Gaussian 09 GINC-KIMIK2125 CBGUSER 000084531 EM64L-G09RevD.01 14-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 136.1064 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,2,6,4,3,1/E:(1,2)/rA:27OCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s3;s2s5;s5s6;s3;s4;s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24970.inp" -scrdir="/scratch/" chk=000084531.chk nprocshared=8 mem=31GB #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 000084531 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 16 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 15.9949146 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 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 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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 3 6 3 4 7 12 6 9 5 10 11 7 8 13 8 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4281 1.4356 1.5143 1.574 1.5737 1.0954 1.5091 1.4804 1.5662 1.5205 1.5145 1.5627 1.5486 1.0954 1.5105 1.0789 1.0953 1.0936 1.096 1.096 1.0944 1.0954 1.0949 1.0966 1.092 1.0965 1.0965 1.0966 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 1 1 2 2 6 2 2 2 5 5 10 4 4 4 7 7 8 1 1 3 3 8 2 2 2 5 5 15 5 5 5 6 6 17 3 3 3 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 4 7 12 7 12 12 2 9 6 9 9 5 10 11 10 11 11 7 8 13 8 13 13 8 14 8 14 14 5 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 112.5058 115.4681 112.8264 83.8204 115.5868 113.6982 116.5383 114.3789 114.5621 118.8846 119.7849 84.3542 114.886 116.6689 115.0581 116.3679 108.2239 84.4391 114.5283 115.391 114.6908 114.2852 111.227 115.5501 118.0312 116.0438 121.8157 115.2738 84.4817 116.1831 116.9401 115.4403 117.2346 106.0185 112.3046 109.2554 109.6504 109.1817 109.3923 106.9072 110.8185 112.0689 110.4193 107.7227 107.9866 107.6653 110.5433 115.2465 110.5814 106.3198 107.3539 106.3929 110.604 110.5445 115.6719 107.1905 106.3165 106.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4 4 4 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 4 4 4 12 12 12 2 2 9 9 1 1 1 2 2 2 6 6 6 2 2 2 10 10 10 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 5 5 5 10 10 10 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 1 1 1 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 6 9 1 6 9 1 6 9 5 10 11 5 10 11 5 10 11 5 15 16 5 15 16 5 15 16 8 14 8 14 19 20 21 19 20 21 19 20 21 7 8 13 7 8 13 7 8 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 15 16 2 15 16 2 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 112.888 47.4053 -103.7471 18.9727 -46.51 162.3376 -114.1435 -179.6262 29.2215 -80.1226 164.8339 36.6069 34.9216 -80.122 151.651 148.2735 33.23 -94.997 77.0153 -38.6691 -165.1686 -35.0018 -150.6863 82.8143 -150.2716 94.044 -32.4555 2.1079 -147.4792 152.9799 3.3928 -156.955 -36.5854 83.4367 58.9259 179.2956 -60.6824 -90.7018 29.6679 149.69 -35.157 79.482 -149.4371 79.7143 -165.6467 -34.5658 -152.1828 -37.5438 93.5372 -73.2704 47.2926 167.9812 -168.8468 -48.2838 72.4048 59.0779 179.6409 -59.6705 71.55 -169.8894 -49.362 168.7945 -72.6448 47.8825 -59.8376 58.7231 179.2504 35.1582 151.5776 -82.3706 -79.3179 37.1014 163.1532 150.5443 -93.0363 33.0155 -44.4895 76.8079 -166.3303 50.8215 172.1189 -71.0193 -177.5585 -56.261 60.6007 -68.8829 169.7775 53.1048 -3.7739 -125.1135 118.2138 147.8211 26.4814 -90.1913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4761 LenP2D= 17170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.89D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00505 0.00607 0.00805 0.01713 0.01961 0.02126 0.02259 0.02789 0.02960 0.03056 0.03202 0.03759 0.04377 0.04449 0.05003 0.05195 0.05389 0.05412 0.05713 0.05780 0.05841 0.05945 0.06057 0.06572 0.06919 0.07306 0.08054 0.08316 0.09023 0.10117 0.10563 0.12929 0.13170 0.14109 0.15689 0.15927 0.15990 0.16000 0.16002 0.16013 0.16043 0.16214 0.16282 0.16671 0.18693 0.20644 0.22601 0.23060 0.24313 0.26214 0.26541 0.28142 0.28378 0.29939 0.30976 0.31916 0.32183 0.33814 0.34067 0.34071 0.34090 0.34105 0.34148 0.34176 0.34201 0.34239 0.34276 0.34318 0.34343 0.34565 0.34969 0.35206 0.35954 0.38312 RFO step: Lambda=-2.00736096D-07. 1 2 3 0.00089013 0.00000132 0.00000000 0.00000128 0.00000008 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.89136 2.87023 2.90720 3.02097 2.96385 2.08680 2.84072 2.86090 3.00750 2.92112 2.91254 2.96955 2.93110 2.08719 2.89705 2.07762 2.07777 2.08101 2.09393 2.09302 2.09003 2.08563 2.08984 2.09185 2.08556 2.09214 2.09278 2.09242 2.08418 1.90213 1.91359 1.95384 1.52664 2.05499 2.07012 2.01590 1.99260 1.98673 2.05706 2.13319 1.48129 1.94964 2.09079 1.95292 2.07746 1.88629 1.52918 1.94645 2.03730 1.90334 2.06762 1.94358 2.05278 1.95646 2.05898 2.07861 2.03954 1.51079 2.02151 1.96453 2.04078 1.97422 1.92279 1.94497 1.92220 1.92257 1.88979 1.91489 1.86755 1.93435 1.93831 1.92677 1.89630 1.88122 1.88516 1.92784 1.97217 1.92502 1.87926 1.87789 1.87833 1.92941 1.92162 1.98248 1.87094 1.87736 1.87779 2.02616 0.85955 -1.81481 0.38208 -0.78452 2.82430 -1.95289 -3.11949 0.48932 -1.44558 2.89077 0.66044 0.47277 -1.47406 2.57879 2.58845 0.64162 -1.58872 1.42890 -0.63680 -2.87098 -0.47817 -2.54387 1.50513 -2.58027 1.63722 -0.59696 -0.01648 -2.66507 2.63503 -0.01356 -2.85884 -0.74925 1.34129 0.97314 3.08274 -1.10991 -1.65978 0.44982 2.54035 -0.47174 1.44046 -2.58139 1.47176 -2.89923 -0.63789 -2.59025 -0.67806 1.58328 -1.27887 0.82748 2.93064 -2.90599 -0.79963 1.30352 1.05686 -3.11997 -1.01682 1.26426 -2.95499 -0.84793 3.03636 -1.18289 0.92417 -0.99479 1.06915 -3.10698 0.48044 2.52804 -1.49341 -1.47379 0.57381 2.83555 2.56274 -1.67284 0.58889 -0.80656 1.29108 -2.93617 0.85325 2.95090 -1.27636 -3.11611 -1.01847 1.03746 -1.23497 2.93158 0.89908 -0.01641 -2.13304 2.11764 2.64318 0.52655 -1.50596 -0.00008 -0.00009 0.00009 0.00003 0.00001 -0.00004 -0.00006 0.00009 0.00003 0.00006 0.00000 -0.00002 0.00004 -0.00003 0.00008 0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00009 0.00023 0.00021 0.00005 -0.00010 -0.00022 0.00032 0.00017 0.00014 0.00008 0.00000 0.00017 -0.00010 0.00036 0.00000 -0.00020 0.00006 -0.00002 0.00005 -0.00002 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00008 -0.00012 -0.00017 -0.00011 -0.00007 0.00007 0.00002 0.00026 0.00018 -0.00006 0.00006 -0.00020 0.00015 -0.00002 -0.00029 0.00031 -0.00024 0.00015 0.00003 0.00010 -0.00011 0.00019 -0.00016 0.00026 -0.00023 0.00012 0.00012 0.00003 0.00008 -0.00021 0.00008 -0.00001 -0.00031 0.00007 -0.00037 0.00041 -0.00005 0.00039 -0.00003 -0.00017 -0.00016 0.00002 -0.00021 0.00007 -0.00026 0.00022 0.00011 0.00007 0.00005 -0.00015 0.00015 0.00004 -0.00009 -0.00001 -0.00018 -0.00017 -0.00022 0.00007 0.00026 0.00028 0.00012 0.00004 -0.00001 0.00015 0.00006 0.00001 -0.00006 -0.00014 -0.00019 -0.00013 0.00015 0.00011 -0.00024 0.00005 0.00000 0.00011 0.00040 0.00035 0.00006 -0.00007 -0.00035 0.00022 0.00009 -0.00019 0.00008 -0.00004 -0.00032 0.00004 0.00032 -0.00001 0.00026 -0.00279 -0.00260 -0.00263 -0.00275 -0.00256 -0.00259 -0.00277 -0.00258 -0.00261 0.00023 0.00009 -0.00018 -0.00010 -0.00024 -0.00051 -0.00015 -0.00029 -0.00056 0.00039 0.00037 0.00038 0.00063 0.00062 0.00062 0.00060 0.00058 0.00058 0.00045 0.00032 0.00040 0.00074 0.00062 0.00070 0.00056 0.00043 0.00052 -0.00021 -0.00017 0.00013 -0.00011 -0.00007 0.00023 0.00014 0.00018 0.00049 0.00007 0.00009 0.00033 0.00007 0.00009 0.00033 0.00010 0.00012 0.00036 -0.00021 -0.00056 -0.00040 -0.00010 -0.00045 -0.00028 -0.00029 -0.00064 -0.00047 -0.00032 -0.00031 0.00006 -0.00010 -0.00002 -0.00001 -0.00005 0.00004 -0.00005 0.00009 -0.00004 -0.00013 0.00002 0.00002 0.00001 0.00001 0.00010 -0.00006 -0.00007 -0.00001 -0.00005 0.00001 -0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00008 -0.00001 -0.00005 0.00008 0.00005 0.00002 0.00003 0.00012 0.00007 -0.00018 0.00010 -0.00009 0.00002 -0.00006 0.00015 0.00011 -0.00010 0.00010 0.00028 -0.00006 -0.00015 -0.00014 -0.00001 0.00004 0.00018 -0.00007 0.00028 -0.00024 -0.00010 -0.00007 0.00025 -0.00011 0.00006 -0.00003 -0.00006 -0.00009 0.00007 0.00000 -0.00003 0.00012 -0.00012 0.00001 -0.00009 0.00004 0.00011 0.00006 0.00001 0.00006 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00003 -0.00003 0.00002 0.00027 0.00029 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0.00035 0.00011 0.00012 0.00012 -0.00022 -0.00034 -0.00024 -0.00001 -0.00014 -0.00004 0.00002 -0.00010 0.00000 -0.00021 -0.00032 -0.00011 -0.00043 -0.00054 -0.00033 0.00009 -0.00001 0.00020 0.00036 0.00028 0.00065 0.00053 0.00044 0.00082 0.00024 0.00016 0.00053 -0.00038 -0.00058 -0.00053 -0.00034 -0.00054 -0.00050 -0.00052 -0.00072 -0.00067 2.89100 2.86982 2.90750 3.02108 2.96389 2.08669 2.84044 2.86127 3.00761 2.92135 2.91257 2.96943 2.93129 2.08711 2.89742 2.07763 2.07767 2.08100 2.09385 2.09305 2.08996 2.08558 2.08980 2.09186 2.08551 2.09214 2.09273 2.09234 2.08406 1.90189 1.91348 1.95372 1.52679 2.05506 2.07041 2.01612 1.99267 1.98685 2.05668 2.13344 1.48118 1.94938 2.09103 1.95282 2.07772 1.88623 1.52939 1.94662 2.03743 1.90304 2.06775 1.94334 2.05294 1.95676 2.05893 2.07897 2.03910 1.51077 2.02143 1.96447 2.04074 1.97391 1.92317 1.94486 1.92250 1.92261 1.88962 1.91469 1.86768 1.93402 1.93839 1.92643 1.89656 1.88144 1.88529 1.92790 1.97209 1.92511 1.87928 1.87780 1.87832 1.92923 1.92141 1.98229 1.87104 1.87758 1.87809 2.02655 0.85988 -1.81454 0.38244 -0.78422 2.82454 -1.95272 -3.11939 0.48938 -1.44573 2.89078 0.66058 0.47253 -1.47414 2.57885 2.58864 0.64197 -1.58822 1.42889 -0.63674 -2.87134 -0.47796 -2.54359 1.50499 -2.58030 1.63725 -0.59735 -0.01651 -2.66469 2.63487 -0.01331 -2.86228 -0.75251 1.33801 0.96976 3.07953 -1.11314 -1.66316 0.44660 2.53712 -0.47152 1.44044 -2.58147 1.47164 -2.89958 -0.63831 -2.59031 -0.67835 1.58293 -1.27882 0.82755 2.93070 -2.90566 -0.79928 1.30387 1.05696 -3.11985 -1.01670 1.26404 -2.95533 -0.84817 3.03635 -1.18302 0.92414 -0.99477 1.06905 -3.10698 0.48023 2.52772 -1.49352 -1.47422 0.57327 2.83522 2.56284 -1.67285 0.58909 -0.80620 1.29136 -2.93552 0.85378 2.95134 -1.27554 -3.11587 -1.01831 1.03799 -1.23535 2.93100 0.89854 -0.01675 -2.13358 2.11714 2.64267 0.52583 -1.50663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000022 0.005684 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.655492e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 3 6 3 4 7 12 6 9 5 10 11 7 8 13 8 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.53 1.5189 1.5384 1.5986 1.5684 1.1043 1.5032 1.5139 1.5915 1.5458 1.5412 1.5714 1.5511 1.1045 1.5331 1.0994 1.0995 1.1012 1.1081 1.1076 1.106 1.1037 1.1059 1.107 1.1036 1.1071 1.1075 1.1073 1.1029 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 3 4 4 7 1 1 2 2 6 2 2 2 5 5 10 4 4 4 7 7 8 1 1 3 3 8 2 2 2 5 5 15 5 5 5 6 6 17 3 3 3 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 4 7 12 7 12 12 2 9 6 9 9 5 10 11 10 11 11 7 8 13 8 13 13 8 14 8 14 14 5 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 108.9842 109.6408 111.9468 87.4702 117.7423 118.6092 115.5027 114.1677 113.8311 117.8611 122.2226 84.8715 111.7062 119.7932 111.8939 119.0296 108.0767 87.6158 111.5234 116.7289 109.0534 118.4659 111.3591 117.6157 112.0971 117.9707 119.0954 116.8573 86.5618 115.8238 112.5591 116.9279 113.1147 110.1678 111.4383 110.1338 110.155 108.2769 109.7152 107.0026 110.8301 111.0568 110.3958 108.6498 107.7861 108.0119 110.457 112.9972 110.2956 107.6734 107.5952 107.6201 110.5472 110.1008 113.5878 107.197 107.5648 107.5895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 4 4 4 12 12 12 2 2 9 9 1 1 1 2 2 2 6 6 6 2 2 2 10 10 10 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 5 5 5 10 10 10 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 1 1 1 3 3 3 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 6 9 1 6 9 1 6 9 5 10 11 5 10 11 5 10 11 5 15 16 5 15 16 5 15 16 8 14 8 14 19 20 21 19 20 21 19 20 21 7 8 13 7 8 13 7 8 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 15 16 2 15 16 2 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 116.0904 49.2489 -103.9811 21.8918 -44.9498 161.8202 -111.8923 -178.7339 28.0361 -82.8258 165.6291 37.8401 27.0879 -84.4573 147.7538 148.3071 36.7619 -91.027 81.8699 -36.4858 -164.4952 -27.3973 -145.753 86.2377 -147.8385 93.8059 -34.2035 -0.9445 -152.6975 150.9761 -0.7769 -163.7997 -42.9287 76.85 55.7569 176.6279 -63.5934 -95.0984 25.7726 145.5513 -27.0285 82.5321 -147.9027 84.3256 -166.1138 -36.5486 -148.4102 -38.8497 90.7155 -73.2741 47.4112 167.9131 -166.5008 -45.8155 74.6864 60.5535 -178.7612 -58.2593 72.4365 -169.3085 -48.583 173.9707 -67.7744 52.9511 -56.9972 61.2577 -178.0168 27.5271 144.8459 -85.5663 -84.4417 32.8771 162.4649 146.8344 -95.8468 33.741 -46.2123 73.9737 -168.2303 48.8879 169.0739 -73.1301 -178.5402 -58.3542 59.4418 -70.7585 167.9673 51.5133 -0.9401 -122.2143 121.3317 151.4433 30.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,11,9,7,8,5,2,6,4,3,1/E:(1,2)/rA:27OCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s3;s2s5;s5s6;s3;s4;s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.502995 0.000000 1.428137 1.514253 0.000000 3.575106 1.574039 2.568122 0.000000 3.126921 2.108438 2.763423 1.566193 0.000000 1.435622 2.543652 1.509108 2.970971 2.540745 0.000000 2.867240 1.573652 2.611261 2.102548 1.562719 3.026671 0.000000 2.492620 2.802270 2.561380 2.620109 1.548616 1.510496 2.619564 0.000000 2.444697 2.578810 1.480405 3.565125 4.141956 2.586225 3.956434 3.879939 0.000000 4.938263 2.608389 3.922719 1.520472 2.604224 4.477404 2.790993 3.972644 4.770050 0.000000 4.117244 2.628886 2.962620 1.514455 2.617908 3.125273 3.514347 3.016425 3.526964 2.458791 0.000000 3.217019 1.095362 2.186253 2.273028 3.099710 3.501624 2.249842 3.896846 2.731397 2.796148 3.236686 0.000000 4.122058 3.104975 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1.107451 3.354829 4.249189 4.295589 5.150925 4.730064 3.991629 5.177933 2.800386 4.296260 4.283516 2.495922 3.755844 3.030073 0.000000 5.130264 3.635672 4.002303 2.185056 3.030027 3.878043 4.237196 3.406631 4.642772 2.745530 1.107260 4.288594 3.273257 4.234605 5.116228 4.714683 2.971399 4.427459 4.132500 5.208337 5.501010 3.111045 3.765574 2.503613 1.782573 0.000000 3.807439 2.966842 2.665461 2.225363 2.975321 2.527019 3.893321 2.745569 3.106826 3.494623 1.102903 3.692506 3.704313 2.682851 4.527235 4.689802 2.495141 3.833090 2.712652 3.497194 4.105411 3.766615 4.394929 3.765690 1.783269 1.783396 0.000000 1.6824025 1.0585928 0.9388868 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4757 LenP2D= 17114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.81D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.905198390978 -464.986529421937 -0.081331030959 -465.162690716510 -0.176161294573 -465.164797680899 -0.002106964389 -465.167820433753 -0.003022752854 -465.168096486214 -0.000276052460 -465.168100818844 -0.000004332630 -465.168326995187 -0.000226176342 -465.168327632994 -0.000000637807 -465.168327582062 0.000000050932 -465.168327707150 -0.000000125088 -465.168327707866 -0.000000000716 -465.168327708224 -0.000000000358 -465.168327708235 -0.000000000010 -465.168327708241 -0.000000000007 -465.168327708 15 4.635443321206e+02 -2.454936253469e+03 8.398757982419e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 4160749568 MDV= 4109121704 LenX= 4109121704 LenY= 4109101099 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.39492262e-01 -3.64314185e-01 -4.96901827e-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 8 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 0.048117244 0.037946838 0.039959291 -0.026898381 -0.006589312 0.029368681 -0.022420978 -0.009896751 -0.015615801 0.018111547 -0.006793194 -0.024292741 -0.025754579 0.013116260 0.009086515 -0.026564159 -0.000524136 -0.015859498 0.043218962 0.016117289 -0.002522647 -0.009413806 0.000610208 0.006124433 0.002684002 -0.016651644 0.000610944 -0.005995270 -0.001157269 0.003326953 -0.005338910 -0.008527181 -0.010652874 0.002980997 -0.008774363 0.002475602 -0.003953012 0.005493424 -0.005958536 0.012847882 -0.005081437 -0.006855850 0.007158511 0.002176821 0.001630700 -0.005811575 -0.005695059 -0.003392395 -0.002699560 -0.000423356 -0.006547405 0.001765871 0.007471918 0.001760282 -0.004053292 -0.005962258 -0.002537256 0.004542440 0.002432098 -0.002333977 0.001650103 -0.004349260 0.006542212 -0.000240710 -0.007085457 -0.000402264 0.000615691 0.004108124 0.006155131 -0.003978354 0.001519788 -0.005659147 -0.002263118 -0.007740454 0.000485382 -0.006266199 0.001202039 -0.004461163 0.007958650 0.003056323 -0.000434570 0.048117244 0.013445499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.190161931681 -465.190185744906 -0.000023813226 -465.190185162999 0.000000581908 -465.190256257389 -0.000071094390 -465.190256663042 -0.000000405653 -465.190256564001 0.000000099041 -465.190256703879 -0.000000139878 -465.190256707881 -0.000000004002 -465.190256707975 -0.000000000094 -465.190256707972 0.000000000004 -465.190256707986 -0.000000000014 -465.190256708 11 4.627793431559e+02 -2.436610315725e+03 8.312626756684e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 4160749568 MDV= 4109121704 LenX= 4109121704 LenY= 4109101099 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= 10153 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 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 -18.752621 -9.950314 -9.941977 -9.912987 -9.901210 -9.900383 -9.898338 -9.889160 -9.882242 -9.882078 -9.882029 -0.943134 -0.786545 -0.685388 -0.677916 -0.660390 -0.613200 -0.593386 -0.542345 -0.532925 -0.506447 -0.450107 -0.428030 -0.410202 -0.402149 -0.389149 -0.380412 -0.377152 -0.362145 -0.349565 -0.341650 -0.337322 -0.329149 -0.321983 -0.312187 -0.294727 -0.281536 -0.269102 -0.255207 -0.249200 -0.227062 -0.199326 0.042672 0.049469 0.076523 0.085798 0.094037 0.101722 0.110399 0.116150 0.124891 0.127113 0.132976 0.137495 0.145882 0.147792 0.153730 0.164958 0.175090 0.177315 0.189728 0.199217 0.208919 0.209751 0.217341 0.230835 0.232896 0.240383 0.249680 0.265902 0.269744 0.282355 0.302801 0.305294 0.309635 0.325969 0.335228 0.344745 0.355807 0.364562 0.379262 0.382606 0.395308 0.408921 0.426758 0.441728 0.449401 0.461899 0.467363 0.472844 0.486846 0.511944 0.529372 0.549766 0.551101 0.575336 0.588532 0.623245 0.653316 0.697193 0.748989 0.772450 0.817798 0.860477 0.891758 0.905160 0.934545 0.946257 0.956097 0.997089 1.024607 1.041232 1.065245 1.066769 1.096277 1.107563 1.129917 1.144890 1.160146 1.175222 1.186348 1.203948 1.229534 1.272817 1.280341 1.297208 1.332239 1.374295 1.396831 1.508930 1.706307 22.409099 22.550762 22.585393 22.611503 22.641018 22.657521 22.662202 22.674446 22.704496 22.724526 41.544367 29.117775 15.957550 15.957105 15.960193 15.957053 15.958537 15.956968 15.955448 15.956134 15.956655 15.956112 2.238369 1.373156 1.399009 1.558397 1.422989 1.359205 1.609549 1.434725 1.451589 1.505123 1.022815 1.379512 1.108639 1.134085 1.216131 1.085338 1.075185 1.049576 1.086148 1.193389 1.234760 1.107886 1.169625 1.239205 1.586623 1.401179 1.423897 1.444617 1.464066 1.608353 2.317000 1.930679 2.206007 1.071707 1.142867 1.159179 1.107346 1.157110 1.242839 1.283436 1.113171 1.297320 1.287182 1.167757 1.174930 1.039004 1.120368 1.147587 1.095302 1.120300 1.371326 1.379312 1.147251 1.265161 1.247003 1.213539 1.334428 1.418762 1.528074 1.602113 1.581522 1.486056 1.535932 1.514152 1.587778 1.841872 1.647535 1.681418 1.917848 1.734826 2.245338 2.118184 2.063845 2.395543 2.183411 1.851051 1.905822 2.281490 2.158792 2.171430 2.340796 2.091032 1.651739 2.027930 1.929644 2.074156 1.918568 1.931102 1.890564 2.400667 2.129297 2.406890 2.777005 2.779790 2.941443 2.981909 3.052378 3.141790 2.935720 3.044636 2.895186 3.021022 2.854190 2.657294 2.680241 2.754973 2.673369 2.696547 2.714776 2.738188 2.735920 2.768460 2.750022 2.701978 2.686224 2.843330 3.110050 2.875846 3.290706 5.193381 57.422523 57.412423 57.412238 57.400986 57.401526 57.392084 57.389327 57.390863 57.389898 57.371681 105.844124 4.627793431559D+02 PT1025.200S 2017-06-14T17:35:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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 -0.268503 -0.336588 0.424439 0.385154 -0.238907 -0.239272 -0.549768 -0.443558 -0.814886 -0.781593 -0.813926 0.250244 0.240444 0.240172 0.258242 0.223036 0.210048 0.224143 0.233576 0.234065 0.225166 0.216156 0.234213 0.217180 0.211193 0.214791 0.244740 0.00000 -9.90038 -9.89834 -9.88916 -9.88224 -9.88208 -9.88203 -0.94313 -0.78655 -0.68539 -0.67792 -0.66039 -0.61320 -0.59339 -0.54234 -0.53292 -0.50645 -0.45011 -0.42803 -0.41020 -0.40215 -0.38915 -0.38041 -0.37715 -0.36215 -0.34957 -0.34165 -0.33732 -0.32915 -0.32198 -0.31219 -0.29473 -0.28154 -0.26910 -0.25521 -0.24920 -0.22706 -0.19933 0.04267 0.04947 0.07652 0.08580 0.09404 0.10172 0.11040 0.11615 0.12489 0.12711 0.13298 0.13750 0.14588 0.14779 0.15373 0.16496 0.17509 0.17732 0.18973 0.19922 0.20892 0.20975 0.21734 0.23084 0.23290 0.24038 0.24968 0.26590 0.26974 0.28236 0.30280 0.30529 0.30963 0.32597 0.33523 0.34474 0.35581 0.36456 0.37926 0.38261 0.39531 0.40892 0.42676 0.44173 0.44940 0.46190 0.46736 0.47284 0.48685 0.51194 0.52937 0.54977 0.55110 0.57534 0.58853 0.62324 0.65332 0.69719 0.74899 0.77245 0.81780 0.86048 0.89176 0.90516 0.93454 0.94626 0.95610 0.99709 1.02461 1.04123 1.06525 1.06677 1.09628 1.10756 1.12992 1.14489 1.16015 1.17522 1.18635 1.20395 1.22953 1.27282 1.28034 1.29721 1.33224 1.37429 1.39683 1.50893 1.70631 22.40910 22.55076 22.58539 22.61150 22.64102 22.65752 22.66220 22.67445 22.70450 22.72453 41.54437 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 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 -18.75262 -9.95031 -9.94198 -9.91299 -9.90121 -9.90038 -9.89834 -9.88916 -9.88224 -9.88208 -9.88203 -0.94313 -0.78655 -0.68539 -0.67792 -0.66039 -0.61320 -0.59339 -0.54234 -0.53292 -0.50645 -0.45011 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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 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|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 1.13273 0.85893 0.97412 0.97523 1.18315 1.09513 1.02912 0.40201 0.35542 0.31077 1.17437 0.81397 0.72250 0.65097 0.84664 0.88649 0.86954 0.00175 0.18213 0.17113 1.17446 0.81385 0.75920 0.44971 0.83540 0.82474 0.85896 -0.03524 -0.12215 0.01089 1.17445 0.81399 0.72598 0.48920 0.84798 0.84406 0.84648 -0.06383 -0.01221 -0.02024 1.17440 0.81406 0.72295 0.61159 0.87818 0.86453 0.84515 0.16271 0.11712 0.03794 1.17443 0.81401 0.75415 0.58514 0.86941 0.88987 0.79778 0.14873 0.07947 0.10419 1.17431 0.81415 0.72344 0.65694 0.93043 0.84963 0.86882 0.27574 0.14598 0.10092 1.17427 0.81418 0.72474 0.63751 0.86148 0.90004 0.90827 0.08532 0.16647 0.16414 1.17421 0.81428 0.72509 0.72647 0.91834 0.88246 0.92926 0.22062 0.16653 0.24484 1.17425 0.81424 0.72382 0.71622 0.87356 0.91644 0.91642 0.15813 0.23825 0.23233 1.17424 0.81424 0.72306 0.72138 0.92277 0.90403 0.88504 0.24665 0.21681 0.17646 0.51865 0.23882 0.51975 0.24170 0.51765 0.25510 0.51132 0.21867 0.51609 0.26560 0.51223 0.28073 0.50916 0.26761 0.50895 0.26359 0.50868 0.25982 0.50797 0.26486 0.51049 0.27864 0.51371 0.25657 0.51033 0.27857 0.50967 0.27955 0.50950 0.27550 0.51455 0.25112 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 O 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 -0.316599 -0.319503 0.430182 0.354126 -0.228627 -0.217181 -0.540346 -0.436421 -0.802116 -0.763664 -0.784683 0.242532 0.238547 0.227251 0.270004 0.218316 0.207045 0.223222 0.227454 0.231498 0.227171 0.210869 0.229716 0.211104 0.210777 0.215000 0.234326 0.00000 -7.26195333e-01 -4.18168287e-01 -5.67835188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8458 -1.0629 -1.4433 2.5729 -72.4118 -66.2034 -67.0355 -3.1740 -3.6541 -2.1819 -3.8616 2.3469 1.5147 -3.1740 -3.6541 -2.1819 0.9735 8.7684 3.7958 5.3062 -3.3423 -8.3397 4.5771 3.6290 1.6795 -3.0131 -1097.1886 -591.2378 -430.8885 -22.9545 -23.2753 10.0746 -10.8149 -10.8306 -13.1622 -276.4116 -240.4231 -173.2200 -7.7545 -1.4419 -4.1200 0 -465.1902567 2.755E-9 6.494E-5 -2.8710096,1.7448436,1.1261659,-2.3598048,-2.7167264,-1.6221715 C01 [X(C10H16O1)] -0.7261953 -0.4181683 -0.5678352 @ -0.000076203 -0.000078841 -0.000096170 -0.000133385 -0.000041737 0.000130173 0.000102622 0.000231456 -0.000097625 0.000096447 -0.000008280 -0.000123890 -0.000071281 -0.000038316 0.000098652 0.000118958 -0.000125474 0.000199139 0.000062392 0.000074709 0.000038625 -0.000063479 0.000103033 -0.000083915 0.000051781 -0.000173865 -0.000007340 -0.000058019 0.000003382 0.000043710 -0.000008413 -0.000044493 -0.000078022 0.000029860 0.000011651 -0.000039810 0.000039214 -0.000004721 -0.000004225 -0.000031216 0.000026515 -0.000031454 0.000001180 -0.000029463 -0.000031037 -0.000008113 -0.000003454 -0.000028785 0.000028376 -0.000005456 0.000023660 0.000021581 -0.000002608 0.000010963 -0.000022824 0.000033283 0.000009821 -0.000021382 0.000003224 -0.000007757 -0.000003844 0.000026631 -0.000013745 -0.000010488 0.000006681 -0.000001281 0.000014467 -0.000004945 -0.000014382 -0.000005330 0.000002752 0.000013362 -0.000008401 0.000021709 0.000020253 -0.000008388 0.000002388 0.000037753 -0.000036114 0.000014238 0.000033326 136.1064 AuxInfo=1/0/N:10,11,9,7,8,5,2,6,4,3,1/E:(1,2)/rA:27OCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s3;s2s5;s5s6;s3;s4;s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000084531 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,2,6,4,3,1/E:(1,2)/rA:27OCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s3;s2s5;s5s6;s3;s4;s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26805.inp" -scrdir="/scratch/" chk=000084531-Freq.chk nprocshared=8 mem=31GB #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 000084531 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 16 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 15.9949146 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 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 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| 0.000418 0.000115 0.038447 0.007325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.563074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 677.3780225298 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:10,11,9,7,8,5,2,6,4,3,1/E:(1,2)/rA:27OCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s3;s2s5;s5s6;s3;s4;s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.595129 0.000000 1.530041 1.538427 0.000000 3.662207 1.598626 2.553913 0.000000 3.236900 2.152586 2.807513 1.591500 0.000000 1.518858 2.548587 1.503244 2.927274 2.548390 0.000000 2.779499 1.568403 2.539427 2.189556 1.571418 2.888348 0.000000 2.610722 2.844455 2.602259 2.598079 1.551072 1.533051 2.542939 0.000000 2.555322 2.614498 1.513924 3.564385 4.215925 2.641716 3.926862 3.960328 0.000000 5.021816 2.602494 3.919170 1.545792 2.599434 4.451402 2.915075 3.955806 4.774722 0.000000 4.274744 2.716526 3.006599 1.541248 2.699798 3.157209 3.613454 3.054264 3.566562 2.498683 0.000000 3.289773 1.104287 2.203654 2.327783 3.160179 3.507445 2.310407 3.947620 2.736581 2.823949 3.328160 0.000000 4.237159 3.154994 3.911185 2.309545 1.104495 3.513921 2.311663 2.207631 5.308278 2.803130 3.296409 4.065222 0.000000 2.184494 3.518330 2.252953 3.767687 3.503817 1.099430 3.986903 2.254306 2.863082 5.313446 3.590691 4.395849 4.381776 0.000000 2.324553 2.274025 2.710983 3.170337 2.289804 2.876344 1.099510 2.707507 4.101740 4.014285 4.461238 2.946722 2.972511 3.929464 0.000000 3.806275 2.235571 3.501891 2.656930 2.245155 3.980652 1.101221 3.508202 4.763282 2.765466 4.193819 2.586866 2.595151 5.076938 1.804580 0.000000 3.516857 3.619383 3.323306 2.959043 2.194724 2.154882 3.507612 1.108062 4.473432 4.254497 2.913351 4.699796 2.543334 2.436378 3.797138 4.388547 0.000000 2.822723 3.603960 3.333252 3.552504 2.194633 2.173149 2.893495 1.107576 4.728149 4.781881 4.149927 4.678792 2.550243 2.773600 2.694678 3.788682 1.781086 0.000000 3.493971 2.869303 2.169336 3.421110 4.423026 3.202631 4.358407 4.323750 1.105998 4.484342 3.072211 2.883747 5.451720 3.356255 4.769250 5.100392 4.640109 5.249075 0.000000 2.709195 3.552661 2.170417 4.399567 4.855564 2.770204 4.695850 4.255467 1.103666 5.727061 4.209652 3.804106 5.934801 2.583287 4.704504 5.629332 4.663102 4.918629 1.794993 0.000000 2.957045 2.919887 2.163778 4.157935 4.828111 3.487202 4.192362 4.760749 1.105898 5.162936 4.397533 2.663024 5.919692 3.821785 4.283487 4.880456 5.408768 5.436107 1.787031 1.787711 0.000000 5.506837 2.960617 4.221941 2.193381 3.551931 5.006368 3.669388 4.780857 4.748891 1.106957 2.746052 2.816240 3.886033 5.793904 4.739838 3.504893 5.054749 5.685018 4.275976 5.758905 5.025556 0.000000 5.166333 2.791341 4.276053 2.222721 2.780037 4.859413 2.655463 4.291880 5.252953 1.103633 3.490436 2.889645 2.852967 5.838112 3.703975 2.104782 4.780037 4.929191 5.136314 6.241413 5.480273 1.784697 0.000000 5.787984 3.557550 4.736420 2.191436 2.969147 5.008858 3.682126 4.262819 5.624476 1.107113 2.724498 3.906079 2.811095 5.786740 4.757956 3.524711 4.321619 5.059573 5.259186 6.500146 6.128087 1.786612 1.784215 0.000000 4.873274 3.090847 3.430343 2.190899 3.630978 3.928202 4.266254 4.077773 3.577093 2.716770 1.107452 3.354829 4.249188 4.295589 5.150926 4.730064 3.991628 5.177933 2.800386 4.296260 4.283515 2.495922 3.755844 3.030073 0.000000 5.130264 3.635672 4.002303 2.185056 3.030027 3.878043 4.237196 3.406632 4.642772 2.745530 1.107260 4.288594 3.273258 4.234606 5.116229 4.714683 2.971399 4.427460 4.132500 5.208337 5.501009 3.111045 3.765574 2.503613 1.782572 0.000000 3.807439 2.966842 2.665461 2.225363 2.975320 2.527019 3.893321 2.745569 3.106827 3.494623 1.102903 3.692506 3.704312 2.682851 4.527234 4.689802 2.495140 3.833090 2.712652 3.497195 4.105411 3.766615 4.394928 3.765690 1.783269 1.783396 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:10,11,9,7,8,5,2,6,4,3,1/E:(1,2)/rA:27OCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s3;s2s5;s5s6;s3;s4;s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6824025 1.0585926 0.9388866 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= 4851 NPrTT= 24150 LenC2= 4757 LenP2D= 17114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.81D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.943452773739 -465.016850953720 -0.073398179981 -465.177642040282 -0.160791086562 -465.180271811279 -0.002629770997 -465.189817741481 -0.009545930202 -465.190251133353 -0.000433391872 -465.190255714064 -0.000004580711 -465.190208525646 0.000047188419 -465.190208807560 -0.000000281915 -465.190208881721 -0.000000074161 -465.190208966297 -0.000000084575 -465.190208979979 -0.000000013682 -465.190208980214 -0.000000000236 -465.190208980245 -0.000000000031 -465.190208980239 0.000000000006 -465.190208980 15 4.627796196836e+02 -2.436610569582e+03 8.312627183884e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016683. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 9.55D+01 2.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 2.25D+01 1.21D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 3.66D-02 3.07D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 9.42D-06 3.26D-04. 37 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 4.59D-10 1.70D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 4.40D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.671 -0.670 101.837 0.207 -2.058 96.127 167.528 -8.220 169.765 -6.808 -4.387 167.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT800.300S 2017-06-14T17:39:23.000+02:00 -18.75262 -9.95031 -9.94199 -9.91297 -9.90120 -9.90038 -9.89834 -9.88915 -9.88224 -9.88207 -9.88202 -0.94314 -0.78654 -0.68539 -0.67791 -0.66039 -0.61320 -0.59339 -0.54234 -0.53293 -0.50645 -0.45011 -0.42803 -0.41020 -0.40215 -0.38915 -0.38041 -0.37715 -0.36215 -0.34957 -0.34165 -0.33732 -0.32915 -0.32198 -0.31219 -0.29473 -0.28154 -0.26910 -0.25521 -0.24920 -0.22706 -0.19933 0.04268 0.04947 0.07653 0.08581 0.09405 0.10172 0.11040 0.11615 0.12489 0.12712 0.13298 0.13750 0.14588 0.14780 0.15374 0.16497 0.17509 0.17732 0.18972 0.19922 0.20892 0.20975 0.21734 0.23084 0.23290 0.24038 0.24968 0.26591 0.26974 0.28236 0.30280 0.30530 0.30964 0.32599 0.33523 0.34476 0.35581 0.36455 0.37928 0.38261 0.39530 0.40893 0.42677 0.44174 0.44941 0.46191 0.46737 0.47286 0.48684 0.51195 0.52936 0.54978 0.55113 0.57536 0.58852 0.62328 0.65335 0.69721 0.74900 0.77247 0.81784 0.86048 0.89176 0.90517 0.93455 0.94626 0.95610 0.99709 1.02460 1.04125 1.06524 1.06677 1.09628 1.10757 1.12992 1.14489 1.16016 1.17523 1.18635 1.20394 1.22954 1.27282 1.28033 1.29720 1.33223 1.37431 1.39683 1.50894 1.70631 22.40910 22.55077 22.58539 22.61150 22.64102 22.65753 22.66221 22.67445 22.70450 22.72453 41.54437 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 O 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 -0.316614 -0.319617 0.430192 0.354502 -0.228750 -0.217241 -0.540185 -0.436229 -0.802110 -0.763679 -0.784880 0.242506 0.238544 0.227288 0.269987 0.218237 0.206976 0.223216 0.227445 0.231511 0.227158 0.210822 0.229689 0.211073 0.210780 0.215021 0.234359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.316614 -0.077111 0.430192 0.354502 0.009794 0.010046 -0.051961 -0.006037 -0.115996 -0.112094 -0.124721 0.00000 -7.43358209e-01 4.59238334e-01 5.11295139e-01 1.06671293e+02 -6.69602456e-01 1.01836623e+02 2.07401395e-01 -2.05835522e+00 9.61270440e+01 -19.7250 -9.8908 0.0005 0.0006 0.0007 7.1533 151.1834 170.0714 177.6838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 151.1525 170.0657 177.6560 192.9298 214.5789 228.0121 288.7176 322.7809 342.4393 374.6805 382.9820 429.5216 452.4925 484.6920 497.5932 609.0828 631.3302 653.0988 740.4650 794.0883 810.2632 845.9350 884.5565 890.6866 930.7911 936.1316 939.1081 959.4119 989.8714 1000.7059 1033.5534 1057.6214 1061.5890 1083.8977 1091.9681 1116.3884 1150.2433 1190.2798 1195.0949 1216.7568 1219.4499 1237.0378 1256.4320 1266.5274 1295.7579 1312.9341 1337.9530 1375.5503 1389.0697 1393.2352 1412.1739 1447.6244 1459.9636 1464.2962 1468.6307 1473.5818 1474.5254 1485.8914 1494.0656 2967.8451 2971.9250 2979.9255 2981.2743 3024.9190 3026.4760 3034.4372 3048.1526 3051.4867 3056.0467 3067.3489 3076.4447 3079.9625 3086.8566 3089.8656 3122.1467 2.1752 1.3206 1.3849 1.6531 2.0268 1.2073 2.1189 2.5506 2.8959 2.4767 2.9990 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