Gaussian 09 GINC-KIMIK2062 CBGUSER 000104067 EM64L-G09RevD.01 29-Jul-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 164.11649999999997 0 1 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,10,3,1,2/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.3,13.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s3;s7;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23564.inp" -scrdir="/scratch/" chk=000104067.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104067 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 10 35 10 4 5 6 10 7 14 15 8 16 17 9 18 19 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 32 33 34 1.3581 0.9809 1.2256 1.5618 1.56 1.5637 1.5448 1.5355 1.0986 1.0973 1.5345 1.0969 1.0987 1.537 1.0966 1.0991 1.5225 1.0938 1.0953 1.5225 1.0946 1.094 1.5225 1.0951 1.0948 1.0948 1.0946 1.0946 1.0947 1.0945 1.0947 1.0946 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 6 3 3 3 7 7 14 3 3 3 8 8 16 3 3 3 9 9 18 4 4 4 11 11 20 5 5 5 12 12 22 6 6 6 13 13 24 1 1 2 7 7 7 26 26 27 8 8 8 29 29 30 9 9 9 32 32 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 35 5 6 10 6 10 10 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 111.8772 110.0385 108.8399 108.9347 111.7146 108.2309 109.036 115.4128 109.0713 109.4229 107.9364 109.0731 105.4521 115.7086 110.5018 108.6891 109.2136 107.943 104.1166 115.9873 109.9491 108.3893 109.2518 107.5424 105.14 111.1601 110.9478 110.3537 107.5465 109.1416 107.5743 111.1543 110.4935 110.7774 108.5891 108.0838 107.6272 111.1494 110.5444 110.1891 108.7475 108.6355 107.4748 121.3072 114.0671 124.6194 111.022 110.9766 110.2454 108.3473 108.0704 108.0735 111.0248 110.2355 110.986 108.0643 108.3501 108.0742 110.9771 110.2293 111.012 108.0923 108.3556 108.0699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 4 4 5 5 6 6 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 3 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -0.3109 -179.4327 57.0218 178.6904 -66.4233 179.7441 -58.5873 56.299 -61.4795 60.1891 175.0754 62.5942 -62.1539 -175.8177 -58.4193 176.8325 63.1687 -178.4725 56.7793 -56.8845 176.1276 -59.3205 55.1025 -62.1647 62.3872 176.8102 57.4148 -178.0333 -63.6103 -60.9112 120.0007 179.459 0.3708 57.7424 -121.3458 -177.6574 -58.0315 61.1028 60.0655 179.6914 -61.1743 -54.028 65.5979 -175.2678 177.1537 -62.2134 56.968 -57.4356 63.1972 -177.6213 55.167 175.7999 -65.0187 -176.7929 -55.929 62.7225 58.2971 179.1609 -62.1876 -55.3152 65.5486 -175.7999 60.3702 -60.1935 -179.899 -61.2619 178.1744 58.4689 -177.6825 61.7538 -57.9517 -60.471 179.8105 60.1045 177.7796 58.0611 -61.6449 61.2977 -58.4208 -178.1269 -59.8942 -179.613 60.6736 178.1906 58.4717 -61.2416 61.5037 -58.2151 -177.9284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7109 LenP2D= 23674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.97D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00233 0.00250 0.00254 0.00277 0.00308 0.00444 0.00468 0.00469 0.00505 0.02257 0.03192 0.03211 0.03376 0.03615 0.03616 0.03645 0.04330 0.04415 0.04587 0.04692 0.04763 0.04834 0.04853 0.04929 0.05525 0.05535 0.05539 0.05583 0.05595 0.05602 0.05853 0.06286 0.08203 0.08255 0.08323 0.08568 0.08816 0.08926 0.11981 0.12086 0.12120 0.12520 0.12564 0.12598 0.13723 0.15342 0.15611 0.15973 0.16000 0.16000 0.16000 0.16000 0.16008 0.16011 0.16058 0.16301 0.21756 0.21789 0.21877 0.22071 0.22179 0.22829 0.23311 0.25098 0.26295 0.26949 0.27363 0.28797 0.28861 0.29188 0.30072 0.30120 0.30201 0.32491 0.33743 0.33794 0.33865 0.33935 0.34086 0.34145 0.34181 0.34235 0.34258 0.34266 0.34275 0.34276 0.34278 0.34283 0.34291 0.34293 0.34299 0.34328 0.34394 0.34457 0.34679 0.40271 0.51108 0.90264 RFO step: Lambda=-1.40495721D-07. 1 2 3 0.00149890 0.00000166 0.00000000 0.00000132 0.00000002 0.00000002 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 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 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 2.66429 1.88120 2.36503 2.96729 2.94669 2.96529 2.90091 2.91980 2.09177 2.09421 2.91915 2.09073 2.09101 2.91972 2.09445 2.09159 2.91820 2.09238 2.09500 2.91947 2.09399 2.09374 2.91872 2.09488 2.09257 2.09137 2.09052 2.08878 2.09058 2.08905 2.09065 2.09120 2.08876 2.09052 1.89390 1.96205 1.87882 1.88643 1.96246 1.87944 1.89228 2.02264 1.88485 1.88174 1.90173 1.90548 1.86080 2.01480 1.89998 1.89954 1.90442 1.90495 1.83127 2.02429 1.88153 1.88537 1.90550 1.90021 1.86018 1.95172 1.92167 1.91819 1.90737 1.90639 1.85596 1.94744 1.92389 1.92406 1.90458 1.90351 1.85805 1.95043 1.91693 1.92379 1.90765 1.90575 1.85688 2.10119 1.95683 2.22516 1.93946 1.93672 1.94398 1.87799 1.88069 1.88226 1.93651 1.94620 1.93715 1.88266 1.87596 1.88260 1.93711 1.94440 1.93753 1.88113 1.87856 1.88243 -0.00003 3.13846 0.98834 3.12646 -1.15227 -3.12414 -0.98602 1.01843 -1.08355 1.05457 3.05903 1.06685 -1.08118 -3.06796 -1.05690 3.07826 1.09148 -3.14035 0.99480 -0.99197 3.11984 -1.02173 0.98215 -0.99289 1.14872 -3.13058 1.08306 -3.05851 -1.05462 -1.03833 2.09989 3.12114 -0.02382 0.99354 -2.15143 3.06737 -1.09181 0.94702 0.93818 3.06219 -1.18217 -1.08778 1.03623 3.07505 3.14000 -1.02408 1.02213 -0.99750 1.12160 -3.11537 0.99449 3.11359 -1.12338 -3.10825 -0.98805 1.05239 1.04597 -3.11701 -1.07657 -0.97841 1.14179 -3.10095 1.03563 -1.05321 3.13273 -1.09659 3.09776 1.00051 -3.12041 1.07394 -1.02331 -1.04712 3.13697 1.03750 3.10579 1.00670 -1.09277 1.08263 -1.01646 -3.11593 -1.04213 -3.13849 1.04641 3.11550 1.01914 -1.07915 1.09079 -1.00557 -3.10386 -0.00020 0.00000 0.00007 -0.00003 -0.00001 -0.00003 0.00009 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00002 -0.00002 -0.00011 -0.00001 -0.00005 0.00022 0.00000 0.00004 0.00004 0.00002 0.00004 0.00003 0.00006 0.00002 0.00007 -0.00004 0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00003 0.00003 0.00005 0.00003 0.00005 0.00002 0.00003 0.00004 0.00003 0.00040 -0.00008 0.00000 0.00007 0.00003 -0.00007 0.00006 -0.00011 0.00005 0.00008 0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00004 0.00002 0.00001 -0.00003 0.00003 0.00002 0.00015 -0.00012 -0.00001 -0.00008 -0.00007 0.00009 -0.00002 -0.00004 -0.00001 0.00004 -0.00004 -0.00001 0.00009 -0.00003 -0.00007 0.00007 -0.00001 0.00004 0.00001 -0.00006 -0.00006 0.00008 0.00009 0.00000 -0.00008 -0.00005 0.00003 -0.00008 0.00004 0.00004 0.00003 -0.00001 -0.00005 -0.00002 0.00002 0.00005 0.00001 0.00000 -0.00006 -0.00002 0.00002 0.00005 0.00002 0.00012 0.00017 -0.00025 -0.00025 -0.00025 -0.00027 -0.00027 -0.00027 -0.00016 -0.00017 -0.00016 -0.00013 -0.00013 -0.00010 -0.00009 -0.00009 -0.00006 -0.00014 -0.00014 -0.00011 0.00012 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0.00005 -0.00020 -0.00001 -0.00058 -0.00049 -0.00058 -0.00031 -0.00021 -0.00031 -0.00008 0.00001 -0.00008 0.00027 0.00035 0.00030 0.00004 0.00011 0.00007 -0.00031 -0.00024 -0.00028 -0.00139 -0.00145 -0.00132 -0.00125 -0.00130 -0.00118 -0.00119 -0.00125 -0.00112 -0.00014 0.00006 0.00023 0.00043 -0.00005 0.00015 -0.00206 -0.00215 -0.00227 -0.00215 -0.00223 -0.00235 -0.00207 -0.00216 -0.00228 0.00037 0.00034 0.00043 0.00020 0.00017 0.00026 0.00027 0.00024 0.00033 -0.00028 -0.00040 -0.00022 -0.00037 -0.00049 -0.00031 -0.00016 -0.00028 -0.00010 -0.00117 -0.00113 -0.00118 -0.00111 -0.00108 -0.00113 -0.00096 -0.00093 -0.00098 0.00021 0.00022 0.00022 0.00028 0.00029 0.00029 0.00023 0.00024 0.00024 -0.00021 -0.00018 -0.00017 -0.00016 -0.00012 -0.00012 -0.00027 -0.00024 -0.00023 2.66370 1.88114 2.36502 2.96714 2.94667 2.96510 2.90137 2.91983 2.09181 2.09427 2.91908 2.09077 2.09100 2.91974 2.09456 2.09158 2.91813 2.09240 2.09508 2.91945 2.09401 2.09376 2.91867 2.09491 2.09257 2.09143 2.09052 2.08883 2.09062 2.08910 2.09068 2.09124 2.08881 2.09056 1.89429 1.96201 1.87892 1.88608 1.96264 1.87924 1.89258 2.02252 1.88492 1.88177 1.90182 1.90552 1.86068 2.01472 1.89986 1.89967 1.90448 1.90494 1.83131 2.02443 1.88163 1.88551 1.90532 1.89999 1.86019 1.95173 1.92166 1.91830 1.90730 1.90649 1.85582 1.94740 1.92384 1.92413 1.90460 1.90344 1.85811 1.95040 1.91695 1.92377 1.90755 1.90572 1.85703 2.10134 1.95674 2.22510 1.93939 1.93669 1.94394 1.87802 1.88073 1.88234 1.93646 1.94616 1.93711 1.88269 1.87602 1.88264 1.93707 1.94430 1.93752 1.88118 1.87862 1.88248 -0.00023 3.13845 0.98776 3.12598 -1.15285 -3.12445 -0.98623 1.01813 -1.08363 1.05459 3.05895 1.06712 -1.08084 -3.06766 -1.05686 3.07837 1.09155 -3.14067 0.99456 -0.99226 3.11845 -1.02318 0.98083 -0.99414 1.14742 -3.13175 1.08187 -3.05976 -1.05574 -1.03847 2.09995 3.12137 -0.02340 0.99349 -2.15127 3.06530 -1.09396 0.94475 0.93604 3.05996 -1.18452 -1.08985 1.03407 3.07278 3.14037 -1.02374 1.02256 -0.99730 1.12177 -3.11511 0.99476 3.11383 -1.12305 -3.10854 -0.98845 1.05217 1.04560 -3.11750 -1.07688 -0.97857 1.14151 -3.10105 1.03447 -1.05434 3.13155 -1.09770 3.09668 0.99939 -3.12137 1.07301 -1.02428 -1.04692 3.13719 1.03772 3.10607 1.00699 -1.09248 1.08286 -1.01622 -3.11568 -1.04234 -3.13866 1.04624 3.11534 1.01901 -1.07926 1.09052 -1.00581 -3.10409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000019 0.007756 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.232897e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 10 35 10 4 5 6 10 7 14 15 8 16 17 9 18 19 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 32 33 34 1.4099 0.9955 1.2515 1.5702 1.5593 1.5692 1.5351 1.5451 1.1069 1.1082 1.5447 1.1064 1.1065 1.545 1.1083 1.1068 1.5442 1.1072 1.1086 1.5449 1.1081 1.108 1.5445 1.1086 1.1073 1.1067 1.1063 1.1053 1.1063 1.1055 1.1063 1.1066 1.1053 1.1063 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 4 5 5 6 3 3 3 7 7 14 3 3 3 8 8 16 3 3 3 9 9 18 4 4 4 11 11 20 5 5 5 12 12 22 6 6 6 13 13 24 1 1 2 7 7 7 26 26 27 8 8 8 29 29 30 9 9 9 32 32 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 35 5 6 10 6 10 10 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 108.5128 112.417 107.6486 108.0845 112.4406 107.684 108.4197 115.8887 107.9941 107.8155 108.9609 109.1762 106.6162 115.4398 108.8609 108.8356 109.1153 109.1455 104.9243 115.9833 107.804 108.0238 109.1769 108.8738 106.5807 111.8255 110.1035 109.9043 109.2843 109.2283 106.3388 111.5803 110.2305 110.2405 109.1243 109.063 106.4584 111.7513 109.8319 110.2248 109.3 109.1915 106.3913 120.3893 112.1182 127.4922 111.1227 110.9659 111.3816 107.6008 107.7556 107.8457 110.9538 111.509 110.9907 107.8684 107.4844 107.8651 110.9879 111.406 111.012 107.781 107.6338 107.8553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 4 4 5 5 6 6 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 3 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -0.0019 179.8204 56.6275 179.1331 -66.0203 -179.0002 -56.4946 58.352 -62.0828 60.4227 175.2693 61.1259 -61.9473 -175.7811 -60.5558 176.371 62.5372 -179.9289 56.9979 -56.836 178.7535 -58.5411 56.2732 -56.8884 65.8169 -179.3688 62.055 -175.2397 -60.4254 -59.4919 120.315 178.8281 -1.365 56.9255 -123.2676 175.7473 -62.556 54.2601 53.7538 175.4505 -67.7334 -62.3252 59.3715 176.1875 179.9088 -58.6754 58.5639 -57.1528 64.263 -178.4977 56.98 178.3958 -64.3649 -178.0898 -56.6112 60.2975 59.9299 -178.5915 -61.6828 -56.0589 65.4197 -177.6716 59.3373 -60.3443 179.4924 -62.8299 177.4885 57.3252 -178.7862 61.5322 -58.6311 -59.9957 179.7349 59.4445 177.9488 57.6795 -62.6109 62.0304 -58.239 -178.5294 -59.7096 -179.8222 59.9549 178.5049 58.3923 -61.8306 62.4975 -57.6151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,10,3,1,2/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.3,13.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s3;s7;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253110 0.000000 2.437608 2.457617 0.000000 2.954170 3.498684 1.561816 0.000000 3.754778 2.769840 1.559976 2.557825 0.000000 2.927646 3.510301 1.563694 2.541989 2.585282 0.000000 3.611387 3.677528 2.618293 1.535534 3.074136 3.955819 0.000000 5.040733 4.303213 2.620159 3.133541 1.534545 3.127590 3.717840 0.000000 3.505256 3.679643 2.629362 3.960352 3.171693 1.536962 5.235601 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3.109118 3.193745 2.874540 4.288970 3.455050 2.185920 5.433164 4.417869 1.108561 2.741655 6.749198 5.430452 2.178593 4.399042 4.758458 4.268449 2.962355 3.096475 2.543697 5.730574 5.358027 5.149516 4.118464 0.000000 4.304136 3.937953 2.908056 4.324180 2.819176 2.190047 5.485265 3.242068 1.107340 3.514948 6.825504 4.072949 2.176281 4.768285 4.442037 3.832156 2.250545 2.529138 3.094595 5.496002 5.687232 4.138563 2.719040 1.774240 0.000000 5.321193 5.880946 4.321439 2.819672 4.818167 5.221819 2.200280 4.823024 6.706805 5.096848 1.106706 5.891365 7.692829 3.078882 2.623588 4.637492 5.909002 5.040644 5.267766 2.550080 3.106436 3.903821 5.366227 7.106242 6.962922 0.000000 4.388392 5.361646 4.280799 2.825059 5.185641 5.189323 2.197955 5.664501 6.647130 4.563102 1.106255 6.874315 7.632933 2.552375 3.200320 4.983612 6.161874 5.331038 4.944176 3.103707 2.538871 4.979268 6.170040 6.812225 7.120574 1.785781 0.000000 5.369294 5.627470 4.830298 3.525330 5.238589 6.054541 2.202510 5.611605 7.429341 5.136233 1.105334 6.496566 8.605556 3.771474 3.821148 4.715348 6.246593 6.150883 6.095506 2.517866 2.525929 4.856132 6.368476 7.592954 7.671006 1.786802 1.787462 0.000000 6.486841 5.133381 4.285638 5.196320 2.817827 4.736190 5.577407 2.198421 4.655880 5.172764 6.866044 1.106290 5.751031 6.193759 5.039415 3.124458 2.571859 4.581301 5.833646 4.867697 5.969815 3.103505 2.539732 5.145810 3.712338 6.828397 7.656813 7.356988 0.000000 7.227685 6.226136 4.816992 5.246708 3.523963 5.242499 5.554085 2.204815 5.552254 6.017503 6.543018 1.105475 6.496877 6.279583 4.757785 3.786622 3.788387 4.750741 6.274891 4.753207 6.222662 2.520652 2.523169 6.254471 4.757066 6.235359 7.423706 7.016599 1.787861 0.000000 6.492133 5.120102 4.284115 4.740234 2.814029 5.190594 4.658537 2.198916 5.573091 5.169620 5.791863 1.106324 6.830380 5.837354 4.588458 2.568517 3.116214 5.031503 6.188912 3.721806 5.107968 2.545115 3.103277 6.004224 4.852806 5.746286 6.729237 6.087267 1.784173 1.787852 0.000000 5.319640 5.923413 4.309262 5.214669 4.780029 2.819319 6.694023 4.753607 2.198754 5.110770 7.692120 5.810734 1.106618 5.281484 5.020779 5.874250 4.606199 2.600595 3.108796 6.936958 7.093500 5.297741 3.822565 3.105953 2.544757 7.608834 7.763425 8.712436 5.662968 6.147759 6.753568 0.000000 5.351742 5.698578 4.831602 6.055051 5.232797 3.524882 7.430314 5.582831 2.203057 5.159668 8.605719 6.464077 1.105326 6.102367 6.142632 6.247461 4.717684 3.807372 3.780632 7.677957 7.588189 6.337710 4.815749 2.526107 2.518920 8.717992 8.646880 9.563171 6.053803 6.979647 7.328189 1.787012 0.000000 4.406874 5.455254 4.291372 5.192538 5.185960 2.821479 6.657879 5.630360 2.198785 4.613055 7.632102 6.839317 1.106254 4.956638 5.312367 6.172614 4.995796 3.164738 2.564627 7.131435 6.836599 6.130232 4.926897 2.542816 3.103632 7.749598 7.488307 8.651061 6.697219 7.377286 7.630685 1.786085 1.787563 0.000000 0.995486 2.362966 3.302515 3.802961 4.464378 3.793344 4.245403 5.854087 4.224399 1.967238 5.243597 7.014900 5.257869 3.436988 4.830577 4.574719 4.564323 4.824252 3.429816 4.983629 3.583866 6.106128 6.098175 3.553283 4.937136 6.047282 4.950706 5.852286 7.103650 7.977905 7.106490 6.063809 5.855767 4.997461 0.000000 0.7158315 0.5623918 0.4208202 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 7503 NPrTT= 36924 LenC2= 7090 LenP2D= 23584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.01D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.615064480175 -581.771180117356 -0.156115637181 -581.929213044037 -0.158032926680 -580.733384861096 1.195828182941 -581.905250193591 -1.171865332495 -582.049851738126 -0.144601544536 -582.050055458717 -0.000203720591 -582.050388927720 -0.000333469003 -582.050397686278 -0.000008758558 -582.050515392502 -0.000117706224 -582.050515317008 0.000000075494 -582.050515580436 -0.000000263428 -582.050515854718 -0.000000274282 -582.050515902733 -0.000000048015 -582.050515903623 -0.000000000890 -582.050515903679 -0.000000000056 -582.050515903668 0.000000000010 -582.050515904 17 5.796425933530e+02 -3.126139664225e+03 1.079267740482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.56921314e-02 -1.33322244e-01 -6.29857027e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 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 -0.001569233 -0.019255996 -0.028738298 0.001543950 0.003234730 0.043839609 0.003182378 0.003919920 -0.003279652 -0.001322755 -0.005443081 0.003569647 -0.007909335 -0.003558287 -0.000128708 0.001314879 -0.007693004 0.004604276 -0.002958416 0.002073159 -0.003983697 0.000984827 -0.004994939 0.002417041 0.005565622 0.002540782 -0.002872912 0.000589251 0.028054290 -0.022750815 0.004163643 -0.002315016 0.000081555 0.000840868 0.004042998 -0.000262747 -0.004050718 -0.000131454 0.000546633 -0.002167401 -0.005882835 -0.002377681 -0.001487398 0.006583337 -0.003170425 0.004968618 -0.001967109 0.002075060 -0.004751918 -0.000686147 0.003534339 0.002379610 0.006883678 -0.002735894 0.001714863 -0.006058695 -0.002305805 -0.001345863 0.006032144 0.006059375 -0.000892048 -0.004790519 0.006535150 0.005688749 -0.001001510 -0.006604689 -0.005780043 -0.001363051 -0.006450055 0.001042689 -0.004902391 0.006570538 0.000227653 0.006062724 0.005826888 0.000535596 0.004899342 -0.005433789 0.000498368 -0.005879917 -0.004861720 0.007459519 -0.000242299 0.001539657 -0.005162138 0.000942589 0.005030966 0.000407156 0.007431409 -0.002322139 0.005171949 0.000755990 0.005295427 -0.000498301 0.004796040 -0.005822281 -0.007493490 0.000372116 0.001528360 -0.000469241 -0.005951256 -0.004355258 -0.000421889 -0.006507742 0.009402044 0.043839609 0.007677374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.057982087408 -582.058004072063 -0.000021984656 -582.058004037304 0.000000034760 -582.058004160491 -0.000000123187 -582.058004170053 -0.000000009562 -582.058004174330 -0.000000004278 -582.058004174555 -0.000000000225 -582.058004174564 -0.000000000009 -582.058004175 8 5.789799707116e+02 -3.110968066452e+03 1.072085411069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 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 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 -18.805789 -18.762983 -10.029208 -9.926253 -9.893887 -9.893396 -9.890885 -9.890809 -9.890556 -9.886212 -9.881583 -9.881536 -9.880281 -1.011745 -0.930439 -0.759735 -0.704189 -0.698656 -0.672773 -0.607494 -0.605580 -0.591236 -0.540791 -0.536564 -0.513966 -0.485289 -0.432755 -0.422516 -0.417254 -0.416319 -0.396654 -0.385251 -0.379658 -0.362330 -0.361139 -0.352398 -0.349679 -0.328450 -0.327703 -0.327060 -0.315677 -0.315574 -0.304494 -0.295457 -0.290434 -0.285237 -0.281601 -0.279809 -0.268551 -0.267469 -0.261577 -0.225658 -0.049315 0.036574 0.071644 0.089086 0.091401 0.091816 0.104011 0.114117 0.124889 0.131244 0.137333 0.138122 0.146167 0.146719 0.154013 0.155390 0.161016 0.170564 0.172667 0.180278 0.181466 0.183565 0.187546 0.190599 0.198176 0.205852 0.212339 0.218665 0.229001 0.230663 0.235361 0.239783 0.250440 0.257801 0.265088 0.272025 0.279103 0.284039 0.288814 0.300489 0.309226 0.310366 0.328486 0.330025 0.347999 0.351172 0.370312 0.379935 0.386405 0.401591 0.413915 0.416912 0.434240 0.450562 0.455006 0.458115 0.470409 0.489000 0.508896 0.524180 0.526544 0.560317 0.574998 0.595171 0.606130 0.644200 0.647487 0.699682 0.713534 0.728972 0.744187 0.768242 0.817362 0.850029 0.853174 0.876115 0.897480 0.906223 0.922945 0.974697 0.992280 1.005569 1.007008 1.030068 1.042964 1.056245 1.068787 1.075878 1.087306 1.088439 1.092603 1.107454 1.129572 1.145262 1.153710 1.166106 1.194036 1.203185 1.204898 1.247271 1.256844 1.287086 1.296485 1.309105 1.409488 1.490269 1.524153 1.663378 1.744401 22.419214 22.536646 22.557207 22.572985 22.612258 22.652268 22.656744 22.676550 22.677164 22.710358 22.711448 41.478322 41.556442 29.115985 29.116700 15.956242 15.958235 15.957175 15.957180 15.958207 15.958277 15.958461 15.956861 15.957579 15.957595 15.957589 2.503053 2.858736 1.355392 1.332719 1.356995 1.414770 1.393722 1.391526 1.668809 1.388502 1.417338 1.315445 1.478706 1.136735 1.005364 0.992910 2.056330 1.434429 1.016058 1.118840 1.300915 1.137832 1.171699 1.603627 1.253269 1.161620 1.419597 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13237 0.85936 0.95228 0.89585 1.26609 0.99111 1.18587 0.51933 0.21892 0.41033 1.13253 0.85915 0.97639 0.85234 1.01365 1.30778 1.05564 0.37304 0.44759 0.20475 1.17437 0.81385 0.72306 0.56585 0.87194 0.84878 0.85531 -0.05017 -0.03648 -0.10588 1.17431 0.81413 0.72127 0.66721 0.84619 0.93310 0.87208 0.03925 0.20115 0.15561 1.17428 0.81415 0.71917 0.67935 0.93309 0.84387 0.88696 0.22355 0.05874 0.13902 1.17431 0.81414 0.72116 0.66784 0.84542 0.93415 0.87246 0.03853 0.19834 0.15620 1.17428 0.81424 0.72183 0.62575 0.85247 0.91965 0.88621 0.05334 0.20164 0.13993 1.17428 0.81426 0.72205 0.61979 0.91832 0.85427 0.88395 0.21030 0.05188 0.14589 1.17428 0.81424 0.72189 0.62557 0.85166 0.92102 0.88541 0.05116 0.20553 0.13938 1.17473 0.81372 0.80699 0.29862 0.69334 0.83465 0.87648 0.21917 0.12375 0.08735 1.17426 0.81435 0.72393 0.69328 0.89005 0.91506 0.89465 0.17730 0.22739 0.18904 1.17426 0.81435 0.72399 0.69353 0.91795 0.88315 0.89803 0.23271 0.16594 0.19327 1.17426 0.81435 0.72399 0.69312 0.88858 0.91703 0.89404 0.17454 0.23031 0.18824 0.51169 0.27072 0.51375 0.28673 0.51360 0.26787 0.51355 0.27051 0.51371 0.28865 0.51168 0.26985 0.51552 0.27371 0.51488 0.26843 0.51594 0.27581 0.51600 0.27536 0.51488 0.26942 0.51554 0.27363 0.51074 0.28051 0.51075 0.27675 0.51109 0.27045 0.51072 0.27717 0.51135 0.27315 0.51070 0.27711 0.51078 0.28074 0.51111 0.27048 0.51074 0.27672 0.47361 0.15165 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 O O 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 -0.431506 -0.222853 0.339355 -0.424298 -0.472172 -0.422551 -0.389357 -0.394998 -0.390143 0.071201 -0.699305 -0.697166 -0.698465 0.217589 0.199520 0.218536 0.215943 0.197643 0.218472 0.210764 0.216690 0.208248 0.208639 0.215699 0.210829 0.208757 0.212504 0.218458 0.212107 0.215494 0.212192 0.208479 0.218415 0.212542 0.374741 0.00000 -9.72122011e-03 -1.42100454e-02 -6.51482355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0247 -0.0361 -1.6559 1.6565 -80.9742 -77.1095 -89.9365 0.2228 -0.2698 -1.3555 1.6992 5.5639 -7.2631 0.2228 -0.2698 -1.3555 -2.3870 -52.2319 -5.7110 -2.4135 -6.8341 10.1050 -1.0443 -1.1769 15.9500 0.4843 -2125.0729 -1343.9969 -692.8305 21.9720 -2.8994 26.9362 -101.6295 -3.1040 -17.8663 -596.9070 -465.7341 -340.1671 -13.7510 -4.2391 8.7893 0 -582.0580042 8.19E-9 3.991E-5 1.2633173,4.1365998,-5.3999171,0.1656564,-0.2005589,-1.0077984 C01 [X(C11H22O2)] -0.0097212 -0.01421 -0.6514824 @ 0.000011145 0.000183448 0.000104187 -0.000001126 0.000002995 0.000068438 -0.000056182 0.000101501 -0.000129047 0.000000201 -0.000040601 0.000039681 -0.000012150 0.000010808 0.000021618 0.000047157 -0.000037613 0.000031775 0.000008028 -0.000011347 -0.000043101 -0.000000672 -0.000018603 0.000021371 -0.000010485 0.000006481 -0.000027273 0.000035167 -0.000242208 -0.000090080 0.000000900 -0.000006153 0.000013706 -0.000002496 0.000004235 -0.000006497 0.000005914 -0.000008663 0.000008169 -0.000002146 0.000004937 -0.000012277 -0.000007993 0.000015359 -0.000005641 0.000013503 -0.000007543 -0.000000739 0.000004908 0.000003602 -0.000008897 -0.000008292 0.000035034 -0.000021188 -0.000014096 0.000011984 0.000018786 0.000004378 0.000004617 0.000008580 -0.000001937 0.000004259 0.000031041 0.000003039 -0.000004727 -0.000006631 -0.000011368 0.000002972 -0.000010414 -0.000003592 -0.000019246 0.000009700 0.000002463 0.000000935 -0.000004079 -0.000009694 0.000012570 -0.000012975 -0.000006119 0.000000952 0.000005477 0.000007338 0.000011395 0.000005349 -0.000012040 -0.000006298 0.000002970 -0.000005803 0.000006362 -0.000010917 0.000005752 -0.000005359 0.000000877 0.000005683 0.000003507 -0.000004502 -0.000003253 -0.000003882 0.000011895 0.000005588 -0.000013788 -0.000004120 0.000008278 -0.000001920 -0.000005245 164.11649999999997 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,10,3,1,2/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.3,13.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s3;s7;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000104067 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,10,3,1,2/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.3,13.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s3;s7;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21540.inp" -scrdir="/scratch/" chk=000104067-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 000104067 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 16 16 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 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 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 (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| 0.000209 0.000067 0.113639 0.029197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.529855e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 877.8446710214 174 400 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,10,3,1,2/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.3,13.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s3;s7;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310689 0.000000 2.444191 2.502303 0.000000 2.911047 3.530224 1.570221 0.000000 3.773954 2.814113 1.559319 2.600865 0.000000 2.891822 3.552929 1.569163 2.534143 2.600342 0.000000 3.596550 3.718612 2.640362 1.545089 3.141391 3.965615 0.000000 5.056390 4.358009 2.624337 3.171635 1.544749 3.165960 3.764233 0.000000 3.561372 3.763906 2.640792 3.966523 3.145181 1.545050 5.265082 3.759936 0.000000 1.409879 1.251522 1.535094 2.513682 2.498448 2.518141 3.093231 3.923926 3.100533 0.000000 4.630232 5.151803 3.994571 2.558539 4.594328 5.083880 1.544243 4.945052 6.517914 4.459913 0.000000 6.321363 5.163238 3.979516 4.583256 2.555102 4.578404 4.859751 1.544916 4.856640 5.047768 6.023116 0.000000 4.623456 5.217957 3.994965 5.083507 4.583158 2.557615 6.518030 4.908116 1.544522 4.486078 7.616248 5.982546 0.000000 2.542685 3.877800 2.182826 1.106918 3.536253 2.703402 2.173475 4.173513 4.165526 2.725256 2.742475 5.635187 5.087202 0.000000 3.891211 4.469395 2.181403 1.108208 2.867833 2.716952 2.177225 2.857805 4.187588 3.464593 2.814829 4.302775 5.128903 1.776222 0.000000 4.021877 2.683281 2.184245 2.846553 1.106366 3.544080 2.799772 2.174770 4.139149 2.692065 4.279025 2.766680 5.624502 3.832413 3.268561 0.000000 4.008856 2.696125 2.184023 3.544417 1.106513 2.850842 4.132604 2.175270 2.809829 2.690377 5.629292 2.765837 4.276344 4.348707 3.869994 1.754704 0.000000 3.878552 4.485989 2.180413 2.718154 2.865499 1.108332 4.186709 2.849443 2.177292 3.467701 5.141172 4.295154 2.794041 2.999529 2.429554 3.865682 3.272715 0.000000 2.524321 3.899869 2.182220 2.701648 3.535949 1.106822 4.165210 4.168208 2.172237 2.731282 5.077704 5.630609 2.757709 2.398636 2.994425 4.348721 3.836357 1.775834 0.000000 4.357313 3.930747 2.922579 2.188453 2.833151 4.329151 1.107238 3.246477 5.498741 3.537154 2.177162 4.079291 6.826285 3.093528 2.512059 2.266984 3.847907 4.436230 4.772267 0.000000 3.155562 3.112894 2.857305 2.186937 3.417970 4.280245 1.108629 4.391952 5.418272 2.717820 2.177470 5.396739 6.748606 2.562011 3.096426 2.913770 4.224723 4.750455 4.402901 1.773605 0.000000 5.256145 4.837186 2.879211 2.829485 2.190421 3.529517 3.263760 1.108093 4.465511 4.265296 4.192811 2.176314 5.538614 3.851456 2.264732 2.544605 3.097490 3.063696 4.362632 2.715657 4.104014 0.000000 5.245790 4.844779 2.878467 3.537181 2.190446 2.822470 4.471631 1.107957 3.254506 4.264165 5.577383 2.175417 4.143145 4.370174 3.076332 3.097067 2.545892 2.257331 3.844684 4.141554 5.129193 1.775138 0.000000 3.109118 3.193745 2.874540 4.288970 3.455050 2.185920 5.433165 4.417869 1.108560 2.741654 6.749198 5.430453 2.178593 4.399042 4.758458 4.268448 2.962356 3.096475 2.543697 5.730574 5.358027 5.149516 4.118464 0.000000 4.304136 3.937953 2.908057 4.324181 2.819176 2.190047 5.485265 3.242069 1.107340 3.514948 6.825504 4.072950 2.176281 4.768285 4.442037 3.832156 2.250546 2.529138 3.094595 5.496002 5.687232 4.138563 2.719040 1.774240 0.000000 5.321193 5.880945 4.321438 2.819672 4.818168 5.221819 2.200279 4.823024 6.706805 5.096848 1.106705 5.891365 7.692829 3.078882 2.623588 4.637492 5.909002 5.040645 5.267765 2.550080 3.106436 3.903821 5.366228 7.106242 6.962922 0.000000 4.388392 5.361644 4.280799 2.825058 5.185641 5.189323 2.197955 5.664500 6.647130 4.563102 1.106255 6.874315 7.632933 2.552374 3.200319 4.983612 6.161874 5.331037 4.944176 3.103707 2.538871 4.979268 6.170040 6.812224 7.120574 1.785780 0.000000 5.369295 5.627469 4.830298 3.525329 5.238589 6.054541 2.202510 5.611605 7.429341 5.136234 1.105334 6.496567 8.605556 3.771474 3.821147 4.715348 6.246593 6.150883 6.095506 2.517867 2.525929 4.856133 6.368476 7.592954 7.671006 1.786801 1.787462 0.000000 6.486841 5.133381 4.285638 5.196319 2.817827 4.736189 5.577407 2.198421 4.655880 5.172763 6.866044 1.106290 5.751031 6.193759 5.039415 3.124457 2.571859 4.581301 5.833646 4.867696 5.969814 3.103505 2.539731 5.145810 3.712338 6.828397 7.656813 7.356988 0.000000 7.227685 6.226137 4.816992 5.246708 3.523964 5.242500 5.554085 2.204816 5.552254 6.017503 6.543018 1.105475 6.496878 6.279584 4.757786 3.786622 3.788387 4.750742 6.274892 4.753207 6.222662 2.520652 2.523169 6.254471 4.757067 6.235359 7.423706 7.016600 1.787861 0.000000 6.492133 5.120103 4.284115 4.740234 2.814030 5.190594 4.658537 2.198916 5.573091 5.169620 5.791863 1.106324 6.830380 5.837354 4.588458 2.568517 3.116214 5.031504 6.188912 3.721806 5.107968 2.545114 3.103277 6.004224 4.852807 5.746286 6.729236 6.087267 1.784173 1.787852 0.000000 5.319639 5.923412 4.309262 5.214669 4.780028 2.819318 6.694022 4.753607 2.198754 5.110769 7.692120 5.810734 1.106618 5.281484 5.020779 5.874249 4.606198 2.600594 3.108796 6.936958 7.093499 5.297741 3.822565 3.105953 2.544757 7.608834 7.763424 8.712436 5.662967 6.147759 6.753568 0.000000 5.351742 5.698578 4.831603 6.055052 5.232797 3.524882 7.430314 5.582831 2.203057 5.159668 8.605720 6.464078 1.105326 6.102368 6.142632 6.247460 4.717684 3.807372 3.780633 7.677957 7.588189 6.337709 4.815749 2.526107 2.518920 8.717992 8.646880 9.563172 6.053803 6.979648 7.328189 1.787013 0.000000 4.406873 5.455254 4.291371 5.192538 5.185959 2.821478 6.657879 5.630360 2.198785 4.613055 7.632102 6.839317 1.106254 4.956637 5.312367 6.172613 4.995796 3.164737 2.564627 7.131435 6.836598 6.130231 4.926897 2.542815 3.103631 7.749598 7.488306 8.651061 6.697218 7.377286 7.630685 1.786084 1.787563 0.000000 0.995486 2.362966 3.302515 3.802962 4.464378 3.793345 4.245404 5.854087 4.224399 1.967239 5.243598 7.014901 5.257869 3.436989 4.830577 4.574719 4.564323 4.824252 3.429817 4.983629 3.583867 6.106128 6.098176 3.553283 4.937136 6.047282 4.950706 5.852286 7.103649 7.977905 7.106490 6.063809 5.855767 4.997461 0.000000 C11H22O2 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 0 164.11649999999997 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,10,3,1,2/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.3,13.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s3;s7;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7158315 0.5623918 0.4208202 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= 7503 NPrTT= 36924 LenC2= 7090 LenP2D= 23584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.01D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.643647147358 -581.790568697057 -0.146921549699 -581.922719675094 -0.132150978036 -580.631931127213 1.290788547881 -581.901224878558 -1.269293751345 -582.056473441989 -0.155248563432 -582.057131674597 -0.000658232608 -582.057710311716 -0.000578637118 -582.057729810001 -0.000019498285 -582.058014845997 -0.000285035997 -582.058013757889 0.000001088108 -582.058015480751 -0.000001722862 -582.058015612863 -0.000000132112 -582.058015667145 -0.000000054282 -582.058015669161 -0.000000002016 -582.058015669258 -0.000000000097 -582.058015669268 -0.000000000010 -582.058015669 17 5.789798838394e+02 -3.110967987078e+03 1.072085416548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597633. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.27D+02 4.45D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 2.87D+01 1.51D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 1.13D-01 5.21D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 3.08D-05 6.82D-04. 41 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 2.70D-09 4.91D-06. 4 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 8.59D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.897 0.003 127.742 0.155 0.769 114.420 178.976 0.171 198.181 0.783 6.688 211.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1953.200S 2017-07-29T01:52:04.000+02:00 -18.80578 -18.76298 -10.02921 -9.92625 -9.89389 -9.89340 -9.89089 -9.89081 -9.89056 -9.88621 -9.88159 -9.88153 -9.88028 -1.01174 -0.93043 -0.75974 -0.70419 -0.69866 -0.67277 -0.60750 -0.60558 -0.59123 -0.54079 -0.53656 -0.51397 -0.48529 -0.43275 -0.42252 -0.41726 -0.41632 -0.39665 -0.38525 -0.37966 -0.36233 -0.36114 -0.35240 -0.34968 -0.32845 -0.32770 -0.32706 -0.31568 -0.31557 -0.30450 -0.29546 -0.29044 -0.28524 -0.28160 -0.27981 -0.26855 -0.26747 -0.26158 -0.22565 -0.04931 0.03658 0.07164 0.08908 0.09140 0.09181 0.10401 0.11412 0.12489 0.13124 0.13734 0.13812 0.14617 0.14672 0.15401 0.15539 0.16101 0.17057 0.17267 0.18028 0.18146 0.18356 0.18755 0.19060 0.19818 0.20585 0.21234 0.21867 0.22900 0.23067 0.23536 0.23978 0.25045 0.25780 0.26509 0.27202 0.27910 0.28404 0.28882 0.30049 0.30923 0.31037 0.32849 0.33002 0.34801 0.35118 0.37032 0.37994 0.38641 0.40159 0.41392 0.41691 0.43424 0.45057 0.45501 0.45811 0.47042 0.48900 0.50891 0.52418 0.52655 0.56031 0.57500 0.59517 0.60611 0.64419 0.64749 0.69970 0.71351 0.72894 0.74420 0.76825 0.81736 0.85002 0.85318 0.87611 0.89748 0.90622 0.92295 0.97469 0.99227 1.00556 1.00701 1.03006 1.04297 1.05624 1.06879 1.07587 1.08730 1.08844 1.09260 1.10745 1.12957 1.14526 1.15371 1.16611 1.19403 1.20318 1.20490 1.24728 1.25684 1.28711 1.29648 1.30910 1.40948 1.49026 1.52416 1.66340 1.74441 22.41921 22.53664 22.55720 22.57298 22.61226 22.65226 22.65674 22.67654 22.67716 22.71036 22.71145 41.47833 41.55645 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 O O 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 -0.431528 -0.222899 0.339552 -0.424325 -0.472461 -0.422657 -0.389459 -0.394918 -0.390147 0.071325 -0.699273 -0.697179 -0.698442 0.217602 0.199520 0.218580 0.216004 0.197598 0.218518 0.210767 0.216719 0.208261 0.208605 0.215705 0.210868 0.208750 0.212499 0.218456 0.212112 0.215495 0.212193 0.208476 0.218411 0.212540 0.374731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.056797 -0.222899 0.339552 -0.007203 -0.037877 -0.006541 0.038028 0.021948 0.036426 0.071325 -0.059568 -0.057379 -0.059015 0.00000 -9.22175889e-03 -5.42063698e-02 -6.49387621e-01 1.30897495e+02 2.71392620e-03 1.27741869e+02 1.55436972e-01 7.69392345e-01 1.14419805e+02 -3.7069 -0.0009 -0.0004 0.0006 5.0986 10.9701 33.6932 52.3847 55.5041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5028 52.2140 55.2648 65.5187 79.3191 84.9020 96.6261 113.3200 143.8441 211.4146 220.4169 228.5441 239.4601 269.9184 282.7251 290.3046 316.9219 322.3616 349.5035 364.7638 494.0407 525.4185 573.1525 610.8641 711.9845 717.9020 738.0639 749.8527 753.8597 828.5197 837.5709 873.9434 883.4595 898.2592 918.5055 959.7299 997.6526 1023.9036 1036.6456 1053.7934 1056.1465 1080.6072 1095.3872 1096.1373 1118.9352 1156.9392 1161.8174 1194.6935 1233.4165 1248.4239 1248.9543 1274.5669 1283.3622 1293.7943 1294.6854 1308.0089 1308.5902 1328.0740 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