Gaussian 09 GINC-KIMIK2068 CBGUSER 000102954 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:12,9,10,8,11,6,5,7,4,13,3,1,2/E:(2,3)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4414.inp" -scrdir="/scratch/" chk=000102954.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102954 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 33 13 5 6 9 10 5 8 11 14 15 16 7 17 18 8 12 19 20 21 22 23 24 25 26 27 13 28 29 30 31 32 1.3578 0.9809 1.2219 1.546 1.546 1.5412 1.541 1.5366 1.5339 1.5292 1.0969 1.0967 1.0978 1.5366 1.0979 1.0991 1.5337 1.5292 1.0969 1.0957 1.0971 1.0959 1.0958 1.0959 1.0961 1.0934 1.0961 1.5035 1.0966 1.0966 1.0951 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 9 5 5 5 8 8 11 3 3 3 4 4 15 3 3 3 7 7 17 6 6 6 8 8 12 4 4 4 7 7 20 3 3 3 22 22 23 3 3 3 25 25 26 4 4 4 13 13 28 7 7 7 30 30 31 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 33 6 9 10 9 10 10 8 11 14 11 14 14 4 15 16 15 16 16 7 17 18 17 18 18 8 12 19 12 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 2 11 11 111.8879 109.9196 108.8519 110.6963 108.8583 110.7016 107.7482 110.8834 110.4555 109.0298 110.4557 108.5765 107.3416 113.5424 107.4473 109.896 109.8479 109.5309 106.3083 113.541 109.8004 109.0371 109.438 108.6332 106.1161 110.875 110.4621 109.0805 110.4602 108.5536 107.3107 111.9321 110.9252 109.74 107.3096 109.7264 107.0633 111.1538 111.3442 111.1594 107.5891 107.7883 107.6272 110.9173 112.6608 110.9178 107.296 107.5114 107.2983 111.6291 111.1138 110.8123 109.371 107.7836 105.9166 110.7495 111.4193 110.726 108.003 107.8003 108.0054 123.7634 109.6728 126.5638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 33 33 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 8 8 8 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 8 8 8 14 14 14 3 3 3 17 17 17 18 18 18 6 6 6 12 12 12 19 19 19 6 6 6 8 8 8 19 19 19 4 4 28 28 29 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 2 11 4 15 16 4 15 16 4 15 16 7 17 18 7 17 18 7 17 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 15 16 3 15 16 3 15 16 7 20 21 7 20 21 7 20 21 13 28 29 13 28 29 13 28 29 8 12 19 8 12 19 8 12 19 4 20 21 4 20 21 4 20 21 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 0.1494 -179.8218 52.0613 -69.6166 175.1202 171.2059 49.528 -65.7352 -70.5435 167.7786 52.5154 -52.0782 -174.9431 69.1873 -171.219 65.9162 -49.9535 70.5234 -52.3414 -168.2111 179.9868 -60.0733 59.9187 -60.2077 59.7322 179.7242 59.8945 179.8344 -60.1735 -59.22 61.0772 -178.6223 178.6318 -61.071 59.2294 59.7005 179.9977 -59.7018 -54.2546 66.0751 -177.5137 -177.0431 -56.7134 59.6978 65.2356 -174.4347 -58.0235 55.1442 -64.6811 177.2217 177.9326 58.1074 -59.9898 -64.6174 175.5573 57.4601 61.2126 -176.4031 -58.9339 -61.8252 60.5591 178.0283 179.9665 -57.6491 59.82 54.2867 177.0797 -65.2023 177.3507 -59.8563 57.8617 -67.2047 55.5883 173.3063 -55.1569 66.765 -177.2423 -177.9511 -56.0291 59.9636 64.6475 -173.4306 -57.4378 178.4151 -61.3434 58.8852 -58.5501 61.6914 -178.08 59.6149 179.8563 -59.9151 90.1938 -89.7764 -33.1847 146.845 -147.8964 32.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6717 LenP2D= 22915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.66D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00224 0.00230 0.00379 0.00394 0.00463 0.00485 0.00623 0.01854 0.02062 0.02222 0.03477 0.03576 0.03810 0.04027 0.04244 0.04498 0.04551 0.04672 0.04701 0.04776 0.04822 0.04860 0.05139 0.05265 0.05426 0.05428 0.05471 0.05504 0.05550 0.05560 0.05809 0.06561 0.07308 0.08203 0.08393 0.08564 0.08739 0.09177 0.09602 0.12291 0.13307 0.13834 0.14214 0.15236 0.15938 0.15964 0.16000 0.16000 0.16004 0.16006 0.16016 0.16030 0.16052 0.16583 0.16692 0.18883 0.19518 0.23852 0.25583 0.26319 0.26735 0.27246 0.28469 0.28614 0.28677 0.28801 0.29401 0.29787 0.30378 0.33402 0.33800 0.33921 0.33951 0.34002 0.34015 0.34043 0.34061 0.34110 0.34118 0.34128 0.34139 0.34149 0.34162 0.34182 0.34208 0.34226 0.34422 0.34656 0.38143 0.45642 0.51005 0.86141 RFO step: Lambda=-7.91559223D-09. 1 2 0.00062115 0.00000052 0.00000040 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.66011 1.88354 2.36684 2.94647 2.94635 2.92996 2.93552 2.92662 2.92603 2.95367 2.09813 2.09349 2.09699 2.92913 2.09676 2.10063 2.92678 2.91857 2.09983 2.10012 2.09484 2.09189 2.09093 2.09172 2.09149 2.08761 2.09134 2.86312 2.08394 2.09107 2.09075 2.09247 2.09044 1.89978 1.90220 1.89765 1.93716 1.90265 1.93203 1.89155 1.93201 1.96378 1.89180 1.95527 1.88287 1.83262 1.98077 1.90158 1.90629 1.89908 1.91455 1.85748 1.99653 1.90750 1.89306 1.91449 1.88641 1.86084 1.91824 1.93881 1.89534 1.94078 1.88613 1.88287 1.95571 1.90677 1.92219 1.89297 1.92183 1.86168 1.93749 1.93761 1.93847 1.88439 1.88184 1.88169 1.92972 1.96650 1.92899 1.87903 1.88104 1.87540 1.97848 1.91756 1.89721 1.89384 1.87811 1.89682 1.94382 1.93178 1.94193 1.88063 1.88331 1.87977 2.11379 1.94567 2.22369 0.00529 -3.12800 0.91957 -1.19918 3.06164 2.99154 0.87279 -1.14957 -1.21260 2.95183 0.92947 -0.92475 -3.07879 1.18208 -2.99359 1.13556 -0.88676 1.21053 -0.94351 -2.96583 -3.13099 -1.03479 1.05865 -1.05930 1.03690 3.13034 1.04482 3.14102 -1.04873 -1.03396 1.06957 -3.11525 3.13451 -1.04515 1.05321 1.04874 -3.13092 -1.03256 -0.96222 1.15793 -3.09973 3.11831 -1.04472 0.98080 1.09956 -3.06347 -1.03795 0.97300 -1.12524 3.11861 -3.10279 1.08215 -0.95718 -1.09422 3.09072 1.05139 1.20291 -2.95824 -0.88466 -0.98715 1.13489 -3.07472 -3.02620 -0.90416 1.16943 0.95655 3.11188 -1.10336 3.10683 -1.02102 1.04691 -1.15396 1.00137 3.06931 -0.96171 1.14454 -3.10753 -3.11589 -1.00963 1.02148 1.10390 -3.07303 -1.04192 3.12772 -1.06372 1.02571 -1.01309 1.07866 -3.11509 1.05227 -3.13916 -1.04973 1.94809 -1.18456 -0.18719 2.96336 -2.23665 0.91389 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00007 0.00013 0.00011 0.00001 0.00007 0.00005 0.00000 0.00004 0.00005 0.00002 0.00006 0.00007 0.00001 0.00005 0.00006 0.00075 0.00066 0.00066 0.00078 0.00068 0.00069 0.00078 0.00069 0.00069 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00117 0.00124 0.00124 0.00131 0.00120 0.00127 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00006 -0.00002 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0.00000 -0.00002 -0.00007 0.00000 0.00001 -0.00001 0.00012 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00000 -0.00006 -0.00003 -0.00005 0.00001 -0.00006 -0.00009 -0.00002 -0.00006 -0.00009 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00007 0.00007 0.00014 0.00014 0.00013 0.00011 0.00012 0.00011 0.00007 0.00008 0.00006 0.00034 0.00037 0.00035 0.00030 0.00033 0.00031 0.00036 0.00039 0.00037 0.00008 0.00008 0.00005 0.00014 0.00014 0.00011 0.00007 0.00007 0.00004 -0.00005 0.00001 0.00000 0.00003 0.00009 0.00008 -0.00001 0.00005 0.00004 0.00075 0.00069 0.00063 0.00073 0.00068 0.00062 0.00078 0.00072 0.00066 0.00007 0.00007 0.00006 0.00004 0.00005 0.00004 0.00006 0.00007 0.00006 -0.00002 -0.00009 -0.00007 0.00000 -0.00007 -0.00006 -0.00002 -0.00009 -0.00007 0.00004 0.00005 0.00005 0.00003 0.00004 0.00003 0.00005 0.00006 0.00006 0.00162 0.00156 0.00167 0.00161 0.00167 0.00161 2.66011 1.88354 2.36683 2.94648 2.94634 2.92996 2.93550 2.92661 2.92605 2.95369 2.09811 2.09347 2.09699 2.92912 2.09675 2.10061 2.92675 2.91854 2.09983 2.10014 2.09484 2.09188 2.09092 2.09171 2.09148 2.08760 2.09133 2.86309 2.08391 2.09106 2.09074 2.09246 2.09043 1.89981 1.90219 1.89764 1.93723 1.90263 1.93202 1.89151 1.93202 1.96391 1.89176 1.95514 1.88287 1.83264 1.98079 1.90156 1.90629 1.89910 1.91457 1.85744 1.99652 1.90750 1.89305 1.91448 1.88644 1.86085 1.91823 1.93879 1.89534 1.94080 1.88614 1.88287 1.95572 1.90672 1.92222 1.89295 1.92184 1.86170 1.93751 1.93761 1.93846 1.88439 1.88184 1.88168 1.92973 1.96653 1.92897 1.87903 1.88104 1.87538 1.97841 1.91756 1.89722 1.89383 1.87823 1.89677 1.94382 1.93179 1.94193 1.88063 1.88330 1.87976 2.11375 1.94567 2.22373 0.00529 -3.12805 0.91954 -1.19923 3.06165 2.99148 0.87270 -1.14959 -1.21267 2.95174 0.92944 -0.92479 -3.07880 1.18207 -2.99360 1.13557 -0.88675 1.21057 -0.94345 -2.96576 -3.13085 -1.03464 1.05878 -1.05918 1.03702 3.13045 1.04489 3.14109 -1.04867 -1.03362 1.06994 -3.11490 3.13481 -1.04482 1.05352 1.04910 -3.13053 -1.03219 -0.96214 1.15801 -3.09968 3.11845 -1.04458 0.98091 1.09963 -3.06340 -1.03791 0.97295 -1.12524 3.11861 -3.10276 1.08224 -0.95710 -1.09422 3.09077 1.05143 1.20365 -2.95755 -0.88403 -0.98642 1.13556 -3.07410 -3.02542 -0.90343 1.17009 0.95662 3.11196 -1.10331 3.10688 -1.02097 1.04695 -1.15389 1.00144 3.06937 -0.96173 1.14446 -3.10761 -3.11589 -1.00970 1.02142 1.10388 -3.07312 -1.04199 3.12776 -1.06367 1.02576 -1.01306 1.07870 -3.11506 1.05232 -3.13910 -1.04967 1.94971 -1.18299 -0.18552 2.96497 -2.23498 0.91551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004623 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.443366e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 33 13 5 6 9 10 5 8 11 14 15 16 7 17 18 8 12 19 20 21 22 23 24 25 26 27 13 28 29 30 31 32 1.4077 0.9967 1.2525 1.5592 1.5591 1.5505 1.5534 1.5487 1.5484 1.563 1.1103 1.1078 1.1097 1.55 1.1096 1.1116 1.5488 1.5444 1.1112 1.1113 1.1085 1.107 1.1065 1.1069 1.1068 1.1047 1.1067 1.5151 1.1028 1.1065 1.1064 1.1073 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 5 6 6 9 5 5 5 8 8 11 3 3 3 4 4 15 3 3 3 7 7 17 6 6 6 8 8 12 4 4 4 7 7 20 3 3 3 22 22 23 3 3 3 25 25 26 4 4 4 13 13 28 7 7 7 30 30 31 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 33 6 9 10 9 10 10 8 11 14 11 14 14 4 15 16 15 16 16 7 17 18 17 18 18 8 12 19 12 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 2 11 11 108.8492 108.9879 108.7272 110.9911 109.014 110.697 108.3777 110.6962 112.5163 108.3921 112.0286 107.8804 105.0014 113.4897 108.9527 109.2226 108.8091 109.6955 106.4259 114.3926 109.2919 108.4642 109.6921 108.0831 106.6185 109.9073 111.0855 108.5951 111.1984 108.0673 107.8805 112.0538 109.2497 110.1335 108.4593 110.1125 106.6665 111.0103 111.017 111.0661 107.9677 107.8215 107.8128 110.5648 112.6722 110.5228 107.6607 107.7759 107.4524 113.3586 109.8683 108.7023 108.5089 107.6075 108.6799 111.3724 110.6827 111.2646 107.752 107.9055 107.7029 121.1114 111.4785 127.4081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 33 33 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 8 8 8 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 8 8 8 14 14 14 3 3 3 17 17 17 18 18 18 6 6 6 12 12 12 19 19 19 6 6 6 8 8 8 19 19 19 4 4 28 28 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 2 11 4 15 16 4 15 16 4 15 16 7 17 18 7 17 18 7 17 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 15 16 3 15 16 3 15 16 7 20 21 7 20 21 7 20 21 13 28 29 13 28 29 13 28 29 8 12 19 8 12 19 8 12 19 4 20 21 4 20 21 4 20 21 30 31 32 30 31 32 30 31 32 1 2 1 2 1 0.3033 -179.2211 52.6875 -68.708 175.4191 171.4029 50.0074 -65.8655 -69.4771 169.1274 53.2545 -52.9841 -176.4014 67.7283 -171.5198 65.0628 -50.8075 69.358 -54.0593 -169.9296 -179.3923 -59.289 60.6561 -60.6933 59.41 179.3551 59.8637 179.967 -60.0879 -59.2413 61.282 -178.4907 179.5941 -59.8826 60.3446 60.0884 -179.3883 -59.161 -55.1313 66.3445 -177.6017 178.666 -59.8581 56.1956 63.0002 -175.524 -59.4702 55.7488 -64.4716 178.6832 -177.777 62.0025 -54.8426 -62.694 177.0855 60.2404 68.9214 -169.4947 -50.6871 -56.5597 65.0243 -176.1682 -173.3882 -51.8043 67.0033 54.8066 178.2978 -63.2181 178.0083 -58.5004 59.9837 -66.1168 57.3745 175.8586 -55.1021 65.5775 -178.0484 -178.5274 -57.8477 58.5263 63.2488 -176.0715 -59.6975 179.2049 -60.9465 58.7691 -58.0458 61.8027 -178.4816 60.2907 -179.8608 -60.1451 111.6171 -67.8702 -10.7249 169.7877 -128.1505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:12,9,10,8,11,6,5,7,4,13,3,1,2/E:(2,3)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276127 0.000000 5.146619 4.618852 0.000000 3.168564 3.284093 2.578558 0.000000 3.940227 3.211475 1.545981 1.536610 0.000000 5.030349 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0.000000 6.971119 5.952024 2.201333 3.584583 2.811339 3.527027 4.187372 4.522838 2.761878 1.106768 4.742611 5.635433 5.795947 3.184474 3.764023 2.532679 3.772567 4.352978 3.866314 5.209243 5.289735 3.115257 3.784785 2.551281 0.000000 6.365641 5.908571 2.226308 2.900572 2.858762 2.841942 2.899313 3.425027 3.506419 1.104718 4.283044 4.290852 5.450509 2.257274 3.901311 3.113132 3.099954 3.887214 2.265081 4.341198 3.987156 3.792003 4.385083 3.799445 1.785273 0.000000 7.602287 6.750200 2.200736 4.180069 3.529816 2.813865 3.601748 4.528800 2.753484 1.106688 5.636677 4.762917 6.572788 3.849691 4.354423 3.767269 2.541762 3.769824 3.213806 5.210372 5.298910 2.539146 3.777955 3.106355 1.788176 1.782833 0.000000 2.405182 3.320727 4.783709 2.197887 3.527813 5.071107 4.279535 2.867381 6.040605 5.180564 1.102772 5.309275 2.138325 2.408672 3.853716 3.760255 6.078312 5.356163 4.410398 3.261494 2.631961 6.948685 6.185050 6.237324 5.390073 4.665372 6.207858 0.000000 3.182695 2.763392 4.218404 2.185547 2.747705 5.005435 4.748710 3.521905 5.171737 4.653778 1.106547 6.049455 2.129378 2.496674 3.050759 2.503396 6.024238 5.255330 4.924337 3.810033 3.815949 6.187598 5.330749 5.092646 4.551133 4.452127 5.755163 1.795052 0.000000 5.563081 6.248603 4.804614 4.257553 5.057645 3.522692 2.203357 2.803619 6.039216 5.273071 5.267071 1.106377 5.596086 4.447109 5.306848 6.076783 3.799680 3.773412 2.517637 3.102418 2.584371 6.256782 6.138994 6.957194 6.291049 4.776283 5.516708 5.214593 6.253693 0.000000 5.416644 5.576465 4.267162 4.251142 4.590203 2.815228 2.195312 2.823552 5.163482 5.185745 5.295004 1.107288 5.269564 4.792485 4.516840 5.695483 3.151123 2.551786 3.092864 2.572148 3.167797 5.377463 4.992960 6.177997 6.193760 5.053767 5.401517 5.568772 6.246390 1.788073 0.000000 6.718652 6.844644 4.281871 4.761679 5.055008 2.806190 2.201872 3.521700 5.240252 4.720012 6.080309 1.106211 6.440710 4.934712 5.312799 6.073769 2.579403 3.098437 2.514985 3.785542 3.803373 5.167765 5.391755 6.256956 5.820049 4.491724 4.636953 6.286440 6.930209 1.788948 1.787379 0.000000 0.996726 2.380360 6.274084 4.272216 4.989828 6.170682 5.622361 4.171975 7.093467 7.336899 3.279604 6.082149 1.970178 5.153283 4.474248 5.469908 7.244125 5.806272 6.330419 3.521244 4.120725 8.049162 6.680312 7.448596 7.678243 7.154301 8.266950 3.390836 3.959128 6.060434 5.698828 7.168105 0.000000 1.0475676 0.5173287 0.4183945 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6672 LenP2D= 22699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.80D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.451850324337 -580.598971219963 -0.147120895625 -580.751166228327 -0.152195008364 -579.660330488852 1.090835739475 -580.730146481747 -1.069815992895 -580.862055255283 -0.131908773536 -580.862362792484 -0.000307537201 -580.862645373384 -0.000282580900 -580.862658038881 -0.000012665497 -580.862837066637 -0.000179027756 -580.862837013232 0.000000053406 -580.862837204604 -0.000000191372 -580.862837398530 -0.000000193926 -580.862837437324 -0.000000038794 -580.862837437769 -0.000000000445 -580.862837437811 -0.000000000043 -580.862837437807 0.000000000005 -580.862837438 17 5.786233566297e+02 -3.122881462276e+03 1.078749867170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70053669e-01 -5.93745298e-01 -2.79644822e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010090585 -0.031595792 0.002189171 0.008790320 0.034469974 0.030137298 -0.004801405 0.004974410 0.000476730 -0.001644575 -0.000641375 0.007913074 -0.006033868 -0.002604346 0.000360918 0.002813056 0.001082882 -0.004870780 -0.000419181 -0.003116959 0.003578548 -0.009676855 0.000238062 -0.002154266 0.000971648 -0.000584208 -0.000313577 -0.000124569 -0.000976496 -0.000901850 0.010168604 0.006219572 -0.010992333 -0.001996158 -0.001688473 -0.002374561 -0.010095379 -0.005637687 -0.035404338 -0.002645551 -0.000117311 -0.006973806 0.004791375 -0.000115975 0.005375251 0.000148848 0.006475728 -0.002632769 -0.007297461 -0.000184511 0.000281504 0.004152212 -0.000166346 0.006884369 -0.004210308 0.001152200 -0.007860702 0.005012375 0.000381954 0.005333638 0.003584935 -0.005300544 -0.002934287 -0.007042047 -0.000825690 0.001053672 0.003886705 -0.000839492 0.005970007 0.000954617 0.006589228 -0.002469926 0.001302754 0.006527693 -0.002030030 0.001817408 -0.005065589 -0.005267396 -0.006602591 -0.000915514 0.001563881 0.000319054 -0.006638571 -0.000948145 -0.001449470 0.007110207 -0.000224787 0.002821634 -0.006335810 -0.003079419 0.003293999 0.000128196 0.006528208 -0.006896127 -0.002318581 0.001805894 0.006015416 0.000319165 0.011980808 0.035404338 0.008080378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.871923335263 -580.872025181129 -0.000101845866 -580.872023908773 0.000001272356 -580.872025943495 -0.000002034722 -580.872311159557 -0.000285216062 -580.872310882160 0.000000277397 -580.872311407458 -0.000000525299 -580.872311442461 -0.000000035003 -580.872311491001 -0.000000048540 -580.872311491216 -0.000000000215 -580.872311491261 -0.000000000045 -580.872311491252 0.000000000009 -580.872311491 12 5.778434246035e+02 -3.088390344133e+03 1.062000513134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.809196 -18.764892 -10.036265 -9.913065 -9.908777 -9.904739 -9.895787 -9.886637 -9.881432 -9.880568 -9.878007 -9.876716 -9.873975 -1.013770 -0.932997 -0.765567 -0.719651 -0.702221 -0.648701 -0.609627 -0.603123 -0.600789 -0.562368 -0.513481 -0.503426 -0.472164 -0.438890 -0.419682 -0.412942 -0.402253 -0.394459 -0.392307 -0.378722 -0.370779 -0.354470 -0.346594 -0.340488 -0.335831 -0.333234 -0.318937 -0.314683 -0.312948 -0.302306 -0.287696 -0.282265 -0.280962 -0.272195 -0.263352 -0.250197 -0.248828 -0.227597 -0.052182 0.038476 0.079534 0.087565 0.089314 0.101627 0.111326 0.121641 0.121980 0.130818 0.133652 0.139676 0.143872 0.153992 0.157268 0.159538 0.164651 0.167408 0.173427 0.176247 0.186105 0.190683 0.198457 0.201578 0.202912 0.206759 0.228860 0.232181 0.238747 0.248076 0.251833 0.257324 0.261048 0.278497 0.282186 0.289959 0.292373 0.312283 0.322820 0.330661 0.341889 0.361681 0.365268 0.370939 0.381972 0.387181 0.389048 0.401401 0.413495 0.422987 0.427627 0.433866 0.456885 0.466372 0.481267 0.491603 0.493154 0.507714 0.537892 0.551314 0.555416 0.586993 0.597628 0.614316 0.627126 0.650850 0.714482 0.730582 0.750606 0.787431 0.818852 0.833280 0.849983 0.861457 0.863836 0.888991 0.915110 0.932604 0.966008 0.990972 1.015306 1.016327 1.031498 1.052166 1.062846 1.067267 1.074999 1.096247 1.107945 1.113160 1.143703 1.160274 1.198524 1.203748 1.205959 1.239316 1.267068 1.272164 1.300052 1.314010 1.341775 1.435558 1.475499 1.484450 1.635249 1.691639 22.391123 22.494457 22.578032 22.595257 22.652353 22.658734 22.666719 22.670870 22.694105 22.712710 22.721186 41.459335 41.534133 29.116158 29.117024 15.957752 15.955555 15.958714 15.960535 15.958952 15.957017 15.957063 15.956633 15.956835 15.956501 15.956285 2.508810 2.859361 1.294607 1.408875 1.369411 1.527313 1.322238 1.376371 1.384090 1.711991 1.470911 1.348655 1.187853 1.486985 1.381604 1.465699 1.227894 1.281545 1.182838 1.226107 1.161710 1.167694 1.210209 1.397702 1.206344 1.722633 1.210675 1.097936 1.206003 1.148610 1.262669 1.277754 1.534683 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85933 0.95717 0.88829 1.13456 1.15062 1.15114 0.37690 0.39082 0.37412 1.13254 0.85915 0.97718 0.84955 1.15011 1.12336 1.10219 0.41687 0.35133 0.27506 1.17439 0.81401 0.72326 0.49206 0.85163 0.85654 0.84982 -0.02324 -0.03237 -0.07788 1.17434 0.81407 0.72175 0.58755 0.82966 0.87106 0.90430 0.00362 0.01196 0.13695 1.17430 0.81411 0.71933 0.66912 0.86737 0.87952 0.91173 0.08817 0.16164 0.21960 1.17433 0.81412 0.72128 0.66049 0.90416 0.85980 0.88519 0.21422 0.06420 0.16978 1.17433 0.81411 0.72182 0.55325 0.85926 0.85896 0.89237 0.04122 0.00275 0.11616 1.17430 0.81416 0.72125 0.65765 0.87588 0.87606 0.90572 0.10323 0.12820 0.20107 1.17428 0.81423 0.72446 0.71764 0.91060 0.89332 0.89475 0.22896 0.19523 0.20135 1.17427 0.81426 0.72351 0.71074 0.90276 0.91464 0.88359 0.22112 0.23975 0.17118 1.17425 0.81414 0.72521 0.67783 0.87614 0.94634 0.86412 0.09349 0.21742 0.12999 1.17426 0.81428 0.72384 0.71313 0.91585 0.88023 0.90507 0.23830 0.16873 0.21769 1.17474 0.81387 0.81359 0.25696 0.76534 0.75283 0.88588 0.13923 0.09985 0.11807 0.51760 0.25728 0.51141 0.24489 0.51452 0.29607 0.51438 0.29190 0.51249 0.29711 0.51773 0.27297 0.51322 0.29006 0.51470 0.27821 0.51096 0.28065 0.51125 0.27268 0.51088 0.27867 0.51103 0.27866 0.51406 0.27481 0.51099 0.27775 0.51003 0.24899 0.50705 0.26406 0.51109 0.27487 0.51032 0.28066 0.51116 0.27357 0.47427 0.15534 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.415348 -0.237349 0.371780 -0.055264 -0.504897 -0.467567 -0.034220 -0.457512 -0.754811 -0.755810 -0.518930 -0.751383 0.179645 0.225118 0.243703 0.189412 0.193716 0.190401 0.209301 0.196720 0.207090 0.208394 0.216066 0.210454 0.210308 0.211129 0.211260 0.240981 0.228885 0.214037 0.209024 0.215273 0.370394 0.00000 -1.72561514e-01 -3.87426576e-01 -4.39932857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4386 -0.9847 -1.1182 1.5532 -79.6700 -83.8146 -81.1187 -3.2173 -0.0187 -4.4154 1.8645 -2.2802 0.4158 -3.2173 -0.0187 -4.4154 45.3212 11.3619 -3.6954 5.8482 -11.5175 11.8757 13.4126 -3.3839 -5.8439 -15.6017 -2082.7796 -1139.6432 -457.4701 0.6230 94.8495 38.6938 3.0140 12.0052 5.5368 -585.3042 -451.3465 -266.5434 -51.2192 9.7069 0.7392 0 -580.8723115 3.555E-9 8.575E-6 1.3861789,-1.6952881,0.3091092,-2.3920068,-0.0139262,-3.2827357 C01 [X(C11H20O2)] -0.1725615 -0.3874266 -0.4399329 @ 0.000007610 0.000015690 0.000000312 0.000007357 -0.000007315 -0.000021662 0.000000841 -0.000002806 -0.000008548 -0.000019609 0.000014739 0.000002854 -0.000001477 -0.000011866 -0.000008123 0.000002636 -0.000004486 0.000009675 0.000009856 -0.000002737 0.000002794 0.000000595 -0.000004525 -0.000004797 -0.000006254 -0.000000840 0.000003486 -0.000005475 -0.000004190 0.000008831 0.000039599 0.000009969 -0.000006856 0.000004713 0.000003096 0.000006253 -0.000026758 0.000003995 -0.000014326 -0.000002005 -0.000001507 0.000005520 -0.000007016 0.000009940 -0.000010012 -0.000004656 0.000000234 0.000002989 0.000007620 -0.000002787 0.000006906 0.000002530 0.000003324 -0.000000500 0.000000061 -0.000004093 0.000009194 0.000003674 0.000003745 -0.000000290 0.000001527 0.000002548 0.000004362 0.000003396 -0.000001957 0.000005154 0.000000266 0.000002128 -0.000003685 -0.000003886 -0.000005577 0.000000461 -0.000008105 -0.000010221 0.000002191 -0.000011260 -0.000003073 0.000006097 -0.000001215 -0.000006797 0.000006318 -0.000011631 0.000006266 -0.000003798 -0.000012694 -0.000007177 -0.000012084 0.000004656 0.000001820 0.000009742 0.000007158 0.000000711 0.000003155 0.000011481 -0.000002353 0.000009877 0.000006466 0.000006103 -0.000011492 164.11649999999997 AuxInfo=1/0/N:12,9,10,8,11,6,5,7,4,13,3,1,2/E:(2,3)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000102954 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:12,9,10,8,11,6,5,7,4,13,3,1,2/E:(2,3)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24577.inp" -scrdir="/scratch/" chk=000102954-Freq.chk nprocshared=4 mem=3GB #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 000102954 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000258 0.000056 0.046013 0.010415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.260324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.6741278379 170 392 170 51 51 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 33 33 33 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 0 164.11649999999997 AuxInfo=1/0/N:12,9,10,8,11,6,5,7,4,13,3,1,2/E:(2,3)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317805 0.000000 5.720731 4.637493 0.000000 3.490483 3.218406 2.598951 0.000000 4.409786 3.241800 1.559205 1.548700 0.000000 5.686630 4.985846 1.559143 2.975746 2.538506 0.000000 5.026008 4.991659 2.613363 2.568486 2.997699 1.550029 0.000000 3.504666 3.726501 3.026362 1.548390 2.547734 2.536961 1.548783 0.000000 6.691718 5.156800 1.550467 3.930623 2.527331 2.531809 3.943212 4.382828 0.000000 6.641044 5.798284 1.553412 3.185208 2.565055 2.560468 3.195513 3.785468 2.517090 0.000000 2.416379 2.483908 3.990463 1.563012 2.587553 4.442471 3.961563 2.579917 5.110058 4.581399 0.000000 5.627398 5.888034 3.967823 3.936139 4.418248 2.551542 1.544439 2.552236 5.073847 4.585309 5.132063 0.000000 1.407670 1.252480 4.616350 2.572231 3.185904 4.866482 4.511301 3.053964 5.480674 5.574443 1.515098 5.419745 0.000000 4.277295 4.219734 2.853035 1.110284 2.171697 3.350136 2.808980 2.164697 4.293712 2.850838 2.138719 4.234461 3.472218 0.000000 4.093547 2.530395 2.186422 2.175337 1.107829 2.834880 3.417615 2.827817 2.667838 3.509120 2.817091 4.614737 2.843348 3.082708 0.000000 4.868293 3.519573 2.191305 2.188205 1.109678 3.502157 4.003212 3.509127 2.804217 2.745633 2.802565 5.476103 3.538497 2.499951 1.775928 0.000000 6.767188 6.076383 2.192061 3.986325 3.503160 1.109556 2.189238 3.501629 2.803588 2.747045 5.498451 2.782607 5.974958 4.180202 3.845134 4.348014 0.000000 5.491923 4.623419 2.182753 3.383741 2.820703 1.111605 2.169767 2.803453 2.673166 3.506168 4.641737 2.749026 4.710843 4.035401 2.664969 3.836062 1.781087 0.000000 5.614979 5.707087 2.876012 2.816957 3.380947 2.176182 1.111183 2.168162 4.314211 2.872400 4.242985 2.161909 5.096499 2.600404 4.072367 4.204591 2.508015 3.083107 0.000000 3.079396 3.164545 3.413888 2.183397 2.819855 2.803966 2.173426 1.111338 4.502071 4.500840 2.833374 2.759785 2.713099 3.085425 2.646840 3.832365 3.813273 2.611586 3.080664 0.000000 3.371276 4.248867 4.042400 2.192720 3.511992 3.504361 2.192794 1.108542 5.458537 4.570508 2.788754 2.790005 3.322771 2.502958 3.832284 4.354471 4.352059 3.812248 2.502716 1.780616 0.000000 7.646660 6.204049 2.204560 4.779100 3.506087 2.788935 4.284101 5.042825 1.106980 2.766039 6.079300 5.236786 6.493475 5.023960 3.706956 3.815786 2.604621 3.003556 4.558757 5.210720 6.087113 0.000000 6.425795 4.727267 2.204263 4.175984 2.771587 2.778209 4.188353 4.471751 1.106474 3.496362 5.194406 5.142867 5.250203 4.781746 2.446210 3.180741 3.178845 2.452355 4.800601 4.312967 5.580049 1.790354 0.000000 7.025904 5.326681 2.205200 4.274955 2.783846 3.509731 4.793654 5.044895 1.106890 2.768711 5.267792 6.047782 5.710878 4.542622 2.990968 2.604811 3.816579 3.709577 5.047945 5.215457 6.087999 1.789029 1.788522 0.000000 6.971118 5.952024 2.201334 3.584583 2.811338 3.527026 4.187372 4.522837 2.761878 1.106768 4.742611 5.635432 5.795946 3.184474 3.764023 2.532679 3.772567 4.352978 3.866314 5.209242 5.289735 3.115257 3.784786 2.551282 0.000000 6.365641 5.908570 2.226309 2.900572 2.858762 2.841942 2.899313 3.425027 3.506419 1.104719 4.283044 4.290852 5.450509 2.257274 3.901310 3.113132 3.099954 3.887214 2.265081 4.341198 3.987156 3.792004 4.385084 3.799445 1.785273 0.000000 7.602287 6.750200 2.200736 4.180069 3.529816 2.813864 3.601748 4.528800 2.753484 1.106687 5.636676 4.762917 6.572787 3.849692 4.354423 3.767269 2.541761 3.769825 3.213806 5.210372 5.298910 2.539146 3.777956 3.106355 1.788175 1.782833 0.000000 2.405182 3.320727 4.783709 2.197887 3.527813 5.071106 4.279534 2.867381 6.040604 5.180563 1.102772 5.309274 2.138325 2.408671 3.853716 3.760256 6.078311 5.356163 4.410397 3.261494 2.631961 6.948685 6.185050 6.237323 5.390073 4.665371 6.207857 0.000000 3.182695 2.763392 4.218404 2.185546 2.747705 5.005435 4.748709 3.521904 5.171737 4.653778 1.106547 6.049455 2.129378 2.496674 3.050759 2.503396 6.024237 5.255330 4.924337 3.810033 3.815949 6.187598 5.330749 5.092646 4.551132 4.452127 5.755163 1.795052 0.000000 5.563081 6.248603 4.804613 4.257553 5.057645 3.522692 2.203357 2.803619 6.039216 5.273071 5.267071 1.106376 5.596086 4.447109 5.306849 6.076783 3.799680 3.773412 2.517637 3.102418 2.584371 6.256783 6.138994 6.957194 6.291049 4.776282 5.516708 5.214593 6.253692 0.000000 5.416643 5.576464 4.267162 4.251142 4.590203 2.815228 2.195312 2.823552 5.163482 5.185745 5.295004 1.107289 5.269564 4.792485 4.516840 5.695483 3.151123 2.551786 3.092864 2.572148 3.167797 5.377463 4.992960 6.177997 6.193760 5.053767 5.401518 5.568771 6.246389 1.788073 0.000000 6.718652 6.844643 4.281871 4.761679 5.055008 2.806190 2.201872 3.521700 5.240253 4.720012 6.080308 1.106211 6.440710 4.934712 5.312799 6.073769 2.579404 3.098437 2.514985 3.785542 3.803373 5.167766 5.391755 6.256957 5.820049 4.491724 4.636953 6.286439 6.930208 1.788948 1.787379 0.000000 0.996726 2.380360 6.274084 4.272216 4.989829 6.170682 5.622360 4.171974 7.093466 7.336899 3.279604 6.082149 1.970177 5.153282 4.474248 5.469908 7.244125 5.806273 6.330419 3.521244 4.120725 8.049162 6.680312 7.448596 7.678242 7.154301 8.266949 3.390836 3.959127 6.060434 5.698827 7.168105 0.000000 C11H20O2 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 0 164.11649999999997 AuxInfo=1/0/N:12,9,10,8,11,6,5,7,4,13,3,1,2/E:(2,3)/CRV:10.3,13.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s6;s4s7;s3;s3;s4;s7;s1s2s11;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0475676 0.5173288 0.4183945 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= 7021 NPrTT= 34786 LenC2= 6672 LenP2D= 22699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.80D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.476517894213 -580.613813002088 -0.137295107875 -580.723641198178 -0.109828196090 -579.672332871493 1.051308326685 -580.755875956174 -1.083543084681 -580.868909906047 -0.113033949873 -580.871189167784 -0.002279261737 -580.871794586875 -0.000605419091 -580.871835463169 -0.000040876294 -580.872275222792 -0.000439759622 -580.872274274601 0.000000948190 -580.872275761879 -0.000001487277 -580.872275889902 -0.000000128023 -580.872275940788 -0.000000050887 -580.872275943079 -0.000000002290 -580.872275943190 -0.000000000112 -580.872275943217 -0.000000000027 -580.872275943204 0.000000000013 -580.872275943 18 5.778436428026e+02 -3.088390683310e+03 1.062000636727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149967. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.15D+02 3.29D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 2.68D+01 1.21D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 6.43D-02 3.44D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 1.73D-05 3.22D-04. 44 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 7.31D-10 3.55D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 3.51D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.648 5.725 122.958 -0.735 1.280 108.746 192.320 12.490 197.503 -2.725 14.214 196.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1708.700S 2017-07-30T09:38:05.000+02:00 -18.80919 -18.76489 -10.03626 -9.91306 -9.90877 -9.90473 -9.89578 -9.88663 -9.88143 -9.88056 -9.87801 -9.87672 -9.87397 -1.01377 -0.93300 -0.76556 -0.71965 -0.70222 -0.64870 -0.60963 -0.60312 -0.60079 -0.56237 -0.51348 -0.50343 -0.47216 -0.43889 -0.41968 -0.41294 -0.40225 -0.39446 -0.39231 -0.37872 -0.37078 -0.35447 -0.34659 -0.34049 -0.33583 -0.33323 -0.31894 -0.31468 -0.31295 -0.30231 -0.28770 -0.28227 -0.28096 -0.27219 -0.26335 -0.25020 -0.24883 -0.22760 -0.05218 0.03848 0.07954 0.08757 0.08932 0.10163 0.11133 0.12164 0.12198 0.13082 0.13366 0.13968 0.14387 0.15399 0.15727 0.15954 0.16466 0.16741 0.17343 0.17626 0.18611 0.19069 0.19846 0.20158 0.20291 0.20677 0.22886 0.23218 0.23875 0.24808 0.25183 0.25732 0.26105 0.27850 0.28219 0.28997 0.29237 0.31229 0.32282 0.33067 0.34188 0.36168 0.36525 0.37095 0.38197 0.38719 0.38905 0.40140 0.41350 0.42299 0.42764 0.43386 0.45689 0.46636 0.48127 0.49161 0.49316 0.50772 0.53790 0.55132 0.55545 0.58703 0.59765 0.61432 0.62713 0.65085 0.71450 0.73058 0.75061 0.78744 0.81885 0.83330 0.84998 0.86146 0.86384 0.88899 0.91511 0.93261 0.96601 0.99097 1.01529 1.01633 1.03150 1.05217 1.06285 1.06727 1.07500 1.09625 1.10795 1.11316 1.14370 1.16028 1.19852 1.20375 1.20596 1.23931 1.26707 1.27217 1.30006 1.31401 1.34178 1.43555 1.47551 1.48446 1.63523 1.69163 22.39112 22.49446 22.57803 22.59526 22.65236 22.65874 22.66672 22.67087 22.69411 22.71271 22.72119 41.45934 41.53413 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.415340 -0.237346 0.371998 -0.055028 -0.505034 -0.467649 -0.034217 -0.457476 -0.754713 -0.755920 -0.519037 -0.751371 0.179652 0.225068 0.243685 0.189399 0.193704 0.190421 0.209291 0.196696 0.207052 0.208363 0.216055 0.210428 0.210329 0.211123 0.211266 0.240988 0.228892 0.214029 0.209021 0.215272 0.370396 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.044943 -0.237346 0.371998 0.170039 -0.071949 -0.083525 0.175074 -0.053727 -0.119866 -0.123202 -0.049157 -0.113048 0.179652 0.00000 -1.38514024e-01 3.90694226e-01 4.49042451e-01 1.31647946e+02 5.72502775e+00 1.22958499e+02 -7.34751150e-01 1.28033648e+00 1.08746094e+02 -9.9964 -0.0011 -0.0009 -0.0008 8.6011 12.7922 27.7228 59.9827 81.4938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3856 59.8644 81.4146 131.7435 144.3639 174.8265 199.1515 207.4722 214.0973 231.0446 262.0421 307.0704 311.8938 377.1287 400.5583 407.3970 428.6416 430.0592 440.4997 478.3415 506.1032 534.9258 645.1959 712.2084 767.3645 808.1376 838.5707 847.8273 854.1518 890.2394 913.7619 923.3312 932.0943 936.7407 971.5139 980.6283 1003.8442 1019.9534 1041.9876 1061.7540 1086.7117 1100.3027 1125.8811 1146.7971 1177.6414 1190.9443 1213.7737 1234.4773 1248.6495 1276.7340 1282.8901 1290.0422 1291.8363 1302.8232 1328.6017 1341.1841 1343.0997 1352.8578 1369.4843 1375.5377 1383.7073 1392.0759 1449.8326 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