Gaussian 09 GINC-KIMIK2131 CBGUSER 000094181 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;;s9;s5;s6;s1s3s9;s2s4s10;s7;s8;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13547.inp" -scrdir="/scratch/" chk=000094181.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 000094181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 5 13 6 14 13 14 7 11 17 8 12 18 15 19 20 16 21 22 10 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4313 1.3665 1.4312 1.3664 1.2234 1.2232 1.5301 1.5228 1.0975 1.5301 1.5227 1.0975 1.523 1.096 1.0969 1.523 1.0961 1.097 1.527 1.5136 1.096 1.0965 1.5137 1.0963 1.0961 1.0959 1.0951 1.0939 1.096 1.0951 1.0941 1.0946 1.0944 1.0946 1.0947 1.0944 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 6 1 1 1 7 7 11 2 2 2 8 8 12 5 5 5 15 15 19 6 6 6 16 16 21 10 10 10 13 13 23 9 9 9 14 14 25 5 5 5 27 27 28 6 6 6 30 30 31 1 1 3 2 2 4 7 7 7 33 33 34 8 8 8 36 36 37 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 11 17 11 17 17 8 12 18 12 18 18 15 19 20 19 20 20 16 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 9 9 4 10 10 33 34 35 34 35 35 36 37 38 37 38 38 115.4625 115.4889 109.1382 108.8407 109.0093 111.22 108.6915 109.9079 109.1383 108.8461 109.0074 111.2187 108.6848 109.912 112.2639 109.9417 109.7632 109.27 107.9611 107.507 112.269 109.9434 109.7606 109.2718 107.9563 107.5055 112.7738 109.7364 109.4523 108.2262 108.1152 108.4312 112.7501 109.5637 109.6249 108.1114 108.2394 108.4476 110.9447 110.8456 112.4668 108.3975 106.8333 107.1439 110.9559 110.8496 112.4604 108.3996 106.8284 107.1374 125.8547 108.8243 125.3197 125.8422 108.8293 125.3273 110.9359 111.48 110.0954 108.3798 108.0381 107.7888 110.9334 111.4851 110.0941 108.3831 108.0371 107.7849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 14 14 14 6 6 1 1 1 11 11 11 17 17 17 1 1 1 7 7 7 17 17 17 2 2 2 12 12 12 18 18 18 2 2 2 8 8 8 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 13 13 13 23 23 23 24 24 24 10 10 23 23 24 24 9 9 25 25 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 13 13 6 6 6 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 7 11 17 3 9 8 12 18 4 10 15 19 20 15 19 20 15 19 20 27 28 29 27 28 29 27 28 29 16 21 22 16 21 22 16 21 22 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 25 26 14 25 26 14 25 26 1 3 1 3 1 3 2 4 2 4 2 4 -179.4861 58.9649 -60.9089 30.0025 -150.3947 -179.4857 58.9634 -60.9176 30.0084 -150.391 58.2879 -179.8493 -61.7891 178.383 -59.7542 58.306 -60.4876 61.3752 179.4355 52.7033 173.1909 -66.8892 -67.5678 52.9198 172.8398 172.0181 -67.4943 52.4257 58.276 -179.8541 -61.7964 178.3771 -59.753 58.3047 -60.4935 61.3764 179.4341 52.7043 173.2047 -66.8853 -67.5697 52.9307 172.8407 172.0227 -67.4769 52.4331 58.3192 -62.568 177.857 -63.9258 175.1871 55.6121 179.4373 58.5501 -61.0249 58.3211 -62.5721 177.8554 -63.9307 175.1761 55.6036 179.4359 58.5427 -61.0298 -178.3003 -57.8519 61.046 60.969 -178.5825 -59.6847 -57.9088 62.5396 -178.5625 176.7931 -3.6014 -61.6171 117.9883 55.6379 -124.7567 179.4211 -0.9757 58.1435 -122.2533 -59.1358 120.4674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 8288 LenP2D= 26048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.70D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00168 0.00233 0.00315 0.00333 0.00400 0.00445 0.00467 0.00481 0.00736 0.01261 0.02178 0.02478 0.03442 0.03554 0.03666 0.03842 0.03922 0.04020 0.04601 0.04834 0.04880 0.04917 0.05119 0.05197 0.05346 0.05421 0.05481 0.05583 0.05597 0.05615 0.05627 0.05653 0.05690 0.05759 0.07908 0.08140 0.08507 0.08632 0.09347 0.09365 0.12200 0.12507 0.12861 0.13202 0.14610 0.15564 0.15793 0.15976 0.15995 0.16004 0.16012 0.16028 0.16029 0.16055 0.16106 0.16193 0.16863 0.18023 0.18693 0.19248 0.21824 0.21997 0.22238 0.22521 0.24241 0.24774 0.25005 0.25156 0.26620 0.27142 0.29569 0.29738 0.30069 0.30077 0.30205 0.30865 0.30953 0.31925 0.33508 0.33852 0.33973 0.34018 0.34028 0.34047 0.34072 0.34085 0.34105 0.34136 0.34146 0.34161 0.34219 0.34234 0.34261 0.34283 0.34290 0.34296 0.34319 0.34377 0.34527 0.34978 0.35717 0.40933 0.41053 0.51644 0.54095 0.90459 0.93892 RFO step: Lambda=-2.41795999D-08. 1 2 0.00091260 0.00000065 0.00000024 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.85698 2.63066 2.85733 2.63070 2.37200 2.37209 2.90218 2.89959 2.09197 2.90196 2.89966 2.09204 2.91484 2.09422 2.09228 2.91501 2.09420 2.09233 2.90792 2.87160 2.08457 2.09422 2.87185 2.09433 2.08479 2.08725 2.08906 2.08433 2.08722 2.08915 2.08430 2.09073 2.08609 2.08792 2.09063 2.08592 2.08788 2.04865 2.04686 1.84288 1.89354 1.86467 1.99204 1.94000 1.92402 1.84300 1.89375 1.86440 1.99240 1.94001 1.92358 1.98073 1.87613 1.89576 1.92002 1.92271 1.86430 1.98004 1.87594 1.89630 1.92058 1.92247 1.86437 1.95442 1.95790 1.90050 1.90960 1.88800 1.84915 1.95281 1.90213 1.95812 1.88826 1.90939 1.84897 1.93155 1.91846 1.93459 1.89093 1.90169 1.88547 1.93135 1.91923 1.93442 1.89074 1.90176 1.88518 2.15936 1.92899 2.19465 2.15880 1.93006 2.19417 1.94020 1.93055 1.93777 1.88495 1.88189 1.88641 1.94072 1.92933 1.93784 1.88483 1.88202 1.88707 -2.67882 1.46203 -0.61206 0.04316 -3.07917 -2.68301 1.45722 -0.61632 0.04074 -3.08256 1.12528 -3.03070 -1.01952 -3.07979 -0.95258 1.05860 -0.89048 1.23674 -3.03527 1.04054 3.12855 -1.07148 -1.00866 1.07935 -3.12068 3.07680 -1.11837 0.96478 1.11370 -3.04215 -1.03071 -3.09082 -0.96348 1.04795 -0.90180 1.22554 -3.04621 1.04074 3.12888 -1.07114 -1.00899 1.07916 -3.12086 3.07654 -1.11850 0.96467 1.04264 -1.05136 3.13760 -1.05994 3.12925 1.03502 -3.11066 1.07853 -1.01570 1.04594 -1.04743 3.14145 -1.05632 3.13349 1.03919 -3.10732 1.08249 -1.01181 -2.76930 -0.68186 1.36014 1.35881 -2.83693 -0.79493 -0.68225 1.40519 -2.83599 -2.75663 0.40470 -0.57462 2.58672 1.43218 -1.68967 -2.77166 0.38868 1.41595 -1.70689 -0.59066 2.56968 -0.00004 0.00004 -0.00005 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00000 -0.00005 0.00005 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00036 -0.00033 -0.00044 0.00008 0.00017 -0.00026 -0.00022 -0.00023 -0.00021 -0.00007 -0.00024 -0.00019 -0.00023 -0.00014 -0.00009 -0.00013 -0.00023 -0.00018 -0.00022 0.00005 -0.00001 0.00004 0.00005 0.00000 0.00005 0.00018 0.00013 0.00018 0.00038 0.00048 0.00047 0.00041 0.00051 0.00050 0.00032 0.00042 0.00041 0.00034 0.00037 0.00033 0.00038 0.00041 0.00037 0.00043 0.00046 0.00042 0.00037 0.00037 0.00040 0.00034 0.00034 0.00037 0.00032 0.00032 0.00035 0.00027 0.00024 0.00029 0.00014 0.00010 0.00015 0.00012 0.00008 0.00013 0.00062 0.00044 0.00044 0.00056 0.00037 0.00037 0.00053 0.00034 0.00034 -0.00054 -0.00045 -0.00042 -0.00033 -0.00048 -0.00039 0.00147 0.00160 0.00170 0.00184 0.00167 0.00180 2.85687 2.63076 2.85720 2.63077 2.37198 2.37209 2.90218 2.89964 2.09198 2.90200 2.89965 2.09206 2.91483 2.09423 2.09228 2.91499 2.09419 2.09235 2.90787 2.87158 2.08458 2.09426 2.87180 2.09438 2.08476 2.08727 2.08905 2.08433 2.08723 2.08914 2.08432 2.09073 2.08612 2.08792 2.09063 2.08594 2.08788 2.04861 2.04684 1.84283 1.89368 1.86472 1.99197 1.93993 1.92404 1.84295 1.89383 1.86447 1.99236 1.94003 1.92353 1.98070 1.87615 1.89573 1.92007 1.92273 1.86428 1.98002 1.87604 1.89619 1.92062 1.92247 1.86437 1.95446 1.95797 1.90048 1.90959 1.88791 1.84915 1.95281 1.90198 1.95823 1.88819 1.90946 1.84899 1.93150 1.91847 1.93462 1.89090 1.90170 1.88550 1.93138 1.91919 1.93440 1.89076 1.90176 1.88517 2.15936 1.92894 2.19471 2.15877 1.93011 2.19414 1.94020 1.93055 1.93779 1.88495 1.88191 1.88637 1.94073 1.92935 1.93785 1.88484 1.88202 1.88702 -2.67918 1.46170 -0.61251 0.04324 -3.07900 -2.68327 1.45699 -0.61655 0.04054 -3.08263 1.12503 -3.03089 -1.01975 -3.07994 -0.95268 1.05846 -0.89071 1.23656 -3.03549 1.04059 3.12854 -1.07144 -1.00861 1.07935 -3.12063 3.07699 -1.11825 0.96496 1.11408 -3.04167 -1.03024 -3.09040 -0.96297 1.04846 -0.90148 1.22596 -3.04580 1.04108 3.12924 -1.07081 -1.00860 1.07956 -3.12049 3.07698 -1.11804 0.96509 1.04301 -1.05099 3.13800 -1.05960 3.12959 1.03538 -3.11034 1.07885 -1.01535 1.04622 -1.04719 -3.14145 -1.05619 3.13359 1.03934 -3.10720 1.08257 -1.01168 -2.76868 -0.68142 1.36058 1.35937 -2.83656 -0.79455 -0.68173 1.40553 -2.83565 -2.75717 0.40425 -0.57504 2.58638 1.43170 -1.69006 -2.77019 0.39028 1.41765 -1.70506 -0.58899 2.57148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.003452 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.101759e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 5 13 6 14 13 14 7 11 17 8 12 18 15 19 20 16 21 22 10 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.5119 1.3921 1.512 1.3921 1.2552 1.2553 1.5358 1.5344 1.107 1.5357 1.5344 1.1071 1.5425 1.1082 1.1072 1.5426 1.1082 1.1072 1.5388 1.5196 1.1031 1.1082 1.5197 1.1083 1.1032 1.1045 1.1055 1.103 1.1045 1.1055 1.103 1.1064 1.1039 1.1049 1.1063 1.1038 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 6 1 1 1 7 7 11 2 2 2 8 8 12 5 5 5 15 15 19 6 6 6 16 16 21 10 10 10 13 13 23 9 9 9 14 14 25 5 5 5 27 27 28 6 6 6 30 30 31 1 1 3 2 2 4 7 7 7 33 33 34 8 8 8 36 36 37 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 11 17 11 17 17 8 12 18 12 18 18 15 19 20 19 20 20 16 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 9 9 4 10 10 33 34 35 34 35 35 36 37 38 37 38 38 117.379 117.2764 105.5891 108.492 106.838 114.1352 111.154 110.2384 105.5962 108.5041 106.8222 114.1563 111.1542 110.2133 113.4877 107.4945 108.6191 110.0092 110.1629 106.8168 113.4478 107.4836 108.6503 110.0414 110.1493 106.8205 111.9801 112.1791 108.8906 109.4122 108.1743 105.9487 111.8876 108.9842 112.1919 108.1893 109.4 105.938 110.6695 109.9197 110.8436 108.3422 108.9587 108.0297 110.6583 109.964 110.8338 108.3313 108.963 108.0126 123.7223 110.5232 125.7443 123.69 110.5843 125.7165 111.165 110.6123 111.0262 108.0 107.8246 108.0831 111.1949 110.5424 111.0301 107.9928 107.8318 108.121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 5 5 14 14 14 6 6 1 1 1 11 11 11 17 17 17 1 1 1 7 7 7 17 17 17 2 2 2 12 12 12 18 18 18 2 2 2 8 8 8 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 13 13 13 23 23 23 24 24 24 10 10 23 23 24 24 9 9 25 25 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 5 5 5 13 13 6 6 6 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 7 11 17 3 9 8 12 18 4 10 15 19 20 15 19 20 15 19 20 27 28 29 27 28 29 27 28 29 16 21 22 16 21 22 16 21 22 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 25 26 14 25 26 14 25 26 1 3 1 3 1 3 2 4 2 4 2 -153.4851 83.7681 -35.0686 2.4728 -176.4234 -153.7251 83.4923 -35.3126 2.3345 -176.6174 64.4736 -173.6462 -58.4141 -176.4591 -54.5789 60.6533 -51.0205 70.8597 -173.9081 59.6186 179.2526 -61.3915 -57.7917 61.8422 -178.8019 176.2879 -64.0781 55.2778 63.8102 -174.3022 -59.0556 -177.0908 -55.2032 60.0434 -51.6694 70.2183 -174.5351 59.6297 179.2715 -61.3718 -57.8106 61.8311 -178.8121 176.273 -64.0853 55.2715 59.739 -60.2383 179.7711 -60.73 179.2927 59.3021 -178.2277 61.795 -58.1956 59.9281 -60.0134 -180.0081 -60.5229 179.5356 59.5409 -178.0364 62.0221 -57.9725 -158.6691 -39.0675 77.9305 77.8543 -162.5441 -45.5461 -39.0901 80.5115 -162.4905 -157.9435 23.1877 -32.9233 148.2079 82.0581 -96.8108 -158.8042 22.2699 81.1281 -97.7978 -33.8423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;;s9;s5;s6;s1s3s9;s2s4s10;s7;s8;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.015693 0.000000 2.307039 5.063312 0.000000 5.060209 2.306655 5.067547 0.000000 1.431290 7.147732 2.777655 6.350655 0.000000 7.153303 1.431204 6.360150 2.777750 8.271568 0.000000 2.413678 8.364628 4.254987 7.251283 1.530115 9.426524 0.000000 8.369473 2.413623 7.259915 4.255001 9.426882 1.530129 10.676117 0.000000 2.343766 3.711674 2.434895 2.841404 3.611647 4.839554 4.696968 6.086339 0.000000 3.711105 2.343866 2.842668 2.434926 4.830392 3.611859 6.079679 4.696942 1.527028 0.000000 2.403180 7.053083 3.072681 6.431633 1.522808 8.042594 2.519312 9.150239 3.901298 4.888122 0.000000 7.071985 2.403078 6.455311 3.073038 8.054149 1.522669 9.160041 2.519190 4.916394 3.901748 7.584002 0.000000 1.366531 4.875794 1.223361 4.344506 2.365960 6.097870 3.678495 7.204000 1.513613 2.532240 2.840558 6.125302 0.000000 4.874385 1.366434 4.345927 1.223170 6.089775 2.366148 7.197124 3.678550 2.531997 1.513739 6.101981 2.840901 3.882286 0.000000 2.906728 8.811651 4.786101 7.596378 2.535065 9.942256 1.522988 11.200590 5.118531 6.540198 3.881792 9.872044 4.179989 7.610755 0.000000 8.805780 2.906705 7.592568 4.786043 9.933386 2.535183 11.192442 1.523024 6.532126 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13228 0.85935 0.94279 0.89504 1.02145 1.22727 1.21592 0.14498 0.38651 0.42381 1.13228 0.85935 0.94280 0.89512 1.01999 1.21179 1.23288 0.14343 0.37668 0.43503 1.13247 0.85919 0.97392 0.84545 1.31638 1.07280 1.01148 0.43746 0.19659 0.36754 1.13247 0.85919 0.97392 0.84525 1.31651 1.07653 1.00778 0.43736 0.19852 0.36557 1.17438 0.81409 0.74839 0.50472 0.78606 0.92822 0.85784 0.00568 0.10340 0.02827 1.17438 0.81409 0.74840 0.50465 0.78466 0.90356 0.88403 0.00544 0.08378 0.04804 1.17425 0.81421 0.72689 0.60445 0.88716 0.90513 0.89011 0.13540 0.16287 0.09237 1.17425 0.81421 0.72687 0.60458 0.88720 0.90177 0.89334 0.13602 0.15133 0.10345 1.17419 0.81417 0.72616 0.63269 0.85365 0.90738 0.94776 0.07489 0.13699 0.24628 1.17419 0.81417 0.72619 0.63276 0.85362 0.90845 0.94653 0.07529 0.13461 0.24923 1.17418 0.81428 0.72577 0.69052 0.93335 0.93786 0.86993 0.23889 0.23504 0.13016 1.17418 0.81428 0.72573 0.69065 0.93360 0.93500 0.87249 0.23943 0.23265 0.13216 1.17457 0.81388 0.80469 0.23600 0.86565 0.87703 0.72210 0.04503 0.07299 0.15275 1.17457 0.81388 0.80473 0.23549 0.86574 0.87633 0.72290 0.04451 0.07322 0.15274 1.17420 0.81436 0.72568 0.67496 0.92807 0.92536 0.87419 0.22475 0.22044 0.13336 1.17420 0.81436 0.72569 0.67495 0.92835 0.92204 0.87720 0.22514 0.21516 0.13821 0.51895 0.25790 0.51895 0.25786 0.51675 0.28113 0.51630 0.27507 0.51672 0.28118 0.51627 0.27506 0.50861 0.22586 0.50991 0.23276 0.51005 0.23307 0.50847 0.22563 0.51174 0.26622 0.51261 0.26129 0.51384 0.22670 0.51173 0.26621 0.51259 0.26128 0.51375 0.22676 0.51527 0.27587 0.51286 0.24682 0.51544 0.26713 0.51526 0.27593 0.51288 0.24683 0.51541 0.26718 0.0134 0.1849 2.0527 2.0611 -78.0099 -108.8445 -95.3612 -2.5106 0.1751 1.1693 16.0620 -14.7726 -1.2893 -2.5106 0.1751 1.1693 0.3869 0.6408 -10.7346 0.8205 2.5900 28.0115 -0.7912 -1.3468 2.2186 4.3254 -7884.7215 -614.0468 -631.3913 103.9013 -9.8260 -2.6018 2.4231 -6.7047 -6.0380 -1534.2380 -1538.2704 -192.6693 -0.5524 4.9208 26.5764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;;s9;s5;s6;s1s3s9;s2s4s10;s7;s8;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.054479 0.000000 2.335297 5.197145 0.000000 5.193006 2.335005 4.880527 0.000000 1.511850 7.377995 2.800620 6.601103 0.000000 7.375787 1.512033 6.603471 2.797828 8.746173 0.000000 2.427388 8.345372 4.195175 7.573302 1.535769 9.699789 0.000000 8.348544 2.427553 7.578968 4.194706 9.704709 1.535652 10.557256 0.000000 2.393807 3.725335 2.472485 2.893318 3.808702 4.992499 4.774667 6.039266 0.000000 3.722803 2.394816 2.898887 2.472341 4.993087 3.808995 6.033438 4.776168 1.538806 0.000000 2.472168 8.020912 3.331018 6.937411 1.534399 9.296972 2.576831 10.417574 4.453186 5.669208 0.000000 8.013432 2.472531 6.935569 3.322172 9.292647 1.534433 10.409176 2.577068 5.661265 4.453329 9.645065 0.000000 1.392086 4.925484 1.255209 4.290061 2.481798 6.292913 3.683315 7.293926 1.519588 2.535248 3.196533 6.821440 0.000000 4.923258 1.392108 4.292522 1.255255 6.292870 2.480625 7.289122 3.683632 2.533976 1.519720 6.826828 3.192795 3.850588 0.000000 2.980554 8.176438 4.574505 7.753940 2.574109 9.562782 1.542468 10.217560 4.946229 6.010191 3.953880 10.436750 4.035024 7.298468 0.000000 8.175438 2.972791 7.751920 4.576266 9.561540 2.573498 10.211233 1.542558 6.014423 4.937863 10.439498 3.954034 7.298198 4.031120 9.698449 0.000000 2.116790 7.320274 2.440618 6.862264 1.107024 8.757541 2.193436 9.635378 4.044056 4.948636 2.180613 9.261719 2.573127 6.372750 2.780705 9.539637 0.000000 7.316354 2.116767 6.863947 2.439646 8.755376 1.107062 9.628020 2.193364 4.946688 4.042865 9.263719 2.180352 6.371707 2.572335 9.539944 2.784528 8.904309 0.000000 3.387294 9.337236 4.865168 8.572063 2.147089 10.711281 1.108214 11.580817 5.768419 6.989844 2.755705 11.360198 4.557737 8.284262 2.185669 11.267858 2.571606 10.670089 0.000000 2.624977 8.502124 4.745847 7.476930 2.161073 9.765452 1.107188 10.677418 4.857280 6.261784 2.820492 10.506195 4.009421 7.361222 2.186870 10.291441 3.091852 9.568321 1.778757 0.000000 9.336754 3.387912 8.577463 4.860844 10.713349 2.146837 11.577090 1.108205 6.991604 5.769302 11.365758 2.760624 8.286706 4.556313 11.271032 2.186155 10.675827 2.566879 12.607794 11.653598 0.000000 8.515248 2.631170 7.490709 4.748200 9.780857 2.161395 10.688935 1.107215 6.276254 4.867487 10.524071 2.816471 7.374951 4.015210 10.308673 2.186795 9.586372 3.092502 11.669924 10.920076 1.778814 0.000000 2.478338 4.048660 3.283862 3.249932 3.974270 5.244676 4.602261 6.144868 1.103106 2.205984 4.817675 6.150051 2.154123 2.963979 4.566839 5.848260 4.335672 5.062766 5.676934 4.559107 7.099088 6.484133 0.000000 2.822595 3.985335 3.025425 2.488631 4.189452 5.029871 5.201680 6.265008 1.108216 2.168020 4.484053 5.534770 2.141920 2.620060 5.622804 6.373571 4.597445 4.830779 6.157162 5.111033 7.110971 6.614179 1.765447 0.000000 3.987470 2.816083 2.494654 3.031576 5.035574 4.185534 6.263907 5.193712 2.169275 1.108270 5.553315 4.482667 2.623413 2.142270 6.367168 5.603413 4.833875 4.596405 7.114756 6.608611 6.152246 5.107081 3.089802 2.633356 0.000000 4.042109 2.484358 3.262103 3.280843 5.243017 3.978723 6.132350 4.608383 2.206231 1.103221 6.156609 4.827369 2.966320 2.154168 5.834996 4.554284 5.066508 4.333209 7.093433 6.459403 5.682577 4.580419 2.500284 3.088972 1.765457 0.000000 2.720875 8.241800 4.035460 6.886570 2.184216 9.423150 2.828811 10.600819 4.600295 5.967359 1.104527 9.799445 3.616685 6.960495 4.285650 10.584986 3.100387 9.260969 3.085736 2.622522 11.504519 10.818031 4.842600 4.432059 5.985621 6.541478 0.000000 3.439606 9.026938 4.116146 8.017881 2.175385 10.330430 2.848898 11.429652 5.505546 6.659918 1.105481 10.644732 4.168681 7.869312 4.257370 11.454240 2.545120 10.334839 2.574705 3.215613 12.391897 11.486705 5.860191 5.577919 6.471067 7.088049 1.791806 0.000000 2.737445 7.536062 2.832680 6.468431 2.185253 8.779828 3.527412 9.960205 4.200080 5.246784 1.102980 8.977308 2.965449 6.358547 4.755477 10.137271 2.501382 8.809383 3.774208 3.815984 10.879611 10.023742 4.800162 4.137715 4.956527 5.844614 1.796704 1.787020 0.000000 8.235725 2.721162 6.884969 4.026537 9.420583 2.184090 10.594500 2.829122 5.960588 4.601484 9.801309 1.104508 6.955876 3.612892 10.582849 4.282945 9.260679 3.100097 11.502141 10.802552 3.094025 2.617985 6.539141 5.965762 4.427923 4.857895 10.073179 10.747290 9.085021 0.000000 9.018921 3.440329 8.015643 4.107733 10.325306 2.176020 11.420621 2.849849 6.651784 5.505623 10.643200 1.105532 7.863578 4.165456 11.452026 4.261959 10.332288 2.545530 12.385194 11.467837 2.580377 3.209259 7.080619 6.452662 5.577071 5.868873 10.743649 11.654860 9.973226 1.791708 0.000000 7.523869 2.737500 6.463376 2.820622 8.771187 2.185148 9.947759 3.527449 5.232873 4.198909 8.973406 1.102966 6.348732 2.960185 10.130429 4.755010 8.802919 2.500846 10.869281 10.002776 3.777544 3.813366 5.829137 4.930723 4.140363 4.807813 9.079484 9.971114 8.259004 1.796725 1.786855 0.000000 3.424686 8.267922 4.468161 8.106623 2.847230 9.715595 2.198989 10.298367 5.257614 6.111755 4.261970 10.546272 4.207219 7.504954 1.106364 9.824601 2.604564 9.816577 2.546738 3.112436 11.381119 10.270949 5.016386 6.047363 6.339173 5.824320 4.830610 4.439731 4.941738 10.577628 11.595461 10.288868 0.000000 2.648484 7.290060 4.316671 6.915456 2.841555 8.640487 2.190140 9.251182 4.213049 5.240154 4.290508 9.598568 3.581613 6.448778 1.103913 8.669311 3.104821 8.584951 3.105012 2.545867 10.294492 9.391053 3.679227 4.954153 5.742642 5.010742 4.535250 4.830382 4.957844 9.791037 10.588540 9.346547 1.788152 0.000000 3.960464 9.075812 5.675498 8.626255 3.529910 10.426453 2.196112 11.026386 5.895189 6.986015 4.766463 11.371347 5.086818 8.213094 1.104879 10.397510 3.808351 10.349681 2.534757 2.529601 12.069495 11.155144 5.393305 6.534626 7.411252 6.770866 4.964045 4.950662 5.668970 11.554052 12.363926 11.087003 1.786942 1.787891 0.000000 8.259984 3.415950 8.100485 4.470318 9.707100 2.848381 10.283313 2.199408 6.110297 5.244809 10.542902 4.266569 7.499231 4.201439 9.816062 1.106313 9.809105 2.610178 11.368232 10.244822 2.546398 3.112582 5.826833 6.344459 6.028741 4.993970 10.573752 11.591283 10.290713 4.832276 4.450373 4.945488 10.061977 8.754745 10.459989 0.000000 7.290402 2.635820 6.910210 4.318528 8.639562 2.837958 9.246611 2.189262 5.246062 4.200608 9.601116 4.284819 6.447942 3.575417 8.671050 1.103820 8.583624 3.108215 10.293056 9.376723 3.104675 2.546142 5.030385 5.751781 4.926995 3.660386 9.794112 10.590037 9.352111 4.525212 4.829421 4.951455 8.764105 7.649171 9.368878 1.787954 0.000000 9.076246 3.953418 8.624498 5.677190 10.426404 3.529467 11.021372 2.196224 6.991800 5.887108 11.374946 4.767030 8.213823 5.083181 10.398616 1.104856 10.350566 3.811735 12.068112 11.138981 2.536894 2.528135 6.787743 7.418768 6.513349 5.381925 11.557004 12.366893 11.094547 4.961738 4.955875 5.668923 10.470192 9.367410 11.055457 1.786964 1.788227 0.000000 1.1860832 0.1522277 0.1426758 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= 196 196 196 196 196 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 8183 LenP2D= 25595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.06D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -769.908174014061 -769.911981695316 -0.003807681255 -770.226913367937 -0.314931672620 -770.239540266636 -0.012626898699 -770.364550558859 -0.125010292223 -770.393601350001 -0.029050791142 -770.394247820176 -0.000646470175 -770.394266338416 -0.000018518240 -770.394304741713 -0.000038403297 -770.394301865501 0.000002876212 -770.394305130487 -0.000003264986 -770.394305185962 -0.000000055475 -770.394305194809 -0.000000008847 -770.394305195478 -0.000000000669 -770.394305195477 0.000000000001 -770.394305195486 -0.000000000009 -770.394305195 16 7.677127163242e+02 -4.055281890211e+03 1.389317649506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25916542e-03 7.27640499e-02 8.07612388e-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 36 37 38 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004008496 0.023315493 -0.008048101 -0.004034044 -0.024497641 -0.003738833 -0.003189686 -0.042616609 0.006096861 0.003119922 0.043288600 -0.001589459 -0.033777132 -0.012064440 0.018242632 0.033929306 0.014917045 0.015602399 0.006065448 0.004902052 -0.007382897 -0.006103155 -0.006130888 -0.006316642 0.005764508 -0.003187975 -0.002130871 -0.005796775 0.002858634 -0.004483969 0.002216496 -0.003997407 0.009031550 -0.002235652 0.005634077 0.008293596 0.027268974 0.031899027 -0.012624954 -0.027324699 -0.033902311 -0.006532683 -0.003662118 0.001759464 -0.003940559 0.003749530 -0.002376711 -0.003655611 -0.001251436 -0.007233333 -0.002726683 0.001203178 0.006689840 -0.004016469 -0.002195955 -0.004836039 0.005239659 0.002718804 0.004538453 0.006259032 0.002170744 0.005693791 0.004253673 -0.002594841 -0.003351587 0.006983799 -0.001464642 0.007687361 -0.002556763 -0.002275511 0.006827234 0.000048224 0.002199735 -0.006670326 0.001899997 0.001705723 -0.008055324 -0.000552902 -0.000728084 0.007354596 0.001765809 -0.005144669 -0.000836784 0.002761377 0.003277950 -0.005756455 -0.000736674 0.000733701 -0.006873843 0.002984955 0.005114925 0.001292989 0.002518183 -0.003227402 0.005484098 -0.001708793 -0.001850128 -0.005830922 -0.004722330 0.004838356 0.001520565 -0.002887344 -0.005927527 0.003859665 -0.002049468 0.001718009 0.004876919 -0.005667044 -0.004886481 -0.002047243 -0.002543063 0.005866131 -0.004134064 -0.001369631 0.043288600 0.011037489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -770.423733368208 -770.423764289177 -0.000030920968 -770.423764137835 0.000000151342 -770.423764383265 -0.000000245431 -770.423764444130 -0.000000060865 -770.423764450867 -0.000000006737 -770.423764451193 -0.000000000326 -770.423764451233 -0.000000000041 -770.423764451226 0.000000000008 -770.423764451 9 7.666407335639e+02 -4.007779919417e+03 1.366442474122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800203 -18.800116 -18.757871 -18.757768 -10.026587 -10.026505 -9.959300 -9.959264 -9.914694 -9.914474 -9.900675 -9.900659 -9.890326 -9.890261 -9.884263 -9.884164 -1.002429 -1.001704 -0.925876 -0.925605 -0.742516 -0.732589 -0.716620 -0.665036 -0.661743 -0.633590 -0.586614 -0.574871 -0.547887 -0.529020 -0.495052 -0.490656 -0.464716 -0.444011 -0.417159 -0.417018 -0.407510 -0.399211 -0.397305 -0.388521 -0.383978 -0.383303 -0.373290 -0.368947 -0.367146 -0.357650 -0.346800 -0.337166 -0.332951 -0.321983 -0.312460 -0.308673 -0.306847 -0.304774 -0.301896 -0.300444 -0.298373 -0.284038 -0.282532 -0.253008 -0.252775 -0.228492 -0.223903 -0.047201 -0.037858 0.051525 0.063022 0.084598 0.086706 0.090793 0.091240 0.105225 0.112736 0.125693 0.126024 0.127992 0.130352 0.140157 0.142861 0.147299 0.156621 0.162467 0.163461 0.165444 0.167735 0.171064 0.175574 0.182525 0.184281 0.187696 0.191041 0.196541 0.197426 0.200784 0.206755 0.212678 0.213206 0.215343 0.218427 0.225381 0.241867 0.244332 0.258305 0.259071 0.271663 0.285593 0.288256 0.290720 0.299091 0.303592 0.307632 0.325495 0.336849 0.340398 0.341058 0.354204 0.354482 0.357624 0.375932 0.386684 0.390657 0.400249 0.424122 0.424249 0.431445 0.436663 0.450036 0.450580 0.468690 0.474744 0.497698 0.502793 0.518946 0.530664 0.541812 0.545420 0.578193 0.597464 0.609712 0.673744 0.709000 0.724133 0.743662 0.810824 0.811572 0.815115 0.832499 0.840396 0.854371 0.858905 0.876331 0.876813 0.892626 0.895255 0.939014 0.966625 0.973141 0.977278 0.991530 0.998886 1.024003 1.027044 1.040133 1.050032 1.069820 1.082403 1.089508 1.091725 1.102588 1.105596 1.121697 1.142572 1.143734 1.147616 1.165144 1.196924 1.205549 1.227948 1.249141 1.296012 1.305014 1.358446 1.359792 1.418631 1.663103 1.677326 1.731072 1.785004 22.362555 22.434995 22.471453 22.475509 22.597331 22.599677 22.602171 22.631337 22.631429 22.656069 22.656771 22.663248 41.515699 41.517004 41.547268 41.567777 29.115491 29.115500 29.117162 29.117168 15.957323 15.957510 15.960273 15.960274 15.955853 15.955403 15.957627 15.957628 15.956027 15.956026 15.957580 15.957577 2.474659 2.485962 2.796263 2.803996 1.492750 1.492164 1.478297 1.408099 1.394562 1.599176 1.557726 1.443649 1.547329 1.534932 1.462969 1.505670 1.316286 1.247348 1.425065 1.548263 1.895302 1.226462 1.700111 1.281720 1.070409 1.240688 1.308560 1.152252 1.459538 1.190080 1.467676 1.273854 1.229483 1.394848 1.342976 1.502347 1.350671 1.442734 1.228271 1.421762 1.374853 1.614641 1.735465 2.308047 2.311672 2.370477 2.455877 2.237030 2.318155 2.279068 2.212769 1.292879 1.177750 1.078184 1.114836 1.185003 1.161405 1.130617 1.027993 1.099770 1.109294 1.234621 1.455821 1.292338 1.409369 1.558379 1.038936 1.042256 1.357725 1.329858 1.069730 1.251855 1.138452 1.035327 1.072271 1.226549 1.145836 1.378512 1.210359 1.837336 1.304323 1.438915 1.347936 1.462971 1.232439 1.385434 1.444659 1.548969 1.517022 1.454707 1.547613 1.764263 1.523714 2.112909 1.534884 1.730475 1.640987 1.929384 2.075092 1.486460 1.811215 1.457502 2.002150 2.081388 1.771847 1.669560 1.964421 2.322573 1.915991 2.254596 2.102269 2.234250 2.179472 2.395426 2.330228 2.916032 3.321746 1.898597 1.776425 1.679110 2.099053 2.052250 2.443430 2.344672 2.233789 2.725773 2.603479 2.601021 2.722588 2.416080 2.786997 2.815021 2.988072 2.801337 2.829659 2.921252 2.808598 2.857561 2.923181 3.075073 3.094431 2.990240 2.957364 2.968595 2.918159 2.852861 2.606829 2.565544 2.618052 2.798734 2.630533 2.617509 2.664196 2.637024 2.588172 2.599174 2.631476 2.696803 2.759839 2.710143 2.832292 2.706291 2.793452 2.886320 2.819914 2.769043 2.783083 2.878795 5.053632 5.061967 5.268335 5.406434 57.407100 57.403960 57.415183 57.415050 57.405065 57.403639 57.404106 57.380800 57.380587 57.379238 57.379829 57.378229 105.849381 105.849813 105.841506 105.840252 7.666407335639D+02 PT5297.800S 2017-06-21T11:21:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.249402 -0.249342 -0.213283 -0.213106 0.048932 0.048971 -0.392833 -0.393012 -0.514174 -0.515047 -0.749970 -0.750164 0.235315 0.235886 -0.695382 -0.695291 0.223150 0.223192 0.202117 0.208634 0.202105 0.208665 0.265527 0.257329 0.256877 0.265897 0.222033 0.226096 0.259459 0.222062 0.226135 0.259489 0.208858 0.240320 0.217433 0.208809 0.240297 0.217414 0.00000 -10.02650 -9.95930 -9.95926 -9.91469 -9.91447 -9.90067 -9.90066 -9.89033 -9.89026 -9.88426 -9.88416 -1.00243 -1.00170 -0.92588 -0.92561 -0.74252 -0.73259 -0.71662 -0.66504 -0.66174 -0.63359 -0.58661 -0.57487 -0.54789 -0.52902 -0.49505 -0.49066 -0.46472 -0.44401 -0.41716 -0.41702 -0.40751 -0.39921 -0.39730 -0.38852 -0.38398 -0.38330 -0.37329 -0.36895 -0.36715 -0.35765 -0.34680 -0.33717 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 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0.226119 0.226307 0.194308 0.211945 0.194496 0.211544 0.251751 0.276725 0.277089 0.251627 0.221304 0.213525 0.249575 0.221221 0.213557 0.249980 0.208556 0.233771 0.216576 0.208469 0.234106 0.216488 0.00000 -8.05548085e-04 -4.57452642e-02 -5.45866034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0020 -0.1163 -1.3875 1.3923 -71.9733 -105.6807 -99.5954 -2.7461 0.2396 0.5728 20.4432 -13.2642 -7.1790 -2.7461 0.2396 0.5728 -0.4306 -11.0255 -87.6724 -2.0093 -1.4600 -17.5560 1.8125 -0.4600 -40.5042 -10.7122 -7840.2602 -377.7589 -1095.5114 -9.7379 4.2461 -106.2264 -37.1548 17.9353 -30.5651 -1540.1821 -1618.4673 -256.7492 -7.5571 1.7005 -51.0297 0 -770.4237645 5.454E-9 1.614E-5 15.1990167,-9.8616405,-5.3373762,-2.0416452,0.1781591,0.4258319 C01 [X(C12H22O4)] -0.0008055 -0.0457453 -0.545866 @ -0.000059006 0.000016849 -0.000028466 0.000065867 -0.000013023 -0.000006631 -0.000005310 0.000008215 -0.000006982 0.000005267 -0.000008511 0.000013039 0.000057475 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-0.000004796 -0.000002495 0.000002921 -0.000000797 0.000001878 -0.000001119 0.000011074 0.000007698 -0.000003762 0.000003107 0.000008064 -0.000001776 0.000001445 0.000005820 -0.000000766 -0.000008334 -0.000001912 -0.000006400 -0.000002119 0.000000139 -0.000005740 208.12599999999992 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;;s9;s5;s6;s1s3s9;s2s4s10;s7;s8;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000094181 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;;s9;s5;s6;s1s3s9;s2s4s10;s7;s8;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7700.inp" -scrdir="/scratch/" chk=000094181-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 000094181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000037 0.082638 0.028085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285239e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.2729694367 204 472 204 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;;s9;s5;s6;s1s3s9;s2s4s10;s7;s8;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.054479 0.000000 2.335296 5.197145 0.000000 5.193006 2.335005 4.880527 0.000000 1.511850 7.377995 2.800620 6.601103 0.000000 7.375788 1.512033 6.603471 2.797829 8.746173 0.000000 2.427388 8.345372 4.195174 7.573303 1.535769 9.699789 0.000000 8.348544 2.427553 7.578968 4.194706 9.704709 1.535651 10.557256 0.000000 2.393807 3.725334 2.472486 2.893318 3.808702 4.992499 4.774667 6.039266 0.000000 3.722803 2.394816 2.898888 2.472341 4.993087 3.808994 6.033438 4.776167 1.538806 0.000000 2.472168 8.020912 3.331018 6.937412 1.534399 9.296973 2.576832 10.417574 4.453187 5.669209 0.000000 8.013432 2.472531 6.935569 3.322172 9.292647 1.534433 10.409176 2.577068 5.661265 4.453328 9.645065 0.000000 1.392086 4.925483 1.255208 4.290061 2.481798 6.292913 3.683315 7.293926 1.519588 2.535249 3.196534 6.821439 0.000000 4.923258 1.392107 4.292522 1.255255 6.292869 2.480625 7.289122 3.683632 2.533976 1.519719 6.826828 3.192795 3.850588 0.000000 2.980554 8.176438 4.574504 7.753939 2.574109 9.562781 1.542468 10.217559 4.946229 6.010191 3.953880 10.436749 4.035024 7.298468 0.000000 8.175438 2.972791 7.751920 4.576266 9.561540 2.573498 10.211233 1.542558 6.014423 4.937863 10.439498 3.954033 7.298198 4.031120 9.698448 0.000000 2.116789 7.320274 2.440617 6.862264 1.107024 8.757540 2.193436 9.635378 4.044057 4.948636 2.180614 9.261719 2.573127 6.372750 2.780704 9.539636 0.000000 7.316354 2.116767 6.863947 2.439647 8.755376 1.107062 9.628020 2.193364 4.946688 4.042864 9.263719 2.180352 6.371707 2.572335 9.539943 2.784527 8.904308 0.000000 3.387294 9.337236 4.865168 8.572063 2.147089 10.711281 1.108214 11.580818 5.768419 6.989845 2.755705 11.360198 4.557737 8.284262 2.185669 11.267858 2.571606 10.670089 0.000000 2.624977 8.502124 4.745846 7.476930 2.161073 9.765452 1.107188 10.677418 4.857281 6.261784 2.820492 10.506195 4.009422 7.361223 2.186870 10.291442 3.091851 9.568322 1.778757 0.000000 9.336754 3.387913 8.577463 4.860844 10.713349 2.146837 11.577090 1.108206 6.991604 5.769302 11.365758 2.760624 8.286706 4.556313 11.271032 2.186155 10.675827 2.566879 12.607794 11.653598 0.000000 8.515248 2.631170 7.490709 4.748200 9.780857 2.161394 10.688935 1.107214 6.276254 4.867487 10.524071 2.816470 7.374950 4.015209 10.308673 2.186795 9.586371 3.092501 11.669924 10.920076 1.778813 0.000000 2.478339 4.048659 3.283862 3.249932 3.974271 5.244675 4.602261 6.144867 1.103107 2.205984 4.817676 6.150051 2.154124 2.963978 4.566839 5.848259 4.335672 5.062765 5.676935 4.559108 7.099088 6.484132 0.000000 2.822595 3.985335 3.025425 2.488631 4.189451 5.029872 5.201680 6.265008 1.108215 2.168020 4.484054 5.534770 2.141920 2.620060 5.622803 6.373571 4.597445 4.830779 6.157161 5.111033 7.110972 6.614179 1.765447 0.000000 3.987470 2.816084 2.494654 3.031576 5.035574 4.185534 6.263907 5.193712 2.169275 1.108270 5.553316 4.482668 2.623413 2.142270 6.367168 5.603413 4.833874 4.596405 7.114756 6.608611 6.152247 5.107081 3.089802 2.633357 0.000000 4.042109 2.484358 3.262103 3.280844 5.243017 3.978723 6.132350 4.608383 2.206231 1.103221 6.156610 4.827368 2.966320 2.154167 5.834996 4.554284 5.066508 4.333209 7.093433 6.459403 5.682577 4.580419 2.500284 3.088972 1.765457 0.000000 2.720876 8.241800 4.035460 6.886570 2.184216 9.423150 2.828811 10.600819 4.600296 5.967359 1.104527 9.799445 3.616686 6.960496 4.285650 10.584986 3.100387 9.260969 3.085735 2.622522 11.504520 10.818031 4.842601 4.432059 5.985621 6.541478 0.000000 3.439606 9.026938 4.116145 8.017880 2.175386 10.330430 2.848899 11.429651 5.505546 6.659919 1.105481 10.644731 4.168681 7.869312 4.257371 11.454240 2.545120 10.334839 2.574705 3.215613 12.391897 11.486705 5.860192 5.577919 6.471067 7.088049 1.791805 0.000000 2.737445 7.536062 2.832680 6.468432 2.185253 8.779828 3.527413 9.960205 4.200081 5.246784 1.102981 8.977307 2.965450 6.358547 4.755478 10.137271 2.501383 8.809383 3.774208 3.815984 10.879612 10.023742 4.800163 4.137715 4.956527 5.844614 1.796704 1.787020 0.000000 8.235725 2.721162 6.884969 4.026537 9.420583 2.184090 10.594500 2.829122 5.960588 4.601485 9.801310 1.104508 6.955876 3.612892 10.582849 4.282946 9.260680 3.100097 11.502141 10.802552 3.094026 2.617985 6.539141 5.965762 4.427923 4.857895 10.073179 10.747290 9.085022 0.000000 9.018921 3.440329 8.015643 4.107733 10.325305 2.176020 11.420620 2.849848 6.651783 5.505622 10.643200 1.105532 7.863578 4.165456 11.452025 4.261959 10.332287 2.545530 12.385194 11.467837 2.580376 3.209258 7.080618 6.452662 5.577071 5.868873 10.743649 11.654860 9.973226 1.791708 0.000000 7.523868 2.737500 6.463376 2.820621 8.771187 2.185148 9.947759 3.527449 5.232872 4.198909 8.973406 1.102966 6.348732 2.960184 10.130428 4.755010 8.802918 2.500846 10.869281 10.002776 3.777544 3.813366 5.829136 4.930723 4.140363 4.807812 9.079484 9.971113 8.259004 1.796725 1.786856 0.000000 3.424686 8.267921 4.468160 8.106623 2.847229 9.715595 2.198989 10.298367 5.257614 6.111755 4.261970 10.546272 4.207218 7.504953 1.106364 9.824601 2.604563 9.816577 2.546738 3.112435 11.381119 10.270949 5.016386 6.047362 6.339172 5.824320 4.830610 4.439731 4.941738 10.577629 11.595460 10.288868 0.000000 2.648484 7.290059 4.316670 6.915456 2.841555 8.640486 2.190140 9.251181 4.213049 5.240154 4.290508 9.598567 3.581613 6.448777 1.103913 8.669311 3.104821 8.584951 3.105013 2.545867 10.294492 9.391052 3.679227 4.954152 5.742641 5.010741 4.535250 4.830382 4.957845 9.791037 10.588539 9.346546 1.788152 0.000000 3.960464 9.075812 5.675497 8.626255 3.529910 10.426453 2.196112 11.026386 5.895189 6.986015 4.766463 11.371347 5.086818 8.213093 1.104879 10.397510 3.808350 10.349681 2.534757 2.529600 12.069495 11.155144 5.393306 6.534625 7.411252 6.770866 4.964044 4.950662 5.668970 11.554052 12.363926 11.087003 1.786942 1.787892 0.000000 8.259984 3.415950 8.100485 4.470319 9.707100 2.848381 10.283313 2.199408 6.110297 5.244809 10.542903 4.266569 7.499231 4.201439 9.816062 1.106313 9.809105 2.610178 11.368233 10.244822 2.546398 3.112582 5.826832 6.344459 6.028741 4.993970 10.573752 11.591283 10.290713 4.832276 4.450373 4.945488 10.061977 8.754744 10.459989 0.000000 7.290403 2.635820 6.910210 4.318529 8.639562 2.837957 9.246611 2.189262 5.246062 4.200608 9.601116 4.284819 6.447942 3.575417 8.671050 1.103820 8.583624 3.108214 10.293057 9.376723 3.104675 2.546141 5.030385 5.751782 4.926996 3.660386 9.794113 10.590037 9.352112 4.525212 4.829420 4.951455 8.764105 7.649171 9.368879 1.787954 0.000000 9.076246 3.953419 8.624498 5.677191 10.426404 3.529467 11.021371 2.196225 6.991800 5.887108 11.374947 4.767031 8.213823 5.083181 10.398615 1.104856 10.350566 3.811734 12.068112 11.138981 2.536895 2.528135 6.787743 7.418768 6.513349 5.381924 11.557004 12.366893 11.094547 4.961739 4.955875 5.668924 10.470191 9.367409 11.055457 1.786965 1.788227 0.000000 C12H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:38OOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;;s9;s5;s6;s1s3s9;s2s4s10;s7;s8;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1860832 0.1522277 0.1426758 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 8183 LenP2D= 25595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.06D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -769.953728329800 -770.104798529897 -0.151070200097 -770.182262178441 -0.077463648544 -769.536185484515 0.646076693926 -770.374702633627 -0.838517149112 -770.422044021567 -0.047341387940 -770.423521815439 -0.001477793872 -770.423600647513 -0.000078832074 -770.423608417514 -0.000007770001 -770.423767030907 -0.000158613393 -770.423765786468 0.000001244439 -770.423767342342 -0.000001555874 -770.423767338819 0.000000003522 -770.423767345873 -0.000000007053 -770.423767346147 -0.000000000274 -770.423767346241 -0.000000000094 -770.423767346262 -0.000000000020 -770.423767346 17 7.666406572897e+02 -4.007779672715e+03 1.366442278642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078639. IVT= 146674 IEndB= 146674 NGot= 4160749568 MDV= 3941978390 LenX= 3941978390 LenY= 3941936333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943055. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 1.50D+02 4.13D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 9.19D+01 2.08D+00. 114 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 2.23D-01 4.35D-02. 114 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 6.76D-05 7.29D-04. 52 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 6.77D-09 6.18D-06. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 3.58D-13 5.07D-08. 1 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 1.65D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.835 0.009 130.037 -3.899 0.047 120.657 241.064 0.021 196.229 -8.368 0.226 240.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1361.400S 2017-06-21T11:24:26.000+02:00 -18.80022 -18.80013 -18.75787 -18.75777 -10.02659 -10.02651 -9.95930 -9.95927 -9.91470 -9.91448 -9.90067 -9.90066 -9.89032 -9.89026 -9.88426 -9.88417 -1.00243 -1.00171 -0.92588 -0.92561 -0.74252 -0.73259 -0.71662 -0.66504 -0.66174 -0.63359 -0.58662 -0.57487 -0.54789 -0.52902 -0.49505 -0.49066 -0.46472 -0.44401 -0.41716 -0.41702 -0.40751 -0.39921 -0.39731 -0.38852 -0.38398 -0.38330 -0.37329 -0.36895 -0.36715 -0.35765 -0.34680 -0.33717 -0.33295 -0.32199 -0.31246 -0.30867 -0.30685 -0.30477 -0.30190 -0.30044 -0.29837 -0.28404 -0.28253 -0.25301 -0.25278 -0.22849 -0.22390 -0.04720 -0.03786 0.05152 0.06301 0.08460 0.08670 0.09079 0.09123 0.10522 0.11273 0.12569 0.12602 0.12798 0.13035 0.14015 0.14286 0.14730 0.15661 0.16246 0.16344 0.16544 0.16773 0.17106 0.17557 0.18253 0.18427 0.18769 0.19103 0.19654 0.19742 0.20078 0.20675 0.21267 0.21321 0.21534 0.21842 0.22538 0.24185 0.24431 0.25830 0.25907 0.27166 0.28560 0.28823 0.29069 0.29909 0.30359 0.30762 0.32550 0.33685 0.34040 0.34106 0.35420 0.35447 0.35762 0.37593 0.38668 0.39065 0.40025 0.42412 0.42424 0.43144 0.43666 0.45001 0.45058 0.46869 0.47474 0.49770 0.50279 0.51894 0.53065 0.54180 0.54539 0.57819 0.59746 0.60971 0.67374 0.70899 0.72412 0.74363 0.81083 0.81158 0.81512 0.83250 0.84039 0.85437 0.85890 0.87633 0.87682 0.89262 0.89525 0.93901 0.96663 0.97314 0.97727 0.99153 0.99888 1.02400 1.02705 1.04013 1.05003 1.06982 1.08240 1.08950 1.09172 1.10258 1.10559 1.12170 1.14257 1.14373 1.14761 1.16515 1.19693 1.20555 1.22795 1.24914 1.29600 1.30500 1.35845 1.35979 1.41863 1.66310 1.67732 1.73107 1.78500 22.36255 22.43499 22.47145 22.47551 22.59733 22.59968 22.60216 22.63134 22.63143 22.65607 22.65677 22.66324 41.51569 41.51700 41.54726 41.56777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.283846 -0.283805 -0.255931 -0.256202 0.060450 0.060278 -0.374994 -0.375272 -0.520693 -0.521217 -0.707847 -0.707895 0.268480 0.269007 -0.689870 -0.689826 0.226185 0.226286 0.194320 0.211948 0.194500 0.211553 0.251764 0.276740 0.277086 0.251630 0.221300 0.213536 0.249566 0.221215 0.213550 0.249965 0.208554 0.233781 0.216570 0.208489 0.234135 0.216510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.283846 -0.283805 -0.255931 -0.256202 0.286635 0.286564 0.031275 0.030781 0.007810 0.007499 -0.023445 -0.023165 0.268480 0.269007 -0.030965 -0.030692 0.00000 1.03471529e-04 5.47681954e-01 -5.73635364e-03 1.86835055e+02 9.25504421e-03 1.30037357e+02 -3.89927594e+00 4.70217983e-02 1.20657475e+02 -5.0632 -0.0005 0.0000 0.0003 3.0463 4.6138 8.7613 20.3969 36.2798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2533 20.3853 36.2114 50.0797 59.0859 64.4601 82.1209 101.0822 117.1565 122.8592 143.1656 162.4230 201.3566 206.6042 214.1587 215.8731 225.4786 248.5180 255.7921 321.2141 344.3260 382.3338 397.3866 420.7981 453.9024 475.3178 500.1761 561.0479 571.5931 640.9457 702.9692 740.2433 744.2435 795.6018 813.8826 814.2999 844.8157 857.4205 910.5487 935.2210 966.8986 967.1255 993.7910 994.4118 1020.3167 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2.5154 1.7011 1.9450 1.8696 1.2041 1.2305 1.2304 1.2756 1.2938 1.3688 1.2232 1.3923 1.7000 1.6964 1.9164 1.2144 1.2190 1.2229 1.2241 1.0748 1.0754 1.0755 1.0951 1.0569 1.0571 1.0449 1.0448 1.0453 1.0452 1.0536 1.0537 10.1544 9.1028 1.0376 1.0382 1.0545 1.0545 1.0401 1.0402 1.0646 1.0643 1.0870 1.0870 1.0992 1.0991 1.0939 1.0996 1.0996 1.0973 1.0987 1.0988 1.0999 1.0999 1.1007 1.1007 0.0002 0.0008 0.0026 0.0071 0.0140 0.0109 0.0104 0.0119 0.0251 0.0183 0.0272 0.0565 0.0334 0.0756 0.0287 0.0309 0.0381 0.1458 0.0859 0.2571 0.2081 0.2726 0.2697 0.2834 0.3644 0.3735 0.4142 0.4798 0.7532 1.6441 1.0434 0.6911 0.6046 0.5997 0.6794 0.6818 0.9736 0.9165 2.3660 2.2662 0.7015 0.7025 0.8313 0.8297 1.3184 1.9840 1.9843 2.4473 1.3802 1.4024 1.8151 1.7640 1.3964 1.9410 1.3785 1.5987 1.5407 1.1009 1.1589 1.1596 1.2574 1.2800 1.3767 1.2738 1.4706 1.8479 1.8445 2.1226 1.3754 1.3811 1.3874 1.3891 1.3225 1.3361 1.3367 1.3647 1.3385 1.3388 1.3388 1.3388 1.3494 1.3496 1.3732 1.3736 15.8354 14.2834 5.4354 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