Gaussian 09 GINC-KIMIK2033 CBGUSER 000226596 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:10,11,13,8,9,6,7,12,3,4,5,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,12.1/rA:33OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8;s9;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7433.inp" -scrdir="/scratch/" chk=000226596.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000226596 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 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 5 12 12 5 6 8 14 5 7 9 15 16 7 17 18 19 20 10 21 22 11 23 24 25 26 27 28 29 30 13 31 32 33 1.4254 1.3659 1.2236 1.5435 1.537 1.5243 1.0974 1.5367 1.5268 1.5204 1.0997 1.0973 1.5217 1.0947 1.097 1.0942 1.0968 1.5164 1.0941 1.0972 1.5189 1.0962 1.0969 1.0938 1.0948 1.0951 1.0947 1.094 1.0948 1.4986 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 6 8 5 5 5 7 7 9 1 1 1 3 3 4 3 3 3 7 7 17 4 4 4 6 6 19 3 3 3 10 10 21 4 4 4 11 11 23 8 8 8 25 25 26 9 9 9 28 28 29 1 1 2 12 12 12 31 31 32 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 13 13 13 13 13 13 12 6 8 14 8 14 14 7 9 15 9 15 15 3 4 16 4 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 13 13 31 32 33 32 33 33 115.6522 105.7319 112.3337 111.4617 111.4213 106.8623 108.884 103.3086 115.3526 108.2334 112.828 107.5981 109.1119 109.188 111.5748 108.1833 105.5862 112.775 109.5684 104.971 112.1612 111.517 111.6246 108.7747 107.7798 102.574 112.4379 111.1886 111.9931 110.289 108.3148 111.3981 110.821 110.3248 108.7902 108.9504 106.4067 111.6174 111.2395 109.1645 109.562 108.6764 106.4123 112.3255 111.1528 109.8647 108.401 107.2113 107.6998 111.1177 111.8064 110.0033 108.3354 107.8553 107.5723 126.204 109.7363 124.0597 109.7892 109.8066 109.3712 110.652 108.5947 108.5949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 3 3 3 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 2 2 2 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 3 4 16 2 13 1 4 16 1 4 16 1 4 16 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 1 3 16 1 3 16 1 3 16 6 19 20 6 19 20 6 19 20 11 23 24 11 23 24 11 23 24 4 19 20 4 19 20 4 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 62.1546 178.4841 -60.9202 -0.0073 179.9656 113.786 -6.2989 -125.9183 -124.4832 115.4319 -4.1875 -1.9711 -122.056 118.3246 -19.717 -141.104 97.8988 -142.0336 96.5794 -24.4178 99.1368 -22.2502 -143.2474 -177.0819 61.6436 -55.9444 -58.6543 -179.9287 62.4833 58.9605 -62.3139 -179.9019 -88.7229 29.7813 151.4955 34.8669 153.3711 -84.9147 157.384 -84.1118 37.6024 -41.969 -162.4486 75.9032 -167.2067 72.3137 -49.3345 72.3828 -48.0968 -169.745 62.9337 -59.779 -176.9084 -178.6531 58.6342 -58.4952 -59.1134 178.1739 61.0445 38.2607 159.0471 -80.247 159.9987 -79.2149 41.491 -81.205 39.5814 160.2873 65.3711 -56.2829 -175.3882 -172.1777 66.1683 -52.937 -56.5656 -178.2197 62.675 56.7456 -64.4356 176.1117 -179.5879 59.231 -60.2217 -63.6986 175.1203 55.6676 61.0904 -60.7787 -179.8495 -118.9359 119.195 0.1242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6706 LenP2D= 22578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.09D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00394 0.00453 0.00496 0.00522 0.00564 0.00707 0.00835 0.02109 0.02175 0.02270 0.03561 0.03629 0.03778 0.04043 0.04083 0.04258 0.04397 0.04467 0.04891 0.04928 0.04979 0.05327 0.05568 0.05582 0.05604 0.05647 0.05706 0.05926 0.06146 0.06675 0.06915 0.07232 0.07334 0.07447 0.07622 0.08470 0.08592 0.10013 0.11556 0.12255 0.12377 0.13801 0.15921 0.15968 0.16000 0.16002 0.16009 0.16012 0.16078 0.16157 0.16530 0.16791 0.18075 0.19615 0.21946 0.22136 0.24913 0.25232 0.25976 0.26685 0.27930 0.28874 0.29738 0.30017 0.30270 0.30562 0.30681 0.32075 0.32926 0.33736 0.33975 0.34015 0.34052 0.34068 0.34099 0.34105 0.34165 0.34241 0.34264 0.34273 0.34282 0.34303 0.34330 0.34367 0.34392 0.34426 0.34526 0.34620 0.35110 0.42119 0.55608 0.93045 RFO step: Lambda=-2.66008427D-08. 1 2 3 0.00186396 0.00000165 0.00000000 0.00000088 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 2.84901 2.63522 2.36978 2.95254 2.96127 2.92578 2.09287 2.92315 2.93169 2.91588 2.10343 2.08653 2.92926 2.08640 2.09479 2.08798 2.09281 2.91720 2.09245 2.09791 2.91924 2.08971 2.09513 2.08985 2.09103 2.08885 2.09163 2.08862 2.08909 2.86324 2.08630 2.08581 2.07764 2.03354 1.83704 1.95883 1.88118 1.98915 1.91344 1.88149 1.79364 2.03042 1.84168 2.01577 1.87946 1.89032 1.92067 1.86612 1.86432 1.85821 1.95743 1.99503 1.84069 1.96162 1.91040 1.96796 1.91299 1.87004 1.80204 1.96630 1.90868 1.97090 1.93292 1.88246 1.97201 1.89482 1.90565 1.91099 1.90995 1.86748 1.98460 1.89930 1.88936 1.91388 1.90810 1.86470 1.94676 1.93332 1.94008 1.88015 1.88025 1.88054 1.94186 1.94094 1.93914 1.88119 1.87983 1.87805 2.15527 1.92804 2.19987 1.92134 1.92379 1.91462 1.87217 1.91496 1.91657 1.42908 -2.84278 -0.69986 -0.00032 3.13962 1.81854 -0.19779 -2.39197 -2.29173 1.97513 -0.21905 -0.22262 -2.23894 1.85007 -0.25105 -2.40187 1.80562 -2.40475 1.72761 -0.34808 1.76801 -0.38281 -2.45850 3.08464 0.96133 -1.06886 -1.11244 3.04744 1.01725 1.01571 -1.10760 -3.13779 -1.48462 0.56817 2.73934 0.73546 2.78825 -1.32376 2.83125 -1.39914 0.77203 -0.71982 -2.85151 1.33855 -2.94919 1.20231 -0.89081 1.21950 -0.91220 -3.00532 1.09020 -1.04848 -3.06896 -3.08789 1.05661 -0.96387 -0.97926 -3.11795 1.14476 0.60346 2.73206 -1.43788 2.75025 -1.40434 0.70891 -1.45146 0.67714 2.79038 1.04130 -1.05285 3.14014 -3.12772 1.06133 -1.02887 -1.08598 3.10307 1.01287 1.00790 -1.08941 3.10228 3.13854 1.04123 -1.05027 -1.10567 3.08021 0.98870 1.05663 -1.00520 -3.11766 -2.08667 2.13469 0.02223 0.00003 0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00037 0.00010 0.00003 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-0.00008 -0.00013 0.00006 -0.00275 -0.00282 -0.00279 0.00040 0.00040 -0.00141 -0.00142 -0.00128 -0.00160 -0.00162 -0.00148 -0.00181 -0.00183 -0.00169 0.00133 0.00137 0.00143 0.00162 0.00166 0.00172 0.00170 0.00174 0.00180 0.00002 0.00016 0.00004 -0.00019 -0.00006 -0.00017 -0.00001 0.00013 0.00001 0.00079 0.00097 0.00076 0.00069 0.00087 0.00065 0.00083 0.00101 0.00080 -0.00014 -0.00019 -0.00011 -0.00008 -0.00013 -0.00004 -0.00018 -0.00022 -0.00014 0.00065 0.00067 0.00071 0.00051 0.00053 0.00057 0.00055 0.00057 0.00061 -0.00073 -0.00070 -0.00073 -0.00071 -0.00067 -0.00070 -0.00083 -0.00079 -0.00082 0.00023 0.00023 0.00022 0.00010 0.00010 0.00009 0.00015 0.00015 0.00014 -0.00037 -0.00039 -0.00035 -0.00040 -0.00041 -0.00038 -0.00046 -0.00047 -0.00044 0.00201 0.00205 0.00187 0.00200 0.00205 0.00187 2.84876 2.63533 2.36977 2.95257 2.96130 2.92584 2.09282 2.92314 2.93163 2.91582 2.10343 2.08653 2.92925 2.08639 2.09477 2.08797 2.09280 2.91719 2.09242 2.09790 2.91920 2.08971 2.09512 2.08984 2.09101 2.08884 2.09162 2.08863 2.08908 2.86312 2.08633 2.08579 2.07763 2.03339 1.83702 1.95863 1.88140 1.98910 1.91372 1.88129 1.79354 2.03045 1.84169 2.01573 1.87946 1.89041 1.92090 1.86610 1.86434 1.85807 1.95734 1.99505 1.84082 1.96163 1.91041 1.96785 1.91301 1.86999 1.80210 1.96629 1.90864 1.97091 1.93294 1.88242 1.97197 1.89477 1.90574 1.91093 1.90993 1.86756 1.98461 1.89929 1.88941 1.91387 1.90811 1.86465 1.94675 1.93330 1.94011 1.88017 1.88022 1.88054 1.94188 1.94098 1.93916 1.88117 1.87983 1.87799 2.15513 1.92813 2.19992 1.92133 1.92390 1.91468 1.87208 1.91483 1.91664 1.42632 -2.84560 -0.70265 0.00008 3.14002 1.81713 -0.19920 -2.39325 -2.29333 1.97352 -0.22052 -0.22443 -2.24076 1.84838 -0.24972 -2.40050 1.80705 -2.40313 1.72928 -0.34636 1.76971 -0.38107 -2.45670 3.08467 0.96149 -1.06881 -1.11263 3.04738 1.01708 1.01570 -1.10747 -3.13777 -1.48383 0.56914 2.74010 0.73614 2.78911 -1.32311 2.83208 -1.39813 0.77283 -0.71996 -2.85170 1.33845 -2.94927 1.20218 -0.89086 1.21932 -0.91242 -3.00546 1.09085 -1.04781 -3.06825 -3.08739 1.05714 -0.96331 -0.97871 -3.11737 1.14537 0.60273 2.73136 -1.43861 2.74954 -1.40501 0.70820 -1.45229 0.67635 2.78956 1.04152 -1.05262 3.14036 -3.12762 1.06143 -1.02878 -1.08583 3.10322 1.01301 1.00753 -1.08979 3.10193 3.13814 1.04082 -1.05065 -1.10613 3.07973 0.98827 1.05863 -1.00314 -3.11579 -2.08467 2.13674 0.02410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.007238 0.001864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.254908e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 5 12 12 5 6 8 14 5 7 9 15 16 7 17 18 19 20 10 21 22 11 23 24 25 26 27 28 29 30 13 31 32 33 1.5076 1.3945 1.254 1.5624 1.567 1.5483 1.1075 1.5469 1.5514 1.543 1.1131 1.1041 1.5501 1.1041 1.1085 1.1049 1.1075 1.5437 1.1073 1.1102 1.5448 1.1058 1.1087 1.1059 1.1065 1.1054 1.1068 1.1052 1.1055 1.5152 1.104 1.1038 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 5 6 6 8 5 5 5 7 7 9 1 1 1 3 3 4 3 3 3 7 7 17 4 4 4 6 6 19 3 3 3 10 10 21 4 4 4 11 11 23 8 8 8 25 25 26 9 9 9 28 28 29 1 1 2 12 12 12 31 31 32 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 13 13 13 13 13 13 12 6 8 14 8 14 14 7 9 15 9 15 15 3 4 16 4 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 13 13 31 32 33 32 33 33 116.5134 105.2548 112.2325 107.7835 113.9702 109.6323 107.8012 102.7678 116.3345 105.5206 115.4949 107.6851 108.3072 110.0462 106.9208 106.8174 106.4678 112.1523 114.3068 105.4638 112.3928 109.4577 112.7557 109.6061 107.1455 103.2493 112.6605 109.3592 112.9244 110.748 107.8568 112.9877 108.5653 109.1855 109.4917 109.432 106.9988 113.7094 108.822 108.2522 109.6573 109.3261 106.8393 111.5411 110.7711 111.1582 107.7249 107.7302 107.7467 111.2606 111.2074 111.1043 107.784 107.7064 107.6041 123.4879 110.4687 126.0433 110.0849 110.225 109.6996 107.2672 109.7191 109.8116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 3 3 3 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 2 2 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 5 5 5 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 3 4 16 2 13 1 4 16 1 4 16 1 4 16 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 1 3 16 1 3 16 1 3 16 6 19 20 6 19 20 6 19 20 11 23 24 11 23 24 11 23 24 4 19 20 4 19 20 4 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 81.8801 -162.8794 -40.0989 -0.0181 179.8872 104.1945 -11.3323 -137.0496 -131.3064 113.1668 -12.5505 -12.7549 -128.2818 106.001 -14.3839 -137.617 103.4545 -137.7819 98.985 -19.9435 101.2997 -21.9335 -140.8619 176.737 55.0802 -61.2409 -63.7379 174.6053 58.2842 58.1959 -63.4608 -179.782 -85.0625 32.5535 156.9529 42.1387 159.7547 -75.846 162.2189 -80.1651 44.2343 -41.2425 -163.3795 76.6935 -168.976 68.8871 -51.0399 69.872 -52.265 -172.192 62.464 -60.0736 -175.8386 -176.9232 60.5393 -55.2257 -56.1077 -178.6452 65.5898 34.5757 156.5356 -82.3843 157.5775 -80.4626 40.6175 -83.1628 38.7971 159.8772 59.6618 -60.3237 179.9167 -179.2049 60.8096 -58.95 -62.2218 177.7927 58.0331 57.7485 -62.4184 177.7475 179.825 59.6581 -60.176 -63.3504 176.4827 56.6486 60.5402 -57.5935 -178.6287 -119.5574 122.3089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,11,13,8,9,6,7,12,3,4,5,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,12.1/rA:33OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8;s9;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310182 0.000000 2.420808 2.847047 0.000000 2.450252 4.242299 2.453241 0.000000 1.425352 2.721939 1.543532 1.536656 0.000000 3.392095 4.344630 1.537040 2.378725 2.455913 0.000000 3.113776 4.803708 2.426232 1.526787 2.402611 1.521730 0.000000 3.558631 3.094132 1.524301 3.521471 2.548356 2.529299 3.694363 0.000000 2.830195 4.978687 3.810882 1.520378 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AuxInfo=1/0/N:10,11,13,8,9,6,7,12,3,4,5,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,12.1/rA:33OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8;s9;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333879 0.000000 2.515743 3.284663 0.000000 2.454231 4.249080 2.490818 0.000000 1.507631 2.776048 1.562418 1.546863 0.000000 3.398410 4.754549 1.567036 2.431440 2.486994 0.000000 3.068547 5.015019 2.480669 1.551386 2.420803 1.550097 0.000000 3.720447 3.628794 1.548258 3.552228 2.582403 2.612284 3.764662 0.000000 2.857344 4.814705 3.898344 1.543020 2.625139 3.866629 2.616955 4.988268 0.000000 4.936507 4.733347 2.578170 4.825163 3.966791 3.168706 4.632489 1.543715 6.325874 0.000000 3.442501 4.817335 4.684665 2.585386 3.199083 5.003883 3.992101 5.463683 1.544794 6.947021 0.000000 1.394496 1.254032 3.209365 3.732976 2.468726 4.433872 4.390579 4.053359 4.085950 5.183904 4.308817 0.000000 2.391250 2.470688 4.506092 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2.917149 2.184571 2.784108 2.201268 1.107467 4.394840 2.805641 5.196193 4.275257 4.161631 4.794171 3.141607 3.082906 3.861765 2.474439 3.090359 1.788226 0.000000 3.688520 2.930314 2.171361 4.029622 2.768637 3.547290 4.518281 1.107275 5.294505 2.179405 5.520340 3.654979 5.104905 2.497883 4.000049 2.443804 4.146171 3.687236 5.401857 5.038540 0.000000 4.216663 4.301957 2.181577 3.431329 2.828983 2.841159 3.816996 1.110166 4.851367 2.180786 5.207000 4.711269 6.191740 3.080996 2.996154 2.688729 3.642377 2.479755 4.419890 4.658459 1.782492 0.000000 2.514577 4.665254 4.110716 2.169050 2.873504 4.143992 2.864797 5.390272 1.105828 6.665980 2.181410 3.708297 4.144047 4.456290 3.079575 3.470045 4.825549 4.836289 3.370555 2.608957 5.634947 5.464020 0.000000 3.872665 5.901133 4.619770 2.163731 3.546888 4.236470 2.816235 5.699654 1.108698 6.946313 2.179271 5.154938 5.834422 5.284247 2.514526 4.045737 5.039105 4.566561 2.759640 3.052863 6.142927 5.447344 1.778314 0.000000 5.346319 5.554198 2.851937 4.863601 4.319214 2.847695 4.378982 2.204478 6.402126 1.105899 7.196457 5.821103 7.077140 3.157677 4.731844 4.672571 2.812719 2.505752 4.873600 4.992556 3.110268 2.555118 6.774093 6.867657 0.000000 4.938621 4.565241 2.845570 5.301234 4.275784 3.561322 5.008077 2.195222 6.741726 1.106525 7.419039 5.000001 6.146733 2.598165 5.419501 4.526183 3.456585 3.711410 5.785843 5.357304 2.534229 3.105857 6.912248 7.430672 1.786761 0.000000 5.813027 5.305732 3.538598 5.647935 4.776477 4.166890 5.596452 2.199253 7.133637 1.105371 7.600360 5.941444 7.286129 3.796763 5.408404 4.735085 4.366219 3.854869 6.217552 6.234383 2.527506 2.522192 7.555847 7.756237 1.785890 1.786583 0.000000 4.166890 5.311104 4.899810 2.844648 3.544256 5.163516 4.289831 5.424158 2.202612 6.902904 1.106841 5.012454 5.964871 5.706332 2.591019 3.272177 6.207571 5.276316 4.545468 4.813851 5.516672 4.952676 3.109766 2.557489 7.124444 7.518427 7.440041 0.000000 2.970752 3.930723 4.468422 2.879090 2.915421 5.124175 4.344038 5.154099 2.200736 6.674565 1.105248 3.532147 4.330109 4.988893 3.182171 2.585763 6.067699 5.552649 4.957341 4.556649 5.003193 5.029856 2.535498 3.106679 7.084847 7.056762 7.288479 1.787164 0.000000 4.213525 5.614075 5.713443 3.541467 4.215470 5.963869 4.808622 6.555631 2.199621 8.033663 1.105497 5.007917 5.524320 6.286313 3.792992 4.154480 6.875449 6.339228 5.094562 4.949867 6.588097 6.311694 2.537387 2.511341 8.267737 8.473667 8.701783 1.786481 1.784030 0.000000 2.668925 3.173145 4.543592 5.006814 4.098300 5.381517 5.176909 5.673547 5.114711 6.496791 5.651753 2.159511 1.104023 3.834695 6.008045 4.571272 5.493462 6.424906 6.180244 4.492930 5.451938 6.467118 4.321390 6.019903 6.976660 6.050012 7.386878 6.563940 5.054105 6.099851 0.000000 2.648492 3.188199 5.069146 4.823531 4.083011 5.961196 5.446797 6.130237 4.490228 7.261875 4.614974 2.161091 1.103761 4.694294 5.761334 4.291685 6.358963 6.904901 6.385040 4.896142 5.800626 6.703944 3.702520 5.441969 7.795383 7.030927 8.075224 5.596916 3.916463 4.860955 1.777799 0.000000 3.333946 2.623825 5.226332 5.761979 4.609567 6.402437 6.311528 5.995707 5.818332 6.923579 5.899188 2.151177 1.099442 4.613494 6.606619 4.658100 6.688827 7.327299 7.362672 5.843207 5.448231 6.753401 5.181929 6.851366 7.627818 6.496730 7.625132 6.734582 5.033103 6.322543 1.801871 1.802679 0.000000 0.7885753 0.6409358 0.4335560 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 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= 22307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.35D-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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.447154476882 -580.588335585112 -0.141181108230 -580.720847179903 -0.132511594790 -579.690438180083 1.030408999820 -580.726053052439 -1.035614872356 -580.844984202867 -0.118931150429 -580.846462851771 -0.001478648903 -580.846713674698 -0.000250822927 -580.846739303737 -0.000025629039 -580.846958354236 -0.000219050499 -580.846958334356 0.000000019880 -580.846958676969 -0.000000342613 -580.846958807053 -0.000000130084 -580.846958840387 -0.000000033334 -580.846958841050 -0.000000000663 -580.846958841143 -0.000000000093 -580.846958841142 0.000000000001 -580.846958841 17 5.788595784784e+02 -3.130330523662e+03 1.082323937219e+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= 983040000 MDV= 877292265 LenX= 877292265 LenY= 877262924 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. 5.31533958e-01 3.70473127e-01 3.45084693e-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 0.025462659 -0.006711745 0.014283829 -0.034086410 -0.001590050 -0.027235854 -0.009702967 0.010076419 -0.007821837 0.009180880 -0.003232513 0.016267119 -0.015402501 0.024164342 -0.016850844 -0.001927615 0.006620493 0.009001564 -0.001724250 0.006926854 0.003713792 -0.003372478 -0.003726063 -0.001493876 0.003295114 0.000863151 -0.004439508 -0.010229341 0.001169315 -0.003710702 0.008983423 -0.002208955 -0.002933495 0.027204683 -0.020225750 0.021653998 -0.002347028 -0.008036918 0.000549912 0.001289699 -0.007546148 0.000158007 -0.001921919 0.001163770 -0.006661719 -0.004390137 -0.004208153 -0.005758862 -0.005772521 0.001215265 0.003845616 -0.004249301 0.003708507 -0.004625019 0.003255616 0.006245806 0.002662838 0.004528849 -0.003555406 0.004335926 0.002845609 -0.006931513 -0.001324087 0.003892604 0.006547913 -0.004785871 -0.001896130 -0.004157139 0.004944286 0.001818955 0.007120708 0.002681613 -0.000430355 0.006185288 0.004003182 -0.002179206 -0.004427270 0.005613673 -0.006938228 -0.000328144 -0.003747315 -0.001235937 0.003971973 -0.006468083 -0.002287670 -0.006087065 -0.001712024 0.007718421 -0.001220133 -0.002018251 0.005018873 0.001457676 0.006527573 0.007975950 0.000468915 0.002164390 -0.002377340 -0.003713433 -0.000819971 0.034086410 0.008884887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.864365536184 -580.864379962105 -0.000014425921 -580.864379594792 0.000000367313 -580.864380046499 -0.000000451707 -580.864380069634 -0.000000023135 -580.864380073411 -0.000000003776 -580.864380073648 -0.000000000238 -580.864380073651 -0.000000000003 -580.864380074 8 5.778648422427e+02 -3.086608901475e+03 1.061126043896e+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= 983040000 MDV= 877292265 LenX= 877292265 LenY= 877262924 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. (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 -18.795424 -18.754182 -10.024631 -9.947346 -9.905310 -9.900368 -9.897764 -9.887660 -9.887373 -9.886839 -9.886262 -9.879181 -9.877734 -0.998365 -0.921683 -0.767066 -0.705720 -0.686768 -0.673469 -0.633239 -0.618075 -0.561373 -0.536843 -0.522944 -0.501805 -0.469430 -0.442630 -0.424915 -0.416784 -0.406771 -0.393402 -0.390732 -0.379713 -0.362412 -0.359858 -0.351267 -0.346357 -0.339974 -0.328658 -0.318453 -0.312746 -0.305248 -0.298499 -0.292150 -0.279495 -0.273589 -0.271960 -0.267364 -0.265407 -0.241863 -0.220618 -0.040417 0.046825 0.080383 0.089765 0.093356 0.097114 0.110215 0.114617 0.128518 0.129721 0.137445 0.141051 0.148302 0.150365 0.152264 0.156912 0.163736 0.165997 0.176073 0.178645 0.181753 0.182450 0.189274 0.199358 0.201074 0.208864 0.211402 0.215951 0.223842 0.234904 0.239584 0.252121 0.253451 0.261814 0.265559 0.273216 0.278576 0.286624 0.295978 0.298246 0.327984 0.334897 0.341188 0.348273 0.350279 0.378854 0.386347 0.396102 0.398310 0.412093 0.421603 0.425669 0.456137 0.460457 0.471493 0.477954 0.488440 0.496212 0.508866 0.529964 0.550400 0.567717 0.573506 0.589068 0.625803 0.637082 0.649475 0.707562 0.717368 0.759458 0.781457 0.855324 0.861636 0.873978 0.883198 0.911050 0.924393 0.936871 0.983911 0.993420 1.019467 1.040406 1.048392 1.056380 1.063862 1.074233 1.085002 1.095576 1.104381 1.118329 1.119097 1.149076 1.156943 1.166308 1.178660 1.185132 1.210384 1.226808 1.255589 1.325010 1.383866 1.435019 1.448922 1.513220 1.674946 1.776223 22.379721 22.455898 22.553294 22.599939 22.610578 22.615121 22.642641 22.672916 22.686482 22.697794 22.706652 41.535548 41.536420 29.115560 29.117179 15.958103 15.958640 15.954874 15.957519 15.957903 15.957709 15.958203 15.957224 15.958202 15.957566 15.957520 2.479571 2.801829 1.383172 1.347305 1.508572 1.357325 1.526811 1.431129 1.507432 1.375274 1.498387 1.269182 1.499717 1.288965 1.212795 1.295853 1.127106 1.207676 1.586467 1.005930 1.061878 1.247133 1.095039 1.198663 1.343914 1.572220 1.219505 1.233909 1.460961 1.448251 1.245656 1.240403 1.346793 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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 1.13241 0.85928 0.94829 0.91374 1.22531 0.98533 1.20355 0.44039 0.15892 0.41580 1.13253 0.85916 0.97519 0.85980 1.03134 1.30026 1.04438 0.31956 0.43879 0.29288 1.17436 0.81404 0.72631 0.56970 0.85265 0.88551 0.87078 -0.01282 0.09662 0.04285 1.17434 0.81405 0.72465 0.57747 0.87218 0.86332 0.88088 0.01199 0.05376 0.04470 1.17452 0.81389 0.74320 0.65536 0.87193 0.77188 0.87757 0.05083 0.00918 0.17288 1.17431 0.81419 0.72296 0.63469 0.87138 0.87207 0.90820 0.12660 0.13102 0.23293 1.17431 0.81417 0.72291 0.64665 0.85408 0.91696 0.88371 0.09864 0.26416 0.13206 1.17430 0.81424 0.72515 0.62763 0.85341 0.92609 0.87468 0.06584 0.22212 0.15490 1.17429 0.81424 0.72317 0.63630 0.85580 0.91933 0.88368 0.10728 0.16868 0.12825 1.17425 0.81436 0.72424 0.69007 0.87319 0.91702 0.91212 0.14789 0.23147 0.21958 1.17425 0.81436 0.72402 0.69160 0.91172 0.91397 0.87651 0.21782 0.23363 0.16047 1.17468 0.81404 0.81273 0.22325 0.78323 0.82438 0.81879 0.11695 0.05928 0.09142 1.17417 0.81432 0.72664 0.71632 0.92375 0.90800 0.91241 0.20368 0.18754 0.19437 0.51519 0.25609 0.51412 0.27855 0.51575 0.21133 0.51582 0.27175 0.51448 0.27407 0.51560 0.25989 0.51271 0.27613 0.51247 0.24946 0.51432 0.29080 0.51207 0.26723 0.51426 0.28781 0.51270 0.26466 0.51066 0.27764 0.51098 0.27320 0.51109 0.28048 0.51279 0.25343 0.51119 0.27323 0.50362 0.25153 0.50364 0.25071 0.50571 0.24953 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 -0.283033 -0.253900 -0.020000 -0.017329 -0.141220 -0.488356 -0.507632 -0.438361 -0.411018 -0.704190 -0.718349 0.281252 -0.761195 0.228722 0.207323 0.272922 0.212428 0.211447 0.224518 0.211153 0.238077 0.194877 0.220708 0.197934 0.222642 0.211698 0.215814 0.208427 0.233783 0.215584 0.244854 0.245657 0.244763 0.00000 3.64332332e-01 4.73745306e-01 5.12586908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9260 1.2041 1.3029 2.0012 -80.3357 -80.0815 -81.3800 -4.0713 -0.9413 -6.5614 0.2634 0.5175 -0.7810 -4.0713 -0.9413 -6.5614 1.2093 -13.1624 5.7288 15.0646 -6.3498 1.1869 -2.9044 -2.2153 18.4597 1.5427 -1926.4360 -1462.2172 -472.2465 81.9075 9.5851 41.5204 -43.5269 1.2434 -1.4735 -567.7791 -401.1923 -335.4093 -0.4204 -2.2428 24.4139 0 -580.8643801 6.492E-9 1.37E-5 0.1958429,0.3847835,-0.5806264,-3.0269067,-0.6998328,-4.8782594 C01 [X(C11H20O2)] 0.3643323 0.4737453 0.5125869 @ 0.000053207 0.000002795 -0.000000557 0.000021208 0.000011491 0.000045432 0.000000556 -0.000012753 0.000028532 0.000000914 -0.000009429 -0.000014513 -0.000009655 0.000030523 -0.000007234 0.000011511 -0.000014558 -0.000018124 -0.000012348 0.000013635 -0.000008693 0.000008477 0.000002091 -0.000015984 -0.000020622 0.000013075 -0.000000173 0.000003402 -0.000010656 0.000007095 -0.000008224 0.000015069 0.000009793 -0.000040467 -0.000047137 -0.000009868 -0.000000105 0.000026773 -0.000031313 -0.000008203 0.000010202 -0.000013502 -0.000002640 0.000001612 0.000005180 0.000006352 -0.000002823 0.000010495 0.000008886 0.000007337 -0.000004136 -0.000000822 0.000001329 0.000002737 0.000000336 -0.000005742 -0.000002436 0.000002046 0.000003777 -0.000003610 -0.000005271 0.000005225 0.000010570 -0.000009224 -0.000012383 0.000001401 0.000002008 0.000006599 -0.000007640 0.000003253 -0.000010871 -0.000001713 -0.000001559 -0.000006121 -0.000005184 0.000000436 0.000002849 -0.000004652 -0.000001731 0.000002143 0.000008395 -0.000000850 -0.000008605 -0.000000850 0.000006500 -0.000003110 -0.000004843 -0.000005737 -0.000004470 -0.000008523 -0.000006376 -0.000010616 0.000006950 -0.000002988 0.000000291 0.000013871 0.000007729 0.000002460 0.000013095 164.11649999999997 AuxInfo=1/0/N:10,11,13,8,9,6,7,12,3,4,5,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,12.1/rA:33OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8;s9;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226596 EM64L-G09RevD.01 8-Jan-2018 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:10,11,13,8,9,6,7,12,3,4,5,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,12.1/rA:33OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8;s9;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8121.inp" -scrdir="/scratch/" chk=000226596-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226596 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| 0.000249 0.000062 0.051318 0.018134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.122208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.7536317436 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:10,11,13,8,9,6,7,12,3,4,5,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,12.1/rA:33OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8;s9;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333880 0.000000 2.515743 3.284663 0.000000 2.454231 4.249080 2.490817 0.000000 1.507630 2.776048 1.562418 1.546863 0.000000 3.398410 4.754549 1.567036 2.431439 2.486994 0.000000 3.068547 5.015019 2.480668 1.551385 2.420803 1.550097 0.000000 3.720447 3.628794 1.548259 3.552227 2.582404 2.612284 3.764662 0.000000 2.857344 4.814706 3.898344 1.543020 2.625139 3.866629 2.616955 4.988268 0.000000 4.936507 4.733347 2.578170 4.825162 3.966792 3.168706 4.632489 1.543714 6.325874 0.000000 3.442501 4.817335 4.684665 2.585386 3.199083 5.003883 3.992101 5.463683 1.544794 6.947021 0.000000 1.394496 1.254032 3.209365 3.732977 2.468726 4.433871 4.390579 4.053359 4.085951 5.183903 4.308817 0.000000 2.391250 2.470688 4.506093 4.811937 3.796218 5.539922 5.308138 5.483467 4.832030 6.485936 5.079932 1.515164 0.000000 2.459399 2.999672 1.107501 3.274557 2.173637 2.201897 3.076484 2.161499 4.502611 2.784000 5.327185 2.854737 3.962235 0.000000 3.375074 4.786269 2.842439 1.113088 2.133824 2.709066 2.166779 3.461597 2.167686 4.737836 2.787394 4.511922 5.728473 3.837570 0.000000 2.110763 2.472376 2.227393 2.240087 1.104144 3.363307 3.405747 2.610662 3.075420 4.133692 3.107184 2.580120 4.023746 2.849745 2.429535 0.000000 3.978198 5.285352 2.234452 3.406025 3.367690 1.104074 2.223903 3.215807 4.725121 3.311776 5.966112 4.912700 5.849901 2.392283 3.786990 4.293640 0.000000 4.278952 5.435712 2.200385 2.860581 3.099676 1.108516 2.187412 2.625762 4.335256 3.031837 5.345468 5.282001 6.500244 3.033239 2.689995 3.745913 1.780277 0.000000 4.111455 6.087187 3.447923 2.224510 3.411872 2.226632 1.104912 4.556376 2.988731 5.309149 4.384543 5.462025 6.335364 4.104992 2.490170 4.297737 2.743188 2.450226 0.000000 2.854458 5.004073 2.917148 2.184572 2.784108 2.201268 1.107468 4.394840 2.805642 5.196194 4.275257 4.161631 4.794170 3.141606 3.082906 3.861765 2.474438 3.090360 1.788227 0.000000 3.688520 2.930314 2.171361 4.029621 2.768637 3.547290 4.518281 1.107274 5.294505 2.179405 5.520340 3.654978 5.104905 2.497883 4.000048 2.443803 4.146171 3.687236 5.401857 5.038539 0.000000 4.216663 4.301957 2.181577 3.431329 2.828984 2.841159 3.816996 1.110166 4.851368 2.180786 5.207000 4.711269 6.191740 3.080996 2.996154 2.688730 3.642377 2.479755 4.419891 4.658460 1.782492 0.000000 2.514576 4.665254 4.110716 2.169051 2.873504 4.143991 2.864796 5.390273 1.105829 6.665980 2.181410 3.708297 4.144047 4.456290 3.079575 3.470045 4.825548 4.836289 3.370555 2.608957 5.634946 5.464020 0.000000 3.872666 5.901134 4.619770 2.163731 3.546888 4.236470 2.816235 5.699654 1.108698 6.946313 2.179271 5.154939 5.834422 5.284247 2.514527 4.045738 5.039104 4.566562 2.759641 3.052863 6.142927 5.447345 1.778315 0.000000 5.346318 5.554197 2.851937 4.863601 4.319215 2.847695 4.378982 2.204478 6.402126 1.105898 7.196457 5.821102 7.077140 3.157677 4.731844 4.672571 2.812719 2.505752 4.873600 4.992556 3.110268 2.555118 6.774092 6.867657 0.000000 4.938621 4.565240 2.845570 5.301234 4.275785 3.561322 5.008077 2.195222 6.741726 1.106524 7.419039 5.000001 6.146734 2.598165 5.419501 4.526183 3.456585 3.711410 5.785843 5.357304 2.534229 3.105856 6.912248 7.430672 1.786760 0.000000 5.813027 5.305731 3.538598 5.647934 4.776477 4.166890 5.596451 2.199253 7.133637 1.105371 7.600360 5.941444 7.286129 3.796762 5.408404 4.735085 4.366219 3.854868 6.217552 6.234383 2.527506 2.522192 7.555847 7.756238 1.785890 1.786583 0.000000 4.166889 5.311104 4.899810 2.844649 3.544256 5.163516 4.289830 5.424158 2.202612 6.902904 1.106841 5.012454 5.964871 5.706332 2.591019 3.272177 6.207571 5.276316 4.545468 4.813852 5.516672 4.952677 3.109766 2.557490 7.124444 7.518427 7.440041 0.000000 2.970751 3.930724 4.468422 2.879090 2.915420 5.124174 4.344038 5.154099 2.200735 6.674565 1.105248 3.532147 4.330108 4.988892 3.182171 2.585763 6.067698 5.552650 4.957342 4.556649 5.003193 5.029856 2.535498 3.106680 7.084847 7.056762 7.288478 1.787164 0.000000 4.213524 5.614075 5.713443 3.541467 4.215470 5.963869 4.808622 6.555631 2.199620 8.033663 1.105497 5.007918 5.524320 6.286313 3.792992 4.154480 6.875449 6.339228 5.094562 4.949867 6.588097 6.311694 2.537387 2.511342 8.267737 8.473667 8.701783 1.786480 1.784031 0.000000 2.668925 3.173144 4.543592 5.006814 4.098299 5.381516 5.176909 5.673547 5.114711 6.496791 5.651753 2.159511 1.104023 3.834695 6.008045 4.571271 5.493461 6.424906 6.180244 4.492929 5.451938 6.467118 4.321389 6.019903 6.976659 6.050012 7.386878 6.563940 5.054105 6.099851 0.000000 2.648493 3.188199 5.069146 4.823532 4.083011 5.961196 5.446798 6.130238 4.490229 7.261875 4.614974 2.161092 1.103761 4.694295 5.761334 4.291685 6.358963 6.904902 6.385041 4.896142 5.800626 6.703945 3.702520 5.441970 7.795383 7.030928 8.075225 5.596916 3.916463 4.860956 1.777800 0.000000 3.333946 2.623824 5.226332 5.761979 4.609566 6.402436 6.311527 5.995706 5.818332 6.923578 5.899187 2.151176 1.099442 4.613494 6.606619 4.658099 6.688827 7.327299 7.362673 5.843206 5.448230 6.753401 5.181928 6.851366 7.627817 6.496729 7.625132 6.734582 5.033103 6.322543 1.801871 1.802679 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:10,11,13,8,9,6,7,12,3,4,5,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,12.1/rA:33OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8;s9;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7885752 0.6409358 0.4335560 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= 22307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.35D-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= 167 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.491239581958 -580.618977618878 -0.127738036921 -580.701150551993 -0.082172933115 -580.003874505509 0.697276046484 -580.798055081824 -0.794180576314 -580.852855669318 -0.054800587494 -580.864009390785 -0.011153721467 -580.864399961264 -0.000390570478 -580.864431292865 -0.000031331602 -580.864398819378 0.000032473488 -580.864398915197 -0.000000095819 -580.864398938504 -0.000000023307 -580.864399072511 -0.000000134007 -580.864399087932 -0.000000015421 -580.864399088638 -0.000000000706 -580.864399088683 -0.000000000045 -580.864399088691 -0.000000000008 -580.864399089 17 5.778646798509e+02 -3.086608605544e+03 1.061125894861e+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= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 939523592 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= 1.20D+02 4.60D+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= 2.23D+01 1.53D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 4.92D-02 2.96D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 1.27D-05 3.91D-04. 41 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 4.65D-10 3.27D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 2.48D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 440 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.738 -0.312 126.035 -3.115 -3.124 107.069 184.523 1.155 202.049 -15.550 -13.580 188.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1753.200S Mon Jan 8 23:42:28 2018 -18.79543 -18.75418 -10.02464 -9.94735 -9.90531 -9.90037 -9.89776 -9.88766 -9.88737 -9.88684 -9.88626 -9.87918 -9.87774 -0.99837 -0.92168 -0.76707 -0.70572 -0.68677 -0.67347 -0.63324 -0.61808 -0.56138 -0.53684 -0.52295 -0.50181 -0.46943 -0.44263 -0.42491 -0.41679 -0.40677 -0.39340 -0.39073 -0.37971 -0.36241 -0.35986 -0.35126 -0.34636 -0.33998 -0.32866 -0.31845 -0.31275 -0.30525 -0.29850 -0.29215 -0.27950 -0.27359 -0.27196 -0.26736 -0.26541 -0.24187 -0.22062 -0.04042 0.04681 0.08038 0.08976 0.09335 0.09711 0.11021 0.11461 0.12851 0.12972 0.13744 0.14104 0.14830 0.15035 0.15226 0.15691 0.16374 0.16599 0.17608 0.17864 0.18175 0.18245 0.18927 0.19936 0.20107 0.20886 0.21140 0.21595 0.22384 0.23491 0.23958 0.25212 0.25345 0.26179 0.26555 0.27321 0.27857 0.28662 0.29597 0.29824 0.32798 0.33489 0.34119 0.34826 0.35027 0.37885 0.38634 0.39610 0.39830 0.41208 0.42160 0.42567 0.45614 0.46044 0.47149 0.47796 0.48843 0.49621 0.50887 0.52994 0.55037 0.56773 0.57349 0.58908 0.62581 0.63708 0.64948 0.70758 0.71735 0.75944 0.78144 0.85532 0.86164 0.87397 0.88320 0.91105 0.92439 0.93686 0.98390 0.99342 1.01948 1.04041 1.04837 1.05639 1.06386 1.07423 1.08500 1.09557 1.10438 1.11833 1.11910 1.14908 1.15694 1.16630 1.17866 1.18513 1.21038 1.22681 1.25558 1.32499 1.38386 1.43502 1.44892 1.51322 1.67494 1.77620 22.37972 22.45589 22.55329 22.59993 22.61057 22.61512 22.64264 22.67291 22.68648 22.69779 22.70665 41.53554 41.53642 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 -0.282922 -0.253864 -0.019811 -0.017145 -0.141723 -0.488365 -0.507697 -0.438408 -0.410997 -0.704189 -0.718349 0.281163 -0.761229 0.228702 0.207360 0.273059 0.212443 0.211433 0.224524 0.211155 0.238080 0.194886 0.220696 0.197930 0.222647 0.211693 0.215814 0.208416 0.233805 0.215579 0.244864 0.245672 0.244781 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 -0.282922 -0.253864 0.208891 0.190215 0.131336 -0.064490 -0.072018 -0.005442 0.007628 -0.054036 -0.060549 0.281163 -0.025912 0.00000 -1.75865035e-01 -5.66366353e-01 5.17826117e-01 1.31737894e+02 -3.11701779e-01 1.26035294e+02 -3.11482480e+00 -3.12370020e+00 1.07069050e+02 -10.3739 -0.0005 -0.0002 0.0003 8.9680 10.6177 32.7543 36.1182 43.6718 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 31.3026 35.9564 43.5886 70.5854 85.8045 116.6812 117.4790 149.7988 182.4808 209.9926 218.4746 233.8646 245.5290 303.6402 343.5417 390.1466 393.5998 473.9306 533.2466 553.3653 570.2280 610.1753 634.6937 766.8652 777.1772 813.9912 842.7599 866.1010 882.1253 907.7001 935.3425 953.4074 966.0163 979.3204 996.1530 1025.2281 1032.1413 1040.5040 1044.8889 1072.2189 1084.5505 1119.3115 1143.1894 1155.9810 1181.5145 1191.7384 1210.3887 1242.1328 1247.7499 1255.0957 1271.1929 1278.3977 1296.1888 1307.0633 1322.6461 1333.0488 1334.3628 1346.7529 1348.5579 1381.0118 1386.6472 1388.3710 1453.1134 1455.7492 1463.0922 1467.5667 1471.7637 1475.3865 1476.4474 1480.6986 1484.9095 1485.1525 1637.9133 2943.6638 2963.4278 2973.1627 2973.7285 2980.8228 2981.3577 2992.9982 2998.1536 3006.0004 3029.0498 3038.9320 3046.4606 3055.1082 3066.0727 3069.4422 3070.6816 3072.5385 3075.1716 3094.1015 3141.1116 3.0936 1.1486 6.3712 2.4798 2.2466 3.1475 2.1786 2.2991 1.5368 3.5113 1.7610 1.6380 1.4868 3.5445 2.8116 2.6273 3.1347 2.7275 2.8388 2.3653 3.1704 4.9733 2.8528 1.2493 1.3115 2.3552 2.8283 2.0390 2.0945 3.7258 1.6856 1.7108 2.1567 2.0222 1.8420 1.3108 2.4090 1.6770 2.1757 1.9659 1.8117 2.0721 2.2749 2.2603 1.7888 1.4774 3.4614 1.3390 1.2957 1.2735 1.2474 1.2416 1.2505 1.3024 1.3590 1.3966 1.4048 1.4980 1.6712 1.2544 1.2166 1.2122 1.0662 1.0477 1.0773 1.0691 1.0737 1.0548 1.0465 1.0857 1.0565 1.0609 9.0218 1.0820 1.0632 1.0359 1.0360 1.0641 1.0635 1.0624 1.0832 1.0366 1.0986 1.0976 1.0881 1.0983 1.1027 1.1003 1.0998 1.0991 1.1003 1.0974 1.1009 0.0018 0.0009 0.0071 0.0073 0.0097 0.0252 0.0177 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