Gaussian 09 GINC-KIMIK2035 CBGUSER 000074914 EM64L-G09RevD.01 6-Jun-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 208.12599999999992 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s5;s5;s6;s6;s1s3;s2s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29072.inp" -scrdir="/scratch/" chk=000074914.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 000074914 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 16 16 16 16 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 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 9 15 10 16 15 16 7 11 12 17 8 13 14 18 9 19 20 10 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 1.4222 1.3522 1.4308 1.3484 1.2157 1.2158 1.5374 1.5292 1.5304 1.097 1.5373 1.5293 1.5304 1.0971 1.524 1.0979 1.0977 1.524 1.0979 1.0976 1.0949 1.0947 1.095 1.0948 1.0949 1.0955 1.0944 1.095 1.0946 1.0959 1.0949 1.0957 1.0944 1.0951 1.0945 1.0959 1.5133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 7 11 11 12 8 8 8 13 13 14 5 5 5 9 9 19 6 6 6 10 10 21 1 1 1 7 7 23 2 2 2 8 8 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 16 11 12 17 12 17 17 13 14 18 14 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 16 16 4 15 15 115.6032 115.2824 112.3851 109.8485 107.8295 109.7443 108.3452 108.5881 112.3827 109.8551 107.834 109.7432 108.3389 108.5867 113.7451 109.6801 109.6583 108.961 109.2199 105.2247 113.7415 109.6989 109.675 108.9467 109.204 105.2228 108.693 108.7 108.3244 110.7757 110.9668 109.3153 108.6939 108.5429 108.166 110.8639 111.0445 109.4512 110.7627 110.2967 112.292 107.6885 108.241 107.3857 111.1497 112.5124 109.9802 108.552 107.4495 106.9843 110.7622 110.2993 112.2845 107.6835 108.2492 107.3882 111.1489 112.5168 109.9848 108.5486 107.4358 106.9924 128.6101 108.8946 122.4953 128.9391 108.5704 122.4905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 16 16 16 10 10 11 11 11 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 11 11 11 17 17 17 13 13 13 14 14 14 18 18 18 8 8 8 14 14 14 18 18 18 8 8 8 13 13 13 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 3 3 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 9 9 9 15 15 10 10 10 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 7 23 24 3 16 8 25 26 4 15 9 19 20 9 19 20 9 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 21 22 10 21 22 10 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 2 4 2 4 -179.9985 59.3472 -59.3354 0.0023 -179.9579 -179.9974 59.3341 -59.3334 -0.0002 179.994 63.9662 -173.7352 -58.6526 -58.5206 63.7781 178.8607 -176.691 -54.3923 60.6903 54.2461 173.3682 -66.9 176.7917 -64.0862 55.6456 -64.7953 54.3268 174.0586 -51.2186 70.7617 -170.085 -175.2562 -53.2759 65.8774 66.4812 -171.5386 -52.3853 63.9747 -173.7338 -58.6335 -58.5137 63.7778 178.8781 -176.6888 -54.3972 60.7031 54.2831 173.4003 -66.8678 176.8347 -64.0481 55.6838 -64.7583 54.3589 174.0908 -51.2694 70.7092 -170.1213 -175.3076 -53.3291 65.8404 66.4388 -171.5826 -52.4131 -179.1629 -59.7981 61.8185 58.1426 177.5074 -60.876 -56.3035 63.0613 -175.3221 -179.1634 -59.9378 61.9654 58.131 177.3566 -60.7402 -56.2967 62.9289 -175.1679 179.9686 -0.0368 0.0054 -180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 7985 LenP2D= 25077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.77D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00231 0.00272 0.00316 0.00364 0.00367 0.00379 0.00404 0.00449 0.00742 0.01315 0.02286 0.02356 0.03205 0.03378 0.03422 0.03697 0.04526 0.04720 0.04810 0.04850 0.04854 0.04904 0.05034 0.05322 0.05371 0.05383 0.05423 0.05426 0.05436 0.05478 0.05529 0.05543 0.05553 0.05554 0.05866 0.06964 0.08545 0.08596 0.10937 0.11362 0.11848 0.12354 0.13465 0.13530 0.15456 0.15836 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16108 0.16273 0.17190 0.17234 0.17440 0.17922 0.20282 0.21915 0.21955 0.22283 0.23017 0.24501 0.24831 0.24998 0.25007 0.25112 0.28760 0.28817 0.29259 0.29386 0.29486 0.29493 0.29986 0.30281 0.30818 0.33317 0.33912 0.33938 0.33945 0.33995 0.34010 0.34132 0.34140 0.34170 0.34179 0.34201 0.34234 0.34247 0.34250 0.34252 0.34267 0.34275 0.34292 0.34298 0.34308 0.34438 0.35323 0.37111 0.41445 0.53537 0.55012 0.89641 0.97298 RFO step: Lambda=-3.94616808D-08. 1 2 0.00105077 0.00000049 0.00000021 0.00000003 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 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 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 2.83569 2.60888 2.83576 2.60886 2.36062 2.36062 2.94171 2.92724 2.92727 2.09739 2.94171 2.92725 2.92725 2.09739 2.88982 2.09159 2.09189 2.88983 2.09159 2.09189 2.08726 2.08702 2.08725 2.08700 2.09039 2.08914 2.09078 2.09022 2.09086 2.08919 2.09040 2.08914 2.09077 2.09022 2.09087 2.08920 2.90980 2.02149 2.02157 1.96346 1.96301 1.84423 1.93836 1.87385 1.87387 1.96345 1.96302 1.84422 1.93840 1.87382 1.87384 1.99008 1.90924 1.90875 1.89191 1.89363 1.86617 1.99008 1.90924 1.90876 1.89191 1.89365 1.86616 1.85191 1.88312 1.88111 1.97441 1.97481 1.89385 1.85187 1.88295 1.88129 1.97429 1.97492 1.89389 1.94316 1.93106 1.94831 1.88239 1.88418 1.87178 1.94304 1.94879 1.93092 1.88377 1.88269 1.87168 1.94314 1.93106 1.94832 1.88240 1.88418 1.87178 1.94302 1.94886 1.93091 1.88374 1.88268 1.87166 2.18627 1.90973 2.18696 2.18631 1.90969 2.18696 -3.11474 1.04750 -0.99441 -0.01615 3.10378 -3.11088 1.05162 -0.99035 -0.01634 3.10352 1.10008 -3.06168 -1.02322 -1.10453 1.01690 3.05536 3.13947 -1.02229 1.01618 0.91098 3.00405 -1.19605 3.12880 -1.06132 1.02177 -1.11067 0.98239 3.06548 -0.90617 1.20058 -2.99943 -3.12424 -1.01748 1.06569 1.11525 -3.06119 -0.97801 1.09934 -3.06244 -1.02398 -1.10534 1.01607 3.05453 3.13869 -1.02308 1.01538 0.91080 3.00386 -1.19623 3.12867 -1.06145 1.02164 -1.11083 0.98223 3.06533 -0.90645 1.20032 -2.99968 -3.12455 -1.01779 1.06540 1.11496 -3.06147 -0.97828 3.13194 -1.08992 1.07285 1.00096 3.06228 -1.05813 -1.01962 1.04171 -3.07870 3.13193 -1.09023 1.07260 1.00096 3.06198 -1.05837 -1.01961 1.04140 -3.07895 2.72992 -0.43341 -0.43334 2.68651 0.00003 -0.00002 0.00002 -0.00002 -0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00007 0.00003 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00000 -0.00007 0.00009 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00010 -0.00007 0.00000 -0.00005 0.00000 -0.00007 0.00009 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00009 -0.00007 -0.00001 -0.00005 0.00007 -0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00060 0.00063 0.00051 0.00001 -0.00012 -0.00019 -0.00020 -0.00031 -0.00001 -0.00007 -0.00039 -0.00049 -0.00041 -0.00041 -0.00051 -0.00043 -0.00040 -0.00050 -0.00042 0.00048 0.00043 0.00042 0.00039 0.00034 0.00033 0.00044 0.00040 0.00039 0.00011 0.00003 0.00004 0.00007 -0.00001 0.00000 0.00008 0.00000 0.00001 -0.00038 -0.00046 -0.00038 -0.00039 -0.00047 -0.00039 -0.00039 -0.00047 -0.00039 0.00058 0.00053 0.00052 0.00048 0.00043 0.00042 0.00054 0.00049 0.00048 0.00017 0.00010 0.00011 0.00014 0.00007 0.00008 0.00014 0.00007 0.00008 -0.00014 -0.00013 -0.00005 0.00001 0.00002 0.00010 -0.00005 -0.00003 0.00005 -0.00007 -0.00001 0.00005 0.00006 0.00012 0.00019 0.00001 0.00007 0.00013 0.00104 0.00098 0.00091 0.00085 2.83581 2.60883 2.83584 2.60882 2.36054 2.36054 2.94174 2.92719 2.92728 2.09740 2.94174 2.92719 2.92726 2.09741 2.88988 2.09156 2.09187 2.88989 2.09156 2.09187 2.08721 2.08700 2.08721 2.08699 2.09039 2.08914 2.09076 2.09022 2.09084 2.08919 2.09039 2.08914 2.09075 2.09021 2.09086 2.08919 2.91008 2.02159 2.02166 1.96355 1.96285 1.84425 1.93841 1.87379 1.87392 1.96354 1.96287 1.84424 1.93845 1.87377 1.87389 1.99006 1.90914 1.90886 1.89190 1.89360 1.86623 1.99006 1.90914 1.90885 1.89191 1.89360 1.86623 1.85191 1.88315 1.88106 1.97437 1.97476 1.89395 1.85186 1.88301 1.88121 1.97427 1.97485 1.89399 1.94316 1.93100 1.94840 1.88239 1.88417 1.87176 1.94305 1.94880 1.93101 1.88370 1.88268 1.87163 1.94314 1.93099 1.94841 1.88240 1.88417 1.87177 1.94303 1.94887 1.93100 1.88368 1.88267 1.87161 2.18635 1.90966 2.18695 2.18638 1.90963 2.18695 -3.11414 1.04813 -0.99389 -0.01615 3.10367 -3.11107 1.05142 -0.99065 -0.01635 3.10345 1.09969 -3.06217 -1.02362 -1.10494 1.01639 3.05494 3.13907 -1.02279 1.01576 0.91146 3.00448 -1.19563 3.12918 -1.06098 1.02210 -1.11023 0.98279 3.06587 -0.90607 1.20061 -2.99939 -3.12417 -1.01749 1.06569 1.11532 -3.06118 -0.97800 1.09895 -3.06290 -1.02436 -1.10573 1.01560 3.05414 3.13831 -1.02354 1.01499 0.91138 3.00439 -1.19571 3.12915 -1.06103 1.02206 -1.11029 0.98272 3.06581 -0.90628 1.20042 -2.99957 -3.12441 -1.01772 1.06548 1.11510 -3.06140 -0.97820 3.13180 -1.09005 1.07280 1.00097 3.06230 -1.05803 -1.01966 1.04167 -3.07866 3.13186 -1.09025 1.07265 1.00102 3.06210 -1.05819 -1.01961 1.04147 -3.07882 2.73095 -0.43244 -0.43243 2.68737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.004847 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.887528e-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 R37 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 9 15 10 16 15 16 7 11 12 17 8 13 14 18 9 19 20 10 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 1.5006 1.3806 1.5006 1.3805 1.2492 1.2492 1.5567 1.549 1.549 1.1099 1.5567 1.549 1.549 1.1099 1.5292 1.1068 1.107 1.5292 1.1068 1.107 1.1045 1.1044 1.1045 1.1044 1.1062 1.1055 1.1064 1.1061 1.1064 1.1056 1.1062 1.1055 1.1064 1.1061 1.1064 1.1056 1.5398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 10 7 7 7 11 11 12 8 8 8 13 13 14 5 5 5 9 9 19 6 6 6 10 10 21 1 1 1 7 7 23 2 2 2 8 8 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 16 11 12 17 12 17 17 13 14 18 14 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 16 16 4 15 15 115.8231 115.8276 112.498 112.4719 105.6663 111.0597 107.3635 107.3648 112.4977 112.473 105.6659 111.0622 107.3621 107.3629 114.0235 109.3914 109.3636 108.3985 108.4972 106.9235 114.023 109.3912 109.3637 108.3983 108.4981 106.9233 106.1065 107.8951 107.7798 113.1254 113.1482 108.5093 106.1043 107.885 107.7898 113.1186 113.1544 108.5122 111.3347 110.6418 111.63 107.8532 107.9553 107.2452 111.3279 111.6572 110.6335 107.9319 107.8699 107.2393 111.3338 110.6419 111.6307 107.8534 107.9553 107.2452 111.3268 111.6615 110.633 107.9305 107.8696 107.2382 125.2643 109.4193 125.3038 125.2663 109.4173 125.3037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 9 9 16 16 16 10 10 11 11 11 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 11 11 11 17 17 17 13 13 13 14 14 14 18 18 18 8 8 8 14 14 14 18 18 18 8 8 8 13 13 13 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 3 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 9 9 9 15 15 10 10 10 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 7 23 24 3 16 8 25 26 4 15 9 19 20 9 19 20 9 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 21 22 10 21 22 10 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 2 4 2 -178.4616 60.0173 -56.9754 -0.9255 177.8337 -178.2404 60.2532 -56.7428 -0.9363 177.8187 63.0299 -175.4213 -58.6259 -63.2849 58.2639 175.0593 179.8786 -58.5727 58.2227 52.1954 172.1193 -68.5286 179.2669 -60.8092 58.5429 -63.6368 56.2871 175.6391 -51.9199 68.7882 -171.8549 -179.0057 -58.2975 61.0594 63.8989 -175.393 -56.0361 62.9873 -175.4646 -58.6695 -63.3315 58.2166 175.0117 179.8339 -58.618 58.1771 52.185 172.1085 -68.5389 179.2596 -60.8168 58.5357 -63.6458 56.2778 175.6303 -51.9355 68.7731 -171.8689 -179.0236 -58.3151 61.043 63.8823 -175.4092 -56.0511 179.447 -62.4479 61.47 57.3505 175.4557 -60.6265 -58.4197 59.6855 -176.3967 179.4466 -62.4658 61.4554 57.3508 175.4385 -60.6404 -58.4196 59.6681 -176.4108 156.4127 -24.8328 -24.8287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s5;s5;s6;s6;s1s3;s2s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.494036 0.000000 2.314787 2.608106 0.000000 2.616604 2.314555 3.486528 0.000000 3.786859 7.212743 5.233391 6.247466 0.000000 7.219976 3.794600 6.247445 5.233431 10.985478 0.000000 2.394677 5.886397 4.240975 4.735763 1.537358 9.607985 0.000000 5.893152 2.401609 4.735848 4.241115 9.608083 1.537257 8.286902 0.000000 1.422231 4.669689 2.745683 4.038652 2.563726 8.458139 1.523953 7.055923 0.000000 4.677249 1.430822 4.038742 2.745768 8.458235 2.563650 7.055912 1.524025 5.961903 0.000000 4.382718 7.591864 5.452417 6.869006 1.529247 11.345540 2.548082 9.933436 3.112116 8.883581 0.000000 4.304603 7.497353 5.325770 6.814675 1.530443 11.261901 2.510670 9.836914 3.008862 8.800542 2.502430 0.000000 7.599654 4.390595 6.869195 5.452514 11.345703 1.529289 9.933533 2.547998 8.883675 3.112065 11.613278 11.812249 0.000000 7.504826 4.312620 6.814500 5.325801 11.261830 1.530373 9.836714 2.510632 8.800326 3.008772 11.812010 11.478182 2.502388 0.000000 1.352229 2.325477 1.215734 2.396848 4.903300 6.119141 3.649203 4.707940 2.348066 3.661121 5.316341 5.215848 6.612021 6.531708 0.000000 2.333200 1.348397 2.396818 1.215833 6.119240 4.903200 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85929 0.95086 0.87768 1.00186 1.20883 1.24805 0.11999 0.35554 0.44142 1.13231 0.85928 0.95155 0.87904 1.00158 1.20702 1.24729 0.12310 0.35386 0.44139 1.13250 0.85915 0.97971 0.83614 1.32324 1.07499 0.99466 0.41773 0.18956 0.35795 1.13250 0.85915 0.97965 0.83624 1.32319 1.07446 0.99522 0.41811 0.18975 0.35815 1.17431 0.81421 0.72569 0.53508 0.87234 0.89152 0.86096 0.08763 0.08790 -0.00505 1.17431 0.81421 0.72569 0.53511 0.87207 0.89165 0.86111 0.08747 0.08820 -0.00514 1.17425 0.81417 0.72467 0.62513 0.86431 0.88152 0.93724 0.05401 0.12788 0.22332 1.17425 0.81418 0.72469 0.62513 0.86419 0.88161 0.93753 0.05366 0.12758 0.22349 1.17429 0.81418 0.74709 0.60235 0.73074 0.91352 0.98752 -0.02062 0.10598 0.23725 1.17431 0.81418 0.74716 0.60524 0.72754 0.91223 0.98742 -0.01859 0.10591 0.23671 1.17422 0.81432 0.72628 0.68450 0.92324 0.91098 0.88948 0.23063 0.20317 0.16004 1.17422 0.81432 0.72595 0.68725 0.92440 0.90594 0.89282 0.23847 0.19495 0.16787 1.17422 0.81432 0.72626 0.68457 0.92325 0.91097 0.88948 0.23065 0.20298 0.15995 1.17422 0.81432 0.72593 0.68729 0.92450 0.90599 0.89279 0.23848 0.19485 0.16769 1.17447 0.81391 0.80478 0.21928 0.87611 0.87277 0.75862 0.13352 0.08796 0.15358 1.17446 0.81392 0.80473 0.21582 0.87705 0.87360 0.75944 0.13219 0.08768 0.15371 0.52219 0.25776 0.52214 0.25756 0.51673 0.25971 0.51673 0.26011 0.51669 0.25948 0.51672 0.25986 0.51929 0.24006 0.51977 0.23272 0.51911 0.23934 0.51958 0.23207 0.51557 0.26480 0.51480 0.26666 0.51632 0.27160 0.51575 0.26380 0.51649 0.26696 0.51517 0.26639 0.51558 0.26468 0.51473 0.26661 0.51633 0.27165 0.51572 0.26376 0.51653 0.26690 0.51515 0.26623 -0.0584 -0.0038 0.0061 0.0588 -71.2749 -108.7732 -96.1058 1.7901 -0.0013 -0.0015 20.7764 -16.7219 -4.0545 1.7901 -0.0013 -0.0015 -1.3235 -0.0372 1.1547 -0.0660 0.0007 0.3477 -0.0961 0.0058 -0.3903 0.3580 -9537.2598 -520.5669 -456.0376 107.9491 -0.0120 60.4045 0.0006 0.0221 0.0102 -1780.6923 -1809.4796 -154.3521 0.0345 -0.0054 29.7960 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 0 208.12599999999992 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s5;s5;s6;s6;s1s3;s2s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.540961 0.000000 2.336192 2.779804 0.000000 2.779864 2.336202 3.584376 0.000000 3.853859 7.336230 5.306287 6.458255 0.000000 7.336663 3.853862 6.457530 5.306385 11.158756 0.000000 2.421471 5.952456 4.263232 4.928473 1.556686 9.732949 0.000000 5.952853 2.421463 4.927672 4.263279 9.732780 1.556688 8.353773 0.000000 1.500584 4.796444 2.775272 4.262804 2.588453 8.643734 1.529229 7.190010 0.000000 4.796586 1.500617 4.262741 2.775417 8.643579 2.588449 7.189911 1.529231 6.162573 0.000000 4.481923 7.700778 5.555924 7.207791 1.549028 11.472009 2.582279 10.001102 3.141634 9.073588 0.000000 4.474943 7.824706 5.534156 7.006276 1.549046 11.670051 2.581903 10.222254 3.143665 9.166252 2.554119 0.000000 7.702275 4.481680 7.207308 5.557485 11.472822 1.549033 10.002134 2.582281 9.074728 3.141202 11.765109 12.156587 0.000000 7.824048 4.475243 7.005740 5.532929 11.669545 1.549033 10.221806 2.581910 9.165486 3.144134 12.155316 12.045098 2.554150 0.000000 1.380562 2.385435 1.249188 2.480860 5.010955 6.237965 3.706046 4.785105 2.441823 3.786400 5.463940 5.442607 6.789203 6.745948 0.000000 2.385474 1.380549 2.480861 1.249189 6.238107 5.010951 4.785286 3.706008 3.786369 2.441901 6.788707 6.746564 5.464682 5.441972 1.539798 0.000000 4.563434 8.091252 6.266292 6.974635 1.109891 11.860759 2.142016 10.486298 3.496220 9.317882 2.158126 2.158159 12.074737 12.348383 5.830522 6.919367 0.000000 8.091757 4.563424 6.973638 6.266353 11.860663 1.109892 10.486421 2.142013 9.318049 3.496214 12.073833 12.348735 2.158113 2.158124 6.919145 5.830480 12.614191 0.000000 2.610392 6.068492 4.620428 4.683842 2.189165 9.774636 1.106822 8.468049 2.152216 7.190159 3.528705 2.810406 10.045519 10.109738 3.913137 4.780079 2.452382 10.600753 0.000000 2.621121 5.959861 4.642785 4.893079 2.188923 9.612362 1.106981 8.284863 2.153619 7.110016 2.813381 3.528131 9.717202 10.203372 3.937050 4.823667 2.449667 10.380624 1.778701 0.000000 6.067628 2.610367 4.682600 4.618721 9.773550 2.189165 8.467050 1.106821 7.189144 2.152215 10.043706 10.109233 3.528732 2.810044 4.778979 3.911961 10.599709 2.452682 8.584734 8.534247 0.000000 5.961660 2.621110 4.892192 4.644486 9.612979 2.188926 8.285808 1.106980 7.111264 2.153632 9.716889 10.204490 2.813728 3.528102 4.824251 3.938063 10.381289 2.449356 8.536149 8.133191 1.778698 0.000000 2.119036 4.893726 2.730351 4.809067 2.908702 8.677329 2.210267 7.178230 1.104528 6.323532 2.875921 3.590389 9.100161 9.358351 2.702544 4.122593 3.883842 9.254826 3.099803 2.532396 7.173270 6.939987 0.000000 2.117443 5.038258 2.698783 4.608346 2.901496 8.870121 2.210449 7.401902 1.104401 6.426870 3.574584 2.870529 9.465265 9.267803 2.678696 4.084176 3.880226 9.514109 2.537057 3.101363 7.244100 7.422209 1.792815 0.000000 4.895307 2.118933 4.809275 2.733532 8.678086 2.908731 7.179197 2.210183 6.324671 1.104527 9.099723 9.360045 2.875440 3.591260 4.123576 2.704209 9.255600 3.883623 7.175397 6.939786 3.099737 2.532200 6.486426 6.753019 0.000000 5.036777 2.117595 4.608576 2.696043 8.869173 2.901467 7.400780 2.210519 6.425678 1.104392 9.463469 9.267923 3.573790 2.871083 4.083424 2.677291 9.513109 3.880431 7.244051 7.419954 2.537230 3.101420 6.750809 6.568561 1.792838 0.000000 4.527637 7.617902 5.757576 7.124833 2.206796 11.278833 2.793090 9.849278 3.423137 8.926742 1.106188 3.524312 11.438254 12.055489 5.540773 6.740132 2.534797 11.884842 3.796115 2.571775 10.002944 9.487004 3.035070 4.125563 8.833998 9.402357 0.000000 5.557683 8.786484 6.559169 8.284890 2.197513 12.561892 3.536911 11.081843 4.179687 10.170315 1.105524 2.815701 12.864749 13.242301 6.531529 7.877597 2.475625 13.147982 4.359863 3.787224 11.097850 10.786183 3.926645 4.474957 10.205172 10.549585 1.787646 0.000000 4.310186 7.257346 4.919100 7.078939 2.210671 11.007934 2.925533 9.496273 2.911850 8.692860 1.106392 2.813071 11.405266 11.721915 5.054963 6.484434 3.096437 11.535116 3.930016 3.287153 9.453327 9.181126 2.375430 3.201330 8.822941 9.121655 1.789507 1.780876 0.000000 4.512041 7.827431 5.717061 6.767314 2.206656 11.618085 2.790430 10.227264 3.422733 9.083641 3.524141 1.106096 12.116579 11.859799 5.500415 6.663044 2.536449 12.355811 2.566069 3.792487 10.111130 10.324209 4.136964 3.034036 9.285270 9.057696 4.383754 3.835787 3.830730 0.000000 4.306157 7.395376 4.896777 6.872249 2.211061 11.222737 2.927623 9.737991 2.917017 8.795510 2.811583 1.106434 11.822090 11.608346 5.034674 6.442801 3.096613 11.832939 3.285873 3.932970 9.527882 9.711334 3.223522 2.369050 9.101389 8.917219 3.831021 3.167140 2.617358 1.789200 0.000000 5.552342 8.899308 6.541966 8.105066 2.197444 12.748985 3.536331 11.288518 4.182249 10.256063 2.817618 1.105553 13.234326 13.139001 6.514194 7.840805 2.473938 13.409119 3.783793 4.358818 11.160206 11.240955 4.492743 3.920482 10.444844 10.369964 3.836220 2.627663 3.172892 1.787785 1.780865 0.000000 7.620056 4.527057 7.124120 5.759864 11.279894 2.206790 9.850636 2.792999 8.928430 3.422315 11.438499 12.056980 1.106189 3.524324 6.740842 5.541814 11.885951 2.534828 10.005018 9.487600 3.796251 2.572093 8.835063 9.404748 3.033781 4.124482 11.038172 12.525816 11.066678 12.111548 11.723652 13.109466 0.000000 8.787931 5.557502 8.284378 6.560628 12.562753 2.197516 11.082921 3.536901 10.171422 4.179393 12.864805 13.243569 1.105523 2.815806 7.878049 6.532216 13.148976 2.475549 11.099696 10.786618 4.359899 3.787401 10.205608 10.551267 3.926341 4.474381 12.525669 13.964657 12.509651 13.181861 12.911964 14.324668 1.787648 0.000000 7.258982 4.310069 7.078902 4.921048 11.009057 2.210682 9.497568 2.925626 8.694196 2.911486 11.405582 11.723530 1.106390 2.813068 6.485207 5.055959 11.536334 3.096427 9.455368 9.181742 3.929926 3.287803 8.823643 9.123556 2.375363 3.200212 11.066716 12.509951 11.138314 11.619221 11.475326 12.808894 1.789507 1.780873 0.000000 7.826272 4.512737 6.766858 5.715145 11.617267 2.206630 10.226478 2.790537 9.082413 3.423670 12.114991 11.859496 3.524156 1.106094 6.662215 5.499523 12.355166 2.536282 10.111385 10.322744 2.565737 3.792327 9.282976 9.057153 4.138180 3.035504 12.109750 13.180276 11.617275 11.663145 11.347388 12.939994 4.383739 3.835791 3.830809 0.000000 7.394405 4.306363 6.871854 4.895276 11.222175 2.211108 9.737426 2.927572 8.794523 2.917453 11.820790 11.608305 2.811828 1.106439 6.442094 5.033886 11.832549 3.096635 9.528237 9.710169 3.285183 3.933127 9.099557 8.916766 3.224825 2.369193 11.722124 12.910708 11.473676 11.347657 11.252890 12.711254 3.831193 3.167548 2.617591 1.789188 0.000000 8.898726 5.552569 8.104516 6.540834 12.748529 2.197428 11.288127 3.536347 10.255363 4.182555 13.233134 13.139008 2.817516 1.105555 7.840224 6.513604 13.408824 2.473986 11.160713 11.239945 3.783626 4.358774 10.443288 10.369839 4.493357 3.920840 13.108083 14.323475 12.807354 12.940282 12.711291 14.234711 3.836172 2.627633 3.172649 1.787781 1.780859 0.000000 1.7831716 0.1283842 0.1275505 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= 189 189 189 189 189 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 7857 LenP2D= 24533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.21D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 187 188 188 188 188 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -769.874858244011 -770.034586646327 -0.159728402316 -770.179861431042 -0.145274784715 -769.231680864343 0.948180566699 -770.272530619314 -1.040849754971 -770.359373431628 -0.086842812314 -770.368306557147 -0.008933125519 -770.368861993124 -0.000555435977 -770.368875058821 -0.000013065697 -770.369134263003 -0.000259204182 -770.369131799059 0.000002463944 -770.369134959685 -0.000003160626 -770.369134947772 0.000000011913 -770.369134982996 -0.000000035225 -770.369134984713 -0.000000001717 -770.369134984822 -0.000000000108 -770.369134984893 -0.000000000072 -770.369134985 17 7.677850723592e+02 -4.012167480919e+03 1.367511722778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29720668e-02 -1.48057849e-03 2.41735085e-03 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 8 8 8 8 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 -0.010956165 0.021561022 -0.000459561 0.003253336 -0.020213240 -0.000484204 0.014353874 -0.051858317 -0.000001511 -0.014540663 0.051876741 -0.000013123 -0.007566675 -0.008111474 0.002940894 0.007440659 0.008153339 0.002892868 -0.003054177 0.007594191 -0.002240592 0.003651782 -0.007610589 -0.002214268 0.032113855 -0.007006578 -0.000084441 -0.028603134 0.004998112 -0.000070394 0.003747053 0.003010929 -0.004493909 0.009348398 0.001405340 0.004716732 -0.003811246 -0.002987146 -0.004456995 -0.009358406 -0.001477503 0.004801831 -0.020949247 0.028677291 -0.000042796 0.024438153 -0.027713851 0.000055080 0.003324261 0.006063469 0.000538104 -0.003270012 -0.006051538 0.000538193 -0.000917913 0.002049611 0.006362084 -0.002030620 0.002387509 -0.006508537 0.000869884 -0.002059405 0.006365844 0.001984022 -0.002423641 -0.006550848 0.001066439 -0.006949526 -0.004015264 0.001454426 -0.006685446 0.003669522 -0.000878667 0.006786008 -0.003840079 -0.001253942 0.006517437 0.003492255 -0.001253897 0.002990909 -0.007042986 0.006305996 -0.002325915 -0.000841056 -0.003966396 -0.005684205 -0.000112434 -0.002215295 0.002267793 0.006762803 -0.003922456 -0.005321771 -0.000814984 0.006478558 -0.002603814 0.001638781 0.001262707 -0.002999972 -0.007072623 -0.006209802 0.002307917 -0.000822830 0.003961254 0.005694175 -0.000128936 0.002213850 -0.002261662 0.006739467 0.003949571 0.005393192 -0.000820764 -0.006459363 0.002610608 0.001618676 0.051876741 0.010768659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.386742009444 -770.386784319806 -0.000042310363 -770.386926415427 -0.000142095621 -770.386924019072 0.000002396355 -770.386926714660 -0.000002695588 -770.386926762504 -0.000000047844 -770.386926766824 -0.000000004320 -770.386926768686 -0.000000001862 -770.386926768890 -0.000000000204 -770.386926768902 -0.000000000012 -770.386926769 10 7.666084621856e+02 -3.962293223355e+03 1.343425968193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.818030 -18.818026 -18.775853 -18.775851 -10.044570 -10.044508 -9.958914 -9.958908 -9.911965 -9.911964 -9.900869 -9.900869 -9.886894 -9.886888 -9.886611 -9.886607 -1.032228 -1.010682 -0.950630 -0.938570 -0.745074 -0.743039 -0.695993 -0.680368 -0.625013 -0.618023 -0.618020 -0.589985 -0.559902 -0.514292 -0.501874 -0.498682 -0.470319 -0.450612 -0.440308 -0.420962 -0.418611 -0.407818 -0.405577 -0.396510 -0.387841 -0.384193 -0.380713 -0.365124 -0.362987 -0.350410 -0.350161 -0.336899 -0.334377 -0.322027 -0.315702 -0.313863 -0.311464 -0.293075 -0.291268 -0.289052 -0.289008 -0.281782 -0.281438 -0.269627 -0.265070 -0.264825 -0.221528 -0.104086 -0.001628 0.031357 0.045914 0.074764 0.079939 0.095672 0.100708 0.101318 0.101481 0.121242 0.123327 0.131556 0.133519 0.134363 0.142149 0.142174 0.145970 0.149886 0.155731 0.155783 0.168615 0.168831 0.171000 0.183985 0.188888 0.190490 0.191519 0.191590 0.196512 0.202146 0.211386 0.212429 0.214546 0.221852 0.236219 0.244225 0.249365 0.258224 0.265430 0.275795 0.281180 0.284900 0.289225 0.291114 0.293685 0.301724 0.321841 0.332190 0.336023 0.343701 0.345052 0.346949 0.348722 0.366485 0.369203 0.382772 0.399033 0.412350 0.426984 0.435158 0.439343 0.443091 0.449216 0.454838 0.462506 0.468760 0.470936 0.493419 0.496830 0.505191 0.508697 0.521921 0.535451 0.583668 0.641556 0.669493 0.683262 0.686019 0.721601 0.743803 0.795428 0.819010 0.824038 0.846854 0.852078 0.860081 0.891134 0.910077 0.921349 0.925095 0.944423 0.944604 0.971758 0.974347 1.012044 1.013603 1.022155 1.040292 1.049541 1.051454 1.053081 1.055186 1.086256 1.089411 1.106520 1.108524 1.124713 1.127017 1.136967 1.181085 1.183584 1.184134 1.204270 1.260101 1.267695 1.267867 1.311431 1.316198 1.367860 1.370364 1.629073 1.661410 1.720321 1.746583 22.309316 22.466060 22.475991 22.527017 22.551595 22.552528 22.622636 22.622658 22.642054 22.642235 22.661096 22.662368 41.493963 41.500895 41.515843 41.534578 29.115127 29.115440 29.116944 29.116953 15.958406 15.954007 15.958686 15.958922 15.960524 15.960524 15.957076 15.957078 15.957236 15.957235 15.957297 15.957296 2.440722 2.571779 2.776526 2.878753 1.399387 1.368820 1.617737 1.559099 1.636548 1.339603 1.339607 1.518893 1.554007 1.772007 1.359377 1.361705 1.719916 1.246199 1.105391 2.139840 1.581159 1.435068 1.210786 1.801076 1.073960 1.124902 1.251557 1.124145 1.448597 1.393842 1.341483 1.054425 1.180621 1.849169 1.157753 1.238052 2.128370 1.313948 1.344532 1.295018 1.320617 1.303478 1.290499 2.187997 2.338887 2.267671 2.581948 2.384370 2.462585 2.275842 1.878150 1.210619 1.090318 1.144775 1.124806 1.061200 1.031767 1.315490 1.198592 1.340925 1.192235 1.634927 1.166726 1.169008 1.171098 1.315407 1.363857 1.606160 0.992879 1.003990 1.855228 1.245341 1.440385 1.209121 1.408646 1.398300 1.447694 1.469327 1.043218 0.964500 1.974120 2.401070 1.069515 1.503162 1.609610 1.710352 1.161122 1.243674 1.480526 1.318829 1.291306 1.391320 1.541233 1.521814 1.187836 1.269818 2.003386 1.804224 1.789717 1.590727 1.446840 1.988746 1.927587 2.046256 1.494484 1.887646 1.808370 2.418354 2.717074 2.678463 1.656073 1.800889 3.269184 2.235355 2.263804 2.363187 2.393093 1.243190 2.239966 2.946753 1.360259 1.980587 2.123872 2.289501 2.718552 2.475001 2.310548 2.492615 2.731011 2.818049 2.653967 2.850234 2.682079 3.000717 2.824815 2.655874 2.924977 2.985662 3.174961 3.174679 3.022209 2.955462 2.895368 3.020148 2.665241 2.825397 2.521621 2.587230 2.629912 2.719440 2.715010 2.631624 2.638078 2.644826 2.597380 2.563775 2.934902 2.723178 2.661872 2.599192 2.702116 2.973424 2.655774 2.645786 2.849601 2.831997 2.779236 2.814506 5.053199 5.101045 5.212305 5.367403 57.415887 57.412837 57.415398 57.383840 57.400090 57.401169 57.397431 57.397434 57.391823 57.392732 57.371090 57.370979 105.849301 105.850275 105.842792 105.840858 7.666084621856D+02 PT4388.200S Tue Jun 6 11:54:43 2017 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 O O O O 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 -0.195839 -0.196422 -0.165625 -0.166425 -0.044588 -0.044688 -0.426496 -0.426293 -0.292315 -0.292100 -0.716867 -0.726192 -0.716658 -0.726070 0.104997 0.107388 0.220049 0.220296 0.223563 0.223157 0.223828 0.223421 0.240646 0.247511 0.241546 0.248354 0.219629 0.218540 0.212079 0.220455 0.216550 0.218443 0.219738 0.218661 0.212026 0.220522 0.216563 0.218619 0.00000 -10.04451 -9.95891 -9.95891 -9.91197 -9.91196 -9.90087 -9.90087 -9.88689 -9.88689 -9.88661 -9.88661 -1.03223 -1.01068 -0.95063 -0.93857 -0.74507 -0.74304 -0.69599 -0.68037 -0.62501 -0.61802 -0.61802 -0.58999 -0.55990 -0.51429 -0.50187 -0.49868 -0.47032 -0.45061 -0.44031 -0.42096 -0.41861 -0.40782 -0.40558 -0.39651 -0.38784 -0.38419 -0.38071 -0.36512 -0.36299 -0.35041 -0.35016 -0.33690 -0.33438 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0.000002412 0.000020157 -0.000043259 -0.000011136 -0.000002924 0.000039496 -0.000025197 -0.000004486 0.000007525 0.000007625 0.000000541 0.000012178 -0.000004639 0.000006167 -0.000007745 0.000008479 -0.000001113 -0.000011858 -0.000003852 0.000075795 -0.000080078 -0.000003554 -0.000071758 0.000084995 -0.000001528 0.000002026 0.000006855 -0.000010709 -0.000001343 -0.000007479 -0.000011151 0.000003845 -0.000013459 -0.000001472 -0.000003670 -0.000005202 0.000009613 -0.000004168 0.000012898 -0.000001604 0.000003878 0.000005577 0.000009032 0.000004296 0.000020054 0.000004755 0.000000483 0.000009460 0.000000252 -0.000005116 -0.000015473 0.000009683 -0.000001914 -0.000012597 0.000003797 0.000003308 0.000002496 0.000003363 -0.000003214 0.000003990 0.000005982 0.000005137 0.000005990 -0.000006333 -0.000003574 -0.000003734 0.000000484 0.000004069 0.000006363 0.000004759 -0.000007905 0.000000095 0.000004642 -0.000003779 -0.000002052 0.000003504 0.000002565 -0.000003675 0.000006354 -0.000004519 -0.000005983 -0.000006751 0.000003528 0.000003314 0.000000503 -0.000004238 -0.000006088 0.000004335 0.000008225 -0.000000709 0.000004509 208.12599999999992 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s5;s5;s6;s6;s1s3;s2s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000074914 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s5;s5;s6;s6;s1s3;s2s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30159.inp" -scrdir="/scratch/" chk=000074914-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 000074914 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 16 16 16 16 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 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 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 (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| 0.000087 0.000023 0.037427 0.011011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.533619e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.8718449108 204 472 204 63 63 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 38 38 38 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 0 208.12599999999992 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s5;s5;s6;s6;s1s3;s2s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.540961 0.000000 2.336192 2.779804 0.000000 2.779864 2.336203 3.584377 0.000000 3.853859 7.336230 5.306288 6.458255 0.000000 7.336662 3.853861 6.457529 5.306385 11.158755 0.000000 2.421472 5.952457 4.263233 4.928474 1.556685 9.732949 0.000000 5.952853 2.421463 4.927672 4.263280 9.732780 1.556687 8.353773 0.000000 1.500584 4.796445 2.775273 4.262804 2.588453 8.643733 1.529230 7.190010 0.000000 4.796585 1.500617 4.262740 2.775417 8.643578 2.588449 7.189911 1.529231 6.162573 0.000000 4.481923 7.700778 5.555924 7.207791 1.549028 11.472009 2.582279 10.001102 3.141634 9.073588 0.000000 4.474944 7.824707 5.534157 7.006277 1.549047 11.670051 2.581902 10.222254 3.143666 9.166252 2.554119 0.000000 7.702275 4.481680 7.207308 5.557485 11.472822 1.549034 10.002134 2.582281 9.074728 3.141203 11.765109 12.156588 0.000000 7.824047 4.475242 7.005739 5.532928 11.669544 1.549034 10.221806 2.581910 9.165486 3.144134 12.155315 12.045098 2.554150 0.000000 1.380563 2.385435 1.249188 2.480861 5.010955 6.237964 3.706047 4.785105 2.441823 3.786400 5.463940 5.442608 6.789203 6.745947 0.000000 2.385474 1.380550 2.480861 1.249189 6.238107 5.010950 4.785286 3.706008 3.786369 2.441901 6.788707 6.746564 5.464682 5.441972 1.539798 0.000000 4.563434 8.091253 6.266293 6.974635 1.109891 11.860759 2.142016 10.486299 3.496221 9.317882 2.158126 2.158159 12.074737 12.348383 5.830523 6.919368 0.000000 8.091757 4.563423 6.973638 6.266353 11.860663 1.109892 10.486422 2.142013 9.318049 3.496214 12.073832 12.348735 2.158112 2.158124 6.919145 5.830479 12.614190 0.000000 2.610392 6.068492 4.620428 4.683842 2.189164 9.774635 1.106821 8.468049 2.152216 7.190158 3.528705 2.810406 10.045519 10.109737 3.913137 4.780080 2.452382 10.600752 0.000000 2.621122 5.959861 4.642786 4.893078 2.188922 9.612362 1.106982 8.284863 2.153619 7.110016 2.813381 3.528132 9.717202 10.203372 3.937050 4.823667 2.449667 10.380623 1.778700 0.000000 6.067628 2.610366 4.682599 4.618721 9.773550 2.189164 8.467050 1.106822 7.189143 2.152214 10.043705 10.109233 3.528732 2.810043 4.778979 3.911960 10.599709 2.452683 8.584734 8.534246 0.000000 5.961659 2.621110 4.892192 4.644486 9.612978 2.188926 8.285808 1.106980 7.111264 2.153632 9.716889 10.204490 2.813728 3.528103 4.824251 3.938063 10.381289 2.449356 8.536148 8.133190 1.778698 0.000000 2.119036 4.893726 2.730351 4.809066 2.908702 8.677328 2.210267 7.178230 1.104528 6.323531 2.875921 3.590389 9.100161 9.358350 2.702544 4.122593 3.883842 9.254825 3.099802 2.532396 7.173269 6.939986 0.000000 2.117444 5.038259 2.698784 4.608347 2.901496 8.870120 2.210448 7.401903 1.104402 6.426869 3.574584 2.870529 9.465265 9.267803 2.678696 4.084177 3.880226 9.514109 2.537057 3.101363 7.244100 7.422209 1.792814 0.000000 4.895306 2.118932 4.809274 2.733532 8.678085 2.908731 7.179197 2.210183 6.324671 1.104527 9.099722 9.360045 2.875441 3.591260 4.123575 2.704208 9.255600 3.883622 7.175396 6.939786 3.099736 2.532200 6.486426 6.753019 0.000000 5.036776 2.117595 4.608576 2.696043 8.869172 2.901466 7.400781 2.210519 6.425678 1.104392 9.463468 9.267923 3.573790 2.871082 4.083424 2.677291 9.513109 3.880431 7.244051 7.419954 2.537230 3.101420 6.750808 6.568561 1.792839 0.000000 4.527637 7.617903 5.757576 7.124833 2.206797 11.278833 2.793090 9.849278 3.423137 8.926742 1.106188 3.524313 11.438254 12.055489 5.540773 6.740132 2.534797 11.884842 3.796115 2.571775 10.002943 9.487003 3.035071 4.125564 8.833997 9.402357 0.000000 5.557683 8.786484 6.559169 8.284890 2.197513 12.561891 3.536910 11.081843 4.179687 10.170315 1.105525 2.815701 12.864749 13.242301 6.531529 7.877597 2.475625 13.147982 4.359863 3.787224 11.097850 10.786182 3.926645 4.474957 10.205172 10.549585 1.787646 0.000000 4.310186 7.257346 4.919100 7.078939 2.210672 11.007934 2.925533 9.496273 2.911850 8.692860 1.106393 2.813071 11.405266 11.721914 5.054963 6.484434 3.096437 11.535116 3.930016 3.287153 9.453327 9.181125 2.375431 3.201330 8.822941 9.121654 1.789508 1.780876 0.000000 4.512042 7.827431 5.717061 6.767314 2.206656 11.618084 2.790430 10.227264 3.422734 9.083641 3.524141 1.106096 12.116580 11.859799 5.500415 6.663045 2.536449 12.355811 2.566069 3.792488 10.111130 10.324209 4.136965 3.034037 9.285270 9.057696 4.383755 3.835787 3.830730 0.000000 4.306157 7.395376 4.896777 6.872249 2.211061 11.222737 2.927622 9.737991 2.917018 8.795510 2.811583 1.106434 11.822090 11.608345 5.034674 6.442802 3.096613 11.832939 3.285873 3.932970 9.527882 9.711334 3.223522 2.369049 9.101388 8.917219 3.831021 3.167140 2.617358 1.789200 0.000000 5.552342 8.899308 6.541966 8.105066 2.197445 12.748984 3.536330 11.288518 4.182249 10.256063 2.817618 1.105552 13.234326 13.139001 6.514194 7.840805 2.473938 13.409119 3.783793 4.358819 11.160206 11.240954 4.492744 3.920482 10.444844 10.369964 3.836221 2.627663 3.172892 1.787785 1.780864 0.000000 7.620057 4.527057 7.124121 5.759864 11.279894 2.206791 9.850637 2.792999 8.928430 3.422316 11.438499 12.056981 1.106190 3.524325 6.740843 5.541814 11.885952 2.534828 10.005018 9.487600 3.796251 2.572093 8.835063 9.404748 3.033782 4.124483 11.038172 12.525816 11.066678 12.111549 11.723653 13.109467 0.000000 8.787931 5.557502 8.284378 6.560628 12.562752 2.197517 11.082921 3.536901 10.171422 4.179394 12.864804 13.243569 1.105522 2.815806 7.878048 6.532215 13.148976 2.475548 11.099696 10.786618 4.359898 3.787401 10.205607 10.551267 3.926341 4.474381 12.525669 13.964657 12.509650 13.181861 12.911964 14.324668 1.787648 0.000000 7.258981 4.310069 7.078901 4.921048 11.009056 2.210682 9.497569 2.925625 8.694196 2.911486 11.405582 11.723530 1.106390 2.813068 6.485207 5.055958 11.536334 3.096427 9.455368 9.181741 3.929926 3.287803 8.823642 9.123556 2.375363 3.200212 11.066715 12.509950 11.138314 11.619221 11.475326 12.808893 1.789507 1.780873 0.000000 7.826271 4.512737 6.766857 5.715145 11.617267 2.206630 10.226478 2.790537 9.082412 3.423669 12.114990 11.859496 3.524157 1.106095 6.662214 5.499523 12.355166 2.536282 10.111385 10.322744 2.565737 3.792328 9.282975 9.057153 4.138180 3.035504 12.109750 13.180276 11.617275 11.663145 11.347387 12.939993 4.383739 3.835792 3.830809 0.000000 7.394404 4.306362 6.871853 4.895276 11.222175 2.211108 9.737427 2.927572 8.794522 2.917454 11.820789 11.608305 2.811828 1.106439 6.442093 5.033886 11.832549 3.096635 9.528237 9.710168 3.285183 3.933128 9.099557 8.916767 3.224825 2.369193 11.722124 12.910708 11.473676 11.347657 11.252889 12.711254 3.831194 3.167548 2.617591 1.789188 0.000000 8.898725 5.552568 8.104516 6.540834 12.748529 2.197427 11.288127 3.536347 10.255363 4.182555 13.233134 13.139008 2.817515 1.105555 7.840223 6.513604 13.408824 2.473986 11.160713 11.239944 3.783626 4.358774 10.443288 10.369839 4.493357 3.920840 13.108082 14.323474 12.807354 12.940282 12.711291 14.234711 3.836172 2.627632 3.172649 1.787782 1.780859 0.000000 C12H22O4 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 0 208.12599999999992 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s5;s5;s6;s6;s1s3;s2s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7831713 0.1283842 0.1275505 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= 9870 NPrTT= 49230 LenC2= 7857 LenP2D= 24533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.21D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 187 187 188 188 188 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -769.900842876955 -770.043505448799 -0.142662571844 -770.145469171504 -0.101963722705 -769.325782813217 0.819686358288 -770.321418742712 -0.995635929496 -770.362399178527 -0.040980435815 -770.385631382540 -0.023232204012 -770.386730408212 -0.001099025672 -770.386753462511 -0.000023054299 -770.386934386145 -0.000180923634 -770.386933803066 0.000000583079 -770.386934590344 -0.000000787278 -770.386934663234 -0.000000072891 -770.386934675204 -0.000000011970 -770.386934677926 -0.000000002722 -770.386934678051 -0.000000000125 -770.386934678079 -0.000000000028 -770.386934678079 0.000000000000 -770.386934678 18 7.666084254584e+02 -3.962293138887e+03 1.343425933840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943111. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 1.82D+02 5.71D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 1.27D+02 2.03D+00. 114 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 9.52D-01 9.06D-02. 114 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 2.24D-04 1.90D-03. 53 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 1.45D-08 1.04D-05. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 1.17D-12 1.10D-07. 1 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 3.77D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 513 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.392 -2.234 129.424 0.000 0.092 117.073 238.933 -15.413 265.777 -0.095 0.667 181.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1770.600S Tue Jun 6 12:02:31 2017 -18.81803 -18.81803 -18.77585 -18.77585 -10.04457 -10.04451 -9.95891 -9.95891 -9.91197 -9.91196 -9.90087 -9.90087 -9.88689 -9.88689 -9.88661 -9.88661 -1.03223 -1.01068 -0.95063 -0.93857 -0.74507 -0.74304 -0.69599 -0.68037 -0.62501 -0.61802 -0.61802 -0.58999 -0.55990 -0.51429 -0.50187 -0.49868 -0.47032 -0.45061 -0.44031 -0.42096 -0.41861 -0.40782 -0.40558 -0.39651 -0.38784 -0.38419 -0.38071 -0.36512 -0.36299 -0.35041 -0.35016 -0.33690 -0.33438 -0.32203 -0.31570 -0.31386 -0.31146 -0.29307 -0.29127 -0.28905 -0.28901 -0.28178 -0.28144 -0.26963 -0.26507 -0.26483 -0.22153 -0.10409 -0.00163 0.03136 0.04591 0.07476 0.07994 0.09567 0.10071 0.10132 0.10148 0.12124 0.12333 0.13156 0.13352 0.13436 0.14215 0.14217 0.14597 0.14989 0.15573 0.15578 0.16861 0.16883 0.17100 0.18398 0.18889 0.19049 0.19152 0.19159 0.19651 0.20215 0.21139 0.21243 0.21455 0.22185 0.23622 0.24422 0.24937 0.25823 0.26543 0.27580 0.28118 0.28490 0.28923 0.29111 0.29368 0.30173 0.32184 0.33219 0.33602 0.34370 0.34505 0.34695 0.34872 0.36648 0.36920 0.38277 0.39903 0.41235 0.42698 0.43516 0.43934 0.44309 0.44922 0.45484 0.46251 0.46876 0.47094 0.49342 0.49683 0.50519 0.50870 0.52192 0.53545 0.58367 0.64156 0.66949 0.68326 0.68602 0.72160 0.74380 0.79543 0.81901 0.82404 0.84685 0.85208 0.86008 0.89114 0.91007 0.92135 0.92510 0.94442 0.94460 0.97176 0.97435 1.01204 1.01360 1.02216 1.04029 1.04954 1.05145 1.05308 1.05519 1.08626 1.08941 1.10652 1.10852 1.12471 1.12702 1.13697 1.18108 1.18358 1.18413 1.20427 1.26010 1.26770 1.26787 1.31143 1.31620 1.36786 1.37036 1.62907 1.66141 1.72032 1.74659 22.30932 22.46606 22.47599 22.52702 22.55159 22.55253 22.62264 22.62266 22.64205 22.64223 22.66110 22.66237 41.49396 41.50090 41.51584 41.53458 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 O O O O 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 -0.233196 -0.233208 -0.194446 -0.194459 -0.037132 -0.037116 -0.410395 -0.410444 -0.286450 -0.286424 -0.709810 -0.709316 -0.709865 -0.709263 0.152207 0.152197 0.209637 0.209637 0.222491 0.218914 0.222471 0.218979 0.244058 0.246864 0.244031 0.246871 0.216766 0.216483 0.209912 0.217803 0.209315 0.216302 0.216774 0.216487 0.209931 0.217796 0.209302 0.216295 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 O O O O C C C C C C C C C C C C -0.233196 -0.233208 -0.194446 -0.194459 0.172505 0.172521 0.031011 0.031006 0.204471 0.204479 -0.066648 -0.065896 -0.066674 -0.065870 0.152207 0.152197 0.00000 4.57310856e-05 -3.11173812e-03 3.44480147e-01 1.92391802e+02 -2.23400435e+00 1.29424253e+02 -3.90567911e-04 9.17334413e-02 1.17072975e+02 -0.0009 -0.0006 0.0001 4.5994 7.1661 13.8864 16.3751 26.1490 33.4328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0278 25.9887 32.2034 40.4888 45.7351 50.6232 98.0541 100.0802 102.1607 124.7711 154.9313 164.5495 192.4550 220.2189 221.1641 236.4123 237.4824 293.4683 295.9421 314.1648 352.2800 357.6280 358.4757 380.8722 399.6287 440.3809 534.4310 539.8535 595.6409 724.5231 761.1819 774.5283 776.4572 779.8208 799.8225 846.6064 873.3976 914.6786 915.3264 929.4872 952.5414 952.6349 967.2919 969.6313 986.5234 986.9473 1021.8695 1023.6085 1101.4108 1140.0167 1141.2328 1148.0139 1148.3159 1192.9851 1193.7948 1210.4065 1212.8474 1216.9368 1283.7520 1284.2606 1288.2812 1288.9862 1334.7473 1335.0016 1337.3206 1339.2580 1380.9585 1382.1009 1382.3132 1383.7488 1401.7317 1401.9365 1461.6785 1462.2947 1465.9524 1466.0205 1479.3447 1479.5472 1479.6292 1479.9097 1486.4990 1486.6407 1491.5890 1491.8497 1623.2670 1634.1689 2970.7672 2971.0652 2971.4021 2971.4242 2974.5935 2974.6942 2995.7174 2995.7658 3014.0623 3014.2795 3046.3723 3046.5465 3062.6629 3062.7381 3069.6499 3069.7201 3070.6145 3070.6679 3073.8633 3073.9999 3087.0129 3087.2287 6.0570 2.8699 4.4340 4.9247 4.1239 3.9515 4.5396 1.8833 1.8779 3.4158 4.1596 4.2318 3.5599 1.1309 1.1706 1.0424 1.0417 4.4020 4.1111 5.4464 2.4816 2.0951 2.0865 2.3561 3.9812 8.5358 3.7914 2.5711 4.9497 8.2063 6.0584 1.1783 1.2524 3.6307 3.1802 6.5884 6.7498 1.2030 1.2027 6.6089 1.2705 1.2685 2.0033 2.0453 1.7683 1.7644 1.8458 1.9546 10.6152 2.0094 2.0088 1.7980 1.8005 1.9932 1.9348 1.6108 1.2028 2.7287 1.1212 1.1196 1.5265 1.5513 1.4569 1.4575 1.3287 1.3368 1.4125 1.2202 1.2272 1.4422 1.2245 1.2251 1.0889 1.0892 1.0448 1.0448 1.0784 1.0560 1.0600 1.0821 1.0513 1.0512 1.0517 1.0517 11.6161 12.1382 1.0780 1.0544 1.0419 1.0567 1.0365 1.0363 1.0638 1.0636 1.0564 1.0565 1.1023 1.1023 1.0998 1.0998 1.1002 1.1002 1.0985 1.0985 1.0989 1.0988 1.1079 1.1079 0.0009 0.0011 0.0027 0.0048 0.0051 0.0060 0.0257 0.0111 0.0115 0.0313 0.0588 0.0675 0.0777 0.0323 0.0337 0.0343 0.0346 0.2234 0.2121 0.3167 0.1814 0.1579 0.1580 0.2014 0.3746 0.9753 0.6380 0.4415 1.0347 2.5381 2.0682 0.4165 0.4449 1.3009 1.1987 2.7822 3.0336 0.5930 0.5937 3.3641 0.6792 0.6782 1.1044 1.1330 1.0140 1.0126 1.1356 1.2067 7.5871 1.5386 1.5414 1.3961 1.3988 1.6713 1.6246 1.3905 1.0425 2.3809 1.0887 1.0880 1.4927 1.5186 1.5293 1.5304 1.4001 1.4127 1.5871 1.3733 1.3815 1.6270 1.4175 1.4187 1.3707 1.3722 1.3229 1.3230 1.3905 1.3620 1.3673 1.3964 1.3687 1.3688 1.3786 1.3791 18.0340 19.0984 5.6056 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