 22.61722 22.62146 22.64996 22.65768 22.68194 22.70260 22.78646 41.46326 41.48417 41.49928 41.51244 41.52363 41.53274 41.55466 41.58600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.278984 -0.289990 -0.433685 -0.428332 -0.417206 -0.454813 -0.435099 -0.218809 -0.070065 -0.230020 -0.126655 -0.112564 -0.146328 -0.296799 0.280913 -0.514260 0.546200 0.123845 -0.557985 -0.455104 -0.346707 -0.509917 0.233472 -0.769544 0.180866 0.296300 0.292854 0.223860 0.302222 0.188704 0.240585 0.354252 0.334114 0.333135 0.368257 0.246713 0.239620 0.224551 0.241092 0.220756 0.284912 0.235713 0.365927 0.254024 0.235375 0.244604 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 23 24 O O O O O O O O C C C C C C C C C C C C C C C C -0.278984 -0.289990 -0.079433 -0.094218 -0.084071 -0.086556 -0.069171 -0.218809 0.110801 0.066280 0.166199 0.111295 0.155894 0.132490 0.280913 -0.267547 0.546200 0.123845 -0.093813 -0.214012 -0.125951 0.010708 0.233472 -0.035541 0.00000 -2.37503646e-01 9.78033201e-02 1.79753775e+00 2.44477363e+02 -5.39004019e+00 2.14556111e+02 -6.00643100e+00 7.59335214e+00 1.42784379e+02 -7.4070 0.0005 0.0007 0.0009 2.0442 4.0209 17.2571 22.6149 27.1825 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2444 22.4741 26.9110 32.9185 37.3981 61.9467 68.7079 77.7597 83.2817 103.2433 118.2499 141.9819 148.6504 154.4402 176.5275 199.5533 233.0461 236.9752 246.8822 282.5510 295.2804 309.8711 323.5330 335.2637 340.0303 348.1564 352.0491 364.4714 387.9108 418.3456 441.5296 455.9820 458.7738 470.7220 478.7951 487.2155 493.0734 501.5897 531.8616 566.1388 573.0090 578.3245 611.7645 640.6862 717.3176 719.3674 736.9586 751.7243 760.3456 793.9501 799.5234 838.4395 862.3203 888.0044 908.7133 916.0903 931.4620 932.9865 942.7148 952.2807 964.6947 972.7597 1010.2341 1022.2797 1026.5440 1043.8321 1053.5097 1067.0267 1074.8156 1081.4327 1111.5451 1116.5723 1140.5709 1153.7187 1160.0291 1171.0681 1177.7893 1178.2776 1210.7444 1223.9367 1237.3376 1257.8750 1265.4863 1267.2785 1271.8971 1282.4334 1294.6880 1299.5371 1313.0879 1329.6429 1332.4369 1335.7300 1356.0522 1357.4789 1362.6266 1368.9566 1379.3708 1385.6069 1389.4028 1390.1752 1420.5784 1439.6450 1444.5916 1456.6030 1471.8270 1475.0265 1502.8493 1594.9631 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