Gaussian 09 GINC-KIMIK2027 CBGUSER 000103872 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,13,14,7,12,9,11,6,5,10,8,4,3,1,2/E:(2,3)/CRV:8.3,10.3,11.3,13.1/rA:37OOO1CCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;;s6;s2s9;s9;s10;s10;s12;s5;s5;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25437.inp" -scrdir="/scratch/" chk=000103872.chk nprocshared=4 mem=7GB #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 000103872 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 28 8 11 8 5 6 7 8 16 17 10 18 19 20 21 11 12 22 23 13 14 24 25 15 26 27 29 30 31 32 33 34 35 36 37 1.4264 0.9725 1.3636 1.4309 1.2244 1.5388 1.5186 1.5372 1.513 1.0979 1.0975 1.3485 1.0911 1.0957 1.0965 1.0962 1.5221 1.5261 1.0968 1.096 1.502 1.5078 1.0959 1.0963 1.5203 1.0961 1.0949 1.0946 1.0947 1.0947 1.0946 1.0932 1.0964 1.0946 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 8 1 1 1 5 5 6 4 4 4 8 8 16 4 4 10 4 4 4 19 19 20 2 2 3 11 11 11 12 12 22 6 6 13 2 2 2 9 9 24 9 9 9 15 15 26 10 10 10 29 29 30 10 10 10 32 32 33 12 12 12 35 35 36 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 28 11 5 6 7 6 7 7 8 16 17 16 17 17 10 18 18 19 20 21 20 21 21 3 5 5 12 22 23 22 23 23 13 14 14 9 24 25 24 25 25 15 26 27 26 27 27 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.247 115.4695 109.46 111.7876 106.0559 111.4521 109.2977 108.6159 112.879 110.584 111.8354 106.3582 108.6958 106.1234 131.0011 113.7443 115.1886 111.7577 110.8622 111.4203 108.146 108.2392 106.1893 126.1448 110.0936 123.7486 111.6693 109.2866 109.2474 108.8494 110.0525 107.6448 126.1648 119.9078 113.9177 108.8484 109.3292 109.5941 109.523 110.3184 109.2112 111.4953 110.0304 110.2123 109.182 108.4947 107.3182 110.368 110.5945 111.5134 108.8177 107.8265 107.6123 110.4342 113.0193 110.4314 109.825 107.5024 105.3783 111.0098 111.013 110.2348 108.3262 108.0779 108.0728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 11 11 8 8 8 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 16 16 17 17 4 4 18 18 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 6 6 6 14 14 14 6 6 6 13 13 13 9 9 9 26 26 26 27 27 27 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 4 4 4 8 8 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 6 7 3 5 9 24 25 8 16 17 8 16 17 8 16 17 10 18 10 18 10 18 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 13 14 13 14 2 24 25 2 24 25 2 24 25 15 26 27 15 26 27 15 26 27 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -55.3098 -179.2933 62.4921 -0.0001 178.7222 179.9997 60.3989 -59.271 -63.1527 55.8608 173.8986 61.0274 -179.9591 -61.9213 -178.907 -59.8935 58.1442 -26.6824 156.4648 -149.5398 33.6074 89.9933 -86.8595 179.9597 -59.3125 58.7233 -62.1303 58.5975 176.6332 59.6615 -179.6107 -61.575 -87.1695 91.5896 151.3934 -29.8475 37.5102 -143.7307 -179.9968 -1.1968 -3.1803 175.6197 60.6502 -179.8695 -59.6326 -59.8379 59.6424 179.8792 -177.3759 -57.8956 62.3412 178.2345 56.9397 -61.2153 -61.022 177.6833 59.5282 56.7253 -64.5694 177.2755 -120.3313 119.2 -0.5065 60.8066 -59.6621 -179.3686 86.8745 -36.5978 -154.3566 -94.1853 142.3425 24.5837 -60.4523 60.101 179.8221 61.3348 -178.1119 -58.3908 177.9954 -61.4513 58.2698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8414 LenP2D= 27210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.73D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00130 0.00177 0.00264 0.00301 0.00418 0.00461 0.00527 0.00574 0.00683 0.01359 0.01626 0.01852 0.02451 0.03418 0.03545 0.03659 0.04097 0.04668 0.04861 0.04917 0.05276 0.05403 0.05449 0.05490 0.05561 0.05601 0.05650 0.05698 0.06453 0.07022 0.07205 0.07297 0.07606 0.07778 0.08363 0.08566 0.09056 0.11284 0.12216 0.12429 0.13167 0.13673 0.15138 0.15584 0.15837 0.15912 0.16002 0.16006 0.16012 0.16023 0.16082 0.16122 0.16192 0.16347 0.16598 0.17509 0.18228 0.21039 0.21411 0.21994 0.22359 0.22769 0.23876 0.24094 0.25283 0.27271 0.27673 0.28559 0.29341 0.29988 0.30126 0.30395 0.30812 0.31673 0.32177 0.33589 0.33869 0.33934 0.34002 0.34057 0.34064 0.34101 0.34120 0.34134 0.34148 0.34180 0.34200 0.34224 0.34256 0.34279 0.34291 0.34301 0.34353 0.34457 0.34644 0.34986 0.36096 0.38991 0.40863 0.46694 0.51594 0.53411 0.57575 0.87784 RFO step: Lambda=-3.30464240D-08. 1 2 3 0.00179271 0.00000183 0.00000000 0.00000131 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.79950 1.88926 2.62025 2.83763 2.38247 2.95338 2.89973 2.91609 2.86957 2.09258 2.08523 2.57814 2.08257 2.08698 2.08795 2.08300 2.88747 2.92090 2.09291 2.09673 2.87451 2.87043 2.08816 2.08946 2.91653 2.09625 2.09055 2.09444 2.09433 2.08640 2.09425 2.07815 2.09570 2.09117 2.09074 2.08844 1.85769 2.03260 1.89093 1.97545 1.82866 1.91152 1.90671 1.94774 1.96453 1.88008 1.94841 1.88089 1.90647 1.88016 2.23523 1.99952 2.04797 1.93728 1.92254 1.91278 1.90827 1.89108 1.89103 2.13912 1.95176 2.19225 1.98656 1.90559 1.87715 1.91619 1.91193 1.86199 2.10075 2.17724 2.00520 1.87003 1.88397 1.88404 1.96669 1.96336 1.89240 1.96193 1.90546 1.90122 1.91393 1.91787 1.86060 1.93298 1.93399 1.95874 1.85857 1.88701 1.88889 1.92434 1.95349 1.92324 1.89224 1.85687 1.91090 1.94108 1.93726 1.94297 1.87880 1.88068 1.88023 0.98904 -1.13445 3.02279 0.02514 -3.10544 3.12934 1.00688 -1.03532 -1.07426 0.99678 3.05754 1.08805 -3.12410 -1.06334 -3.05693 -0.98590 1.07486 -0.74199 2.43387 -2.85388 0.32198 1.31574 -1.79158 -3.12097 -1.00490 1.07406 -1.09813 1.01794 3.09690 1.01823 3.13430 -1.06993 -2.56601 0.58700 1.64661 -1.48357 -0.39139 2.76161 -3.12191 0.01850 -0.01541 3.12500 1.12514 -3.08844 -0.94263 -1.02259 1.04702 -3.09035 -3.03661 -0.96701 1.17881 3.13140 1.00353 -1.02190 -1.00986 -3.13773 1.12003 1.02940 -1.09847 -3.12390 -2.06905 2.15554 0.04169 1.07362 -0.98498 -3.09883 2.24904 0.14122 -1.98960 -0.89367 -3.00150 1.15087 -1.04602 1.04529 3.13965 1.07703 -3.11485 -1.02049 3.11675 -1.07513 1.01923 0.00000 0.00002 -0.00005 -0.00002 0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00005 -0.00029 -0.00015 0.00020 0.00008 -0.00004 -0.00008 -0.00011 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-0.00038 -0.00037 -0.00036 -0.00033 -0.00031 -0.00031 0.00130 0.00136 0.00129 0.00134 0.00124 0.00130 0.00015 -0.00030 0.00019 -0.00026 0.00029 0.00056 0.00029 0.00022 0.00049 0.00022 0.00028 0.00055 0.00029 0.00022 0.00034 0.00018 0.00028 0.00040 0.00025 0.00030 0.00042 0.00026 -0.00298 -0.00293 -0.00290 -0.00257 -0.00252 -0.00249 -0.00036 -0.00032 -0.00013 -0.00079 -0.00075 -0.00056 0.00095 0.00097 0.00100 0.00086 0.00088 0.00091 0.00090 0.00091 0.00095 -0.00006 0.00002 0.00000 -0.00001 -0.00003 0.00006 0.00000 0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00009 0.00002 -0.00003 0.00016 0.00002 -0.00012 0.00005 -0.00007 -0.00006 -0.00015 -0.00003 0.00011 0.00005 0.00010 0.00003 -0.00004 0.00001 0.00009 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 0.00002 0.00002 -0.00006 0.00000 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-0.00072 -0.00067 0.00066 0.00066 0.00071 0.00071 0.00073 0.00073 -0.00049 -0.00045 -0.00048 -0.00047 -0.00043 -0.00046 -0.00057 -0.00053 -0.00057 0.00264 0.00253 0.00278 0.00267 0.00253 0.00242 0.00035 -0.00021 0.00035 -0.00021 -0.00007 0.00018 0.00009 -0.00009 0.00016 0.00006 -0.00006 0.00019 0.00010 -0.00001 0.00006 -0.00003 0.00000 0.00008 -0.00002 0.00002 0.00009 0.00000 -0.00386 -0.00382 -0.00369 -0.00335 -0.00330 -0.00318 -0.00037 -0.00049 -0.00024 -0.00091 -0.00103 -0.00078 0.00113 0.00116 0.00118 0.00110 0.00113 0.00115 0.00110 0.00113 0.00115 2.79951 1.88933 2.61995 2.83747 2.38264 2.95352 2.89969 2.91605 2.86950 2.09257 2.08523 2.57813 2.08257 2.08698 2.08794 2.08301 2.88743 2.92089 2.09292 2.09672 2.87457 2.87037 2.08815 2.08949 2.91653 2.09624 2.09056 2.09441 2.09436 2.08640 2.09419 2.07820 2.09573 2.09118 2.09074 2.08844 1.85771 2.03266 1.89091 1.97551 1.82870 1.91142 1.90676 1.94773 1.96433 1.88000 1.94838 1.88102 1.90658 1.88026 2.23532 1.99948 2.04791 1.93731 1.92255 1.91272 1.90828 1.89109 1.89102 2.13912 1.95203 2.19198 1.98657 1.90559 1.87711 1.91621 1.91196 1.86198 2.10068 2.17738 2.00512 1.87009 1.88410 1.88392 1.96679 1.96329 1.89231 1.96194 1.90547 1.90126 1.91386 1.91783 1.86065 1.93305 1.93386 1.95878 1.85856 1.88709 1.88884 1.92447 1.95351 1.92318 1.89225 1.85694 1.91073 1.94103 1.93733 1.94293 1.87882 1.88069 1.88024 0.98854 -1.13485 3.02236 0.02508 -3.10560 3.12677 1.00409 -1.03801 -1.07491 0.99611 3.05692 1.08740 -3.12476 -1.06396 -3.05764 -0.98662 1.07419 -0.74133 2.43453 -2.85317 0.32269 1.31647 -1.79085 -3.12145 -1.00534 1.07358 -1.09859 1.01752 3.09644 1.01766 3.13377 -1.07050 -2.56337 0.58953 1.64939 -1.48090 -0.38887 2.76403 -3.12156 0.01828 -0.01505 3.12479 1.12507 -3.08826 -0.94254 -1.02268 1.04717 -3.09029 -3.03668 -0.96682 1.17890 3.13138 1.00359 -1.02193 -1.00986 -3.13765 1.12001 1.02941 -1.09838 -3.12390 -2.07290 2.15172 0.03800 1.07027 -0.98829 -3.10201 2.24867 0.14073 -1.98984 -0.89458 -3.00252 1.15009 -1.04489 1.04645 3.14084 1.07813 -3.11372 -1.01933 3.11785 -1.07400 1.02039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.007580 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.955533e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 28 8 11 8 5 6 7 8 16 17 10 18 19 20 21 11 12 22 23 13 14 24 25 15 26 27 29 30 31 32 33 34 35 36 37 1.4814 0.9998 1.3866 1.5016 1.2607 1.5629 1.5345 1.5431 1.5185 1.1073 1.1035 1.3643 1.102 1.1044 1.1049 1.1023 1.528 1.5457 1.1075 1.1095 1.5211 1.519 1.105 1.1057 1.5434 1.1093 1.1063 1.1083 1.1083 1.1041 1.1082 1.0997 1.109 1.1066 1.1064 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 8 1 1 1 5 5 6 4 4 4 8 8 16 4 4 10 4 4 4 19 19 20 2 2 3 11 11 11 12 12 22 6 6 13 2 2 2 9 9 24 9 9 9 15 15 26 10 10 10 29 29 30 10 10 10 32 32 33 12 12 12 35 35 36 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 28 11 5 6 7 6 7 7 8 16 17 16 17 17 10 18 18 19 20 21 20 21 21 3 5 5 12 22 23 22 23 23 13 14 14 9 24 25 24 25 25 15 26 27 26 27 27 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 106.4378 116.4593 108.3423 113.1849 104.7748 109.522 109.2467 111.5974 112.5595 107.7209 111.6357 107.7669 109.2329 107.7254 128.0692 114.5638 117.3399 110.9979 110.1532 109.594 109.336 108.3511 108.348 122.5623 111.8278 125.6066 113.8216 109.1824 107.553 109.7898 109.5458 106.6841 120.3641 124.7464 114.8895 107.145 107.9436 107.9477 112.6832 112.492 108.4266 112.4102 109.1748 108.9319 109.6602 109.8857 106.6047 110.7518 110.8095 112.2276 106.488 108.1179 108.2253 110.2564 111.9268 110.1933 108.4175 106.3909 109.4867 111.2157 110.9971 111.3241 107.6475 107.7553 107.7292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 11 11 8 8 8 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 16 16 17 17 4 4 18 18 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 6 6 6 14 14 14 6 6 6 13 13 13 9 9 9 26 26 26 27 27 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 4 4 4 8 8 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 6 7 3 5 9 24 25 8 16 17 8 16 17 8 16 17 10 18 10 18 10 18 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 13 14 13 14 2 24 25 2 24 25 2 24 25 15 26 27 15 26 27 15 26 27 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37 35 36 56.6678 -64.9991 173.1932 1.4406 -177.9285 179.2979 57.69 -59.3194 -61.5506 57.1111 175.1839 62.3407 -178.9977 -60.9249 -175.1495 -56.4878 61.585 -42.513 139.4505 -163.5152 18.4483 75.3865 -102.65 -178.8182 -57.5763 61.539 -62.918 58.3239 177.4392 58.3404 179.5823 -61.3023 -147.0215 33.6325 94.3437 -85.0023 -22.4252 158.2288 -178.8725 1.0597 -0.8828 179.0494 64.4657 -176.9548 -54.0086 -58.5899 59.9896 -177.0642 -173.9852 -55.4056 67.5406 179.4159 57.498 -58.5504 -57.8608 -179.7787 64.1729 58.98 -62.9378 -178.9862 -118.5476 123.5031 2.3886 61.5138 -56.4355 -177.55 128.8607 8.0914 -113.9955 -51.2037 -171.9731 65.9401 -59.9323 59.8905 179.8888 61.7093 -178.4678 -58.4695 178.5767 -61.6005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,13,14,7,12,9,11,6,5,10,8,4,3,1,2/E:(2,3)/CRV:8.3,10.3,11.3,13.1/rA:37OOO1CCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;;s6;s2s9;s9;s10;s10;s12;s5;s5;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.888695 0.000000 3.219903 2.308342 0.000000 1.426384 3.182140 3.304434 0.000000 2.421776 2.359328 2.418044 1.538812 0.000000 2.438954 3.039038 3.959229 1.518551 2.526491 0.000000 2.368602 4.496020 4.638149 1.537165 2.508833 2.481768 0.000000 2.971590 1.363642 1.224440 2.543145 1.513026 3.037677 3.877577 0.000000 6.025113 2.402356 4.215026 5.377181 4.745784 4.732961 6.675999 3.665028 0.000000 2.996996 3.977063 4.825642 2.609893 3.794386 1.348525 3.395975 4.079928 5.233913 0.000000 4.895299 1.430869 2.718114 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2.168192 7.442496 8.835863 2.766462 1.108227 10.331574 6.058806 5.997426 4.192690 5.263412 5.407513 4.045776 9.341282 9.429418 7.699278 6.901298 8.449648 8.332808 3.771297 2.605294 3.058178 3.804420 0.000000 2.276044 6.085094 4.532737 2.755828 4.261213 2.713272 3.090037 4.802544 8.361968 2.182697 7.023707 8.553733 3.512322 1.099711 10.040199 4.708157 4.943171 3.803424 3.919885 3.724543 2.478829 8.734254 9.130629 7.198812 6.740102 8.391351 7.940566 2.773720 3.814096 3.853751 4.357601 1.790983 0.000000 3.908124 7.136332 5.896005 3.857319 5.380401 3.235415 3.873136 6.012854 9.317228 2.167968 8.102965 9.230971 2.877132 1.108995 10.656218 5.990550 5.778867 4.131426 4.325911 4.732853 3.041788 9.763534 10.119133 8.464425 7.711874 8.963385 8.542045 4.399358 3.297989 2.685052 3.862550 1.775293 1.803580 0.000000 9.298771 5.033162 6.927840 8.513583 7.284149 8.260702 9.578409 6.363954 2.836453 9.238487 4.261663 2.200593 9.218716 10.602875 1.106598 7.790984 6.840851 7.343338 9.322640 9.925267 10.482444 3.161223 2.621177 4.949085 4.505258 2.550010 3.110469 8.775434 9.442182 10.112805 8.337339 10.925139 10.721389 11.390531 0.000000 8.819463 4.554796 6.764458 7.902915 6.551882 7.851020 8.752638 5.933156 2.832681 8.983739 4.263675 2.197660 9.144325 10.341756 1.106375 6.929894 5.948896 6.940803 8.388726 8.998752 9.735001 2.611685 3.170480 4.969647 4.825804 3.108913 2.547794 8.453588 9.560486 9.977118 8.277312 10.832813 10.368918 11.058236 1.786323 0.000000 9.120397 5.069867 7.119755 8.103113 6.977122 7.710346 8.996749 6.353666 3.530954 8.671183 4.767629 2.200868 8.535793 10.125220 1.105155 7.592217 6.313769 6.686117 8.560357 9.445155 9.871685 3.815894 3.819938 5.686865 4.954165 2.530119 2.531633 8.748402 8.906799 9.303008 7.557915 10.551127 10.341504 10.779425 1.786566 1.786088 0.000000 0.9044361 0.2414593 0.2199556 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= 193 193 193 193 193 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8047 LenP2D= 25643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.87D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.753507486602 -694.800008145637 -0.046500659035 -695.074897943470 -0.274889797832 -693.965158455206 1.109739488264 -695.082755280919 -1.117596825714 -695.206904234949 -0.124148954030 -695.209098148408 -0.002193913460 -695.209431746971 -0.000333598562 -695.209478096942 -0.000046349971 -695.209482260982 -0.000004164040 -695.209417350154 0.000064910829 -695.209417437653 -0.000000087499 -695.209417645388 -0.000000207735 -695.209417784423 -0.000000139035 -695.209417815757 -0.000000031335 -695.209417817186 -0.000000001429 -695.209417817303 -0.000000000117 -695.209417817332 -0.000000000029 -695.209417817 18 6.926744650230e+02 -3.791709766834e+03 1.319210928969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99730764e-01 3.01270159e-01 -8.64258106e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003496870 0.009878177 0.032978035 -0.000842085 0.007451449 -0.016622943 0.005218569 -0.023561222 0.034325873 -0.004269274 0.013805977 -0.020580310 0.009659667 -0.010064500 -0.007221609 0.016055308 -0.000529854 -0.010288856 -0.003161414 0.000729145 -0.012109689 -0.026870416 0.013619872 -0.029144359 -0.010166470 0.001737277 -0.002535698 -0.022000895 -0.001682336 0.011542565 0.030306563 -0.002348598 0.012981097 0.003708192 0.002388239 -0.002002754 0.005371263 -0.008479580 -0.011297276 -0.004726652 0.011233757 0.004387260 0.001330522 0.005344674 -0.000097370 -0.006979882 -0.002174713 0.001692296 0.001072992 0.005482156 -0.003897959 0.005305869 -0.005689621 -0.003929491 0.000942468 0.001136960 -0.006098982 -0.003358640 -0.008551060 -0.001527681 0.000881137 0.005342962 0.002994740 0.002884255 -0.003552296 -0.005958538 0.005289082 -0.002069299 0.004699639 -0.000917628 -0.007776284 0.003640156 -0.002176982 -0.000374000 0.006650394 -0.003723281 0.001588825 0.007291355 -0.007121077 -0.001571030 -0.001788673 -0.008661342 -0.014055556 0.002636327 0.002210238 0.003426658 0.007181389 -0.003526293 0.007143121 0.000584967 0.006321907 -0.000283779 -0.004410311 -0.002532219 -0.004245790 0.006161471 -0.001465622 -0.007890173 0.001701621 0.001857606 0.008466807 0.002648294 0.007025293 0.000006361 0.003368978 0.002950097 -0.001591446 -0.006734097 0.000612274 0.007708717 -0.001219860 0.034325873 0.009627286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.237316523849 -695.237326298057 -0.000009774209 -695.237325426817 0.000000871240 -695.237326416854 -0.000000990037 -695.237326437863 -0.000000021009 -695.237326440775 -0.000000002912 -695.237326440926 -0.000000000151 -695.237326440919 0.000000000007 -695.237326440946 -0.000000000027 -695.237326441 9 6.917137090037e+02 -3.683888410672e+03 1.265851869186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13235 0.85945 0.94168 0.93165 1.15847 1.23790 1.04199 0.41489 0.47687 0.27668 1.13242 0.85924 0.95335 0.89842 0.99037 1.24398 1.17746 0.15787 0.46156 0.38811 1.13252 0.85918 0.97183 0.86749 1.28374 1.03148 1.06546 0.44916 0.38913 0.22263 1.17452 0.81395 0.74261 0.50311 0.84381 0.84245 0.80243 0.00647 0.02404 0.00707 1.17425 0.81406 0.72512 0.68718 0.88151 0.92621 0.88215 0.10988 0.24305 0.15360 1.17441 0.81401 0.74615 0.52867 0.89145 0.87171 0.83555 0.16984 0.07163 0.23551 1.17425 0.81422 0.72736 0.70265 0.89585 0.93055 0.88414 0.19217 0.23135 0.17228 1.17467 0.81388 0.80829 0.25333 0.82590 0.71124 0.88596 0.03555 0.15920 0.04737 1.17428 0.81422 0.72584 0.61963 0.86871 0.89255 0.90471 0.08609 0.12988 0.15388 1.17450 0.81405 0.75755 0.39173 0.86665 0.87379 0.79226 -0.10441 -0.06854 0.11610 1.17445 0.81413 0.74932 0.62866 0.77991 0.97204 0.82039 0.03839 0.20797 0.09129 1.17430 0.81433 0.72538 0.60165 0.88432 0.86565 0.90436 0.09911 0.12031 0.15164 1.17423 0.81430 0.72580 0.72667 0.91727 0.88306 0.91962 0.22847 0.16326 0.23602 1.17419 0.81429 0.72223 0.73869 0.87157 0.95465 0.90618 0.16727 0.26358 0.21053 1.17426 0.81438 0.72495 0.68623 0.87504 0.91913 0.90665 0.14875 0.23083 0.20514 0.50370 0.23793 0.50764 0.25472 0.51585 0.27468 0.51026 0.28014 0.50953 0.26725 0.51033 0.24525 0.51092 0.27835 0.51013 0.29553 0.51300 0.25109 0.51185 0.26314 0.51372 0.29566 0.51260 0.26622 0.47034 0.16967 0.50734 0.27083 0.50748 0.27605 0.51196 0.26246 0.50787 0.27923 0.50485 0.20011 0.50722 0.28083 0.51073 0.28259 0.51054 0.27768 0.51098 0.26945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.471937 -0.262773 -0.272617 0.239538 -0.597012 -0.338935 -0.724818 0.284603 -0.369803 0.386325 -0.276545 -0.341058 -0.788704 -0.823185 -0.685366 0.258374 0.237647 0.209470 0.209607 0.223221 0.244414 0.210723 0.194331 0.235906 0.225005 0.190619 0.221176 0.359991 0.221831 0.216465 0.225587 0.212900 0.295040 0.211952 0.206674 0.211777 0.219574 0.00000 1.19338478e+00 4.11071366e-01 -4.52401061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0333 1.0448 -1.1499 3.4080 -90.7516 -90.3257 -93.2793 -6.5233 3.7864 2.9155 0.7006 1.1265 -1.8271 -6.5233 3.7864 2.9155 40.8016 -56.8681 1.7738 0.2291 -9.6626 8.4707 -3.0268 -17.6824 3.1005 -10.1147 -5146.1837 -1361.4655 -654.7421 379.3670 281.7028 448.5272 -94.3818 214.6438 -93.7735 -1062.5646 -952.8614 -335.4748 -29.8744 69.4379 159.0886 0 -695.2373264 3.088E-9 1.422E-5 0.5208785,0.8375165,-1.358395,-4.849886,2.8151166,2.167621 C01 [X(C12H22O3)] 1.1933848 0.4110714 -0.4524011 @ -0.000011814 -0.000010737 -0.000023163 -0.000026455 0.000016290 0.000036328 -0.000012845 -0.000012146 0.000042182 -0.000015894 0.000006073 0.000007506 0.000018657 -0.000015563 0.000007618 -0.000014400 0.000006520 -0.000024177 0.000007397 0.000005059 0.000004739 0.000055145 0.000007099 -0.000073108 -0.000008079 0.000002182 0.000011605 -0.000006794 -0.000026196 0.000004128 0.000005801 -0.000014814 -0.000025889 0.000005260 0.000001137 0.000000170 0.000013728 -0.000002468 0.000016095 0.000031997 0.000009968 0.000034712 -0.000011040 0.000001133 0.000009744 -0.000001658 0.000000662 -0.000001537 0.000000349 -0.000001276 -0.000002030 -0.000000688 0.000000984 -0.000003995 -0.000000154 0.000000605 -0.000003073 0.000003119 -0.000000093 -0.000000358 -0.000000219 -0.000000779 0.000000546 0.000000659 -0.000001010 0.000000916 -0.000000710 -0.000000525 0.000002904 -0.000006044 0.000005046 0.000007256 -0.000003183 0.000007218 0.000003852 0.000000339 0.000003920 -0.000001441 0.000001888 -0.000002257 -0.000004452 0.000009261 0.000005605 0.000014623 -0.000014161 0.000005642 -0.000006775 -0.000003082 -0.000000881 -0.000016385 0.000001678 0.000001419 0.000006232 -0.000007220 0.000002996 -0.000010018 -0.000007163 -0.000008054 -0.000012249 -0.000008683 -0.000000954 -0.000010545 -0.000000686 -0.000001726 0.000004672 0.000005442 0.000006610 -0.000003301 0.000000253 0.000003311 0.000006668 192.12659999999994 AuxInfo=1/0/N:15,13,14,7,12,9,11,6,5,10,8,4,3,1,2/E:(2,3)/CRV:8.3,10.3,11.3,13.1/rA:37OOO1CCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;;s6;s2s9;s9;s10;s10;s12;s5;s5;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000103872 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,13,14,7,12,9,11,6,5,10,8,4,3,1,2/E:(2,3)/CRV:8.3,10.3,11.3,13.1/rA:37OOO1CCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;;s6;s2s9;s9;s10;s10;s12;s5;s5;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26970.inp" -scrdir="/scratch/" chk=000103872-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 000103872 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000333 0.000062 0.092076 0.028459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.100779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.0855367029 194 448 194 59 59 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,13,14,7,12,9,11,6,5,10,8,4,3,1,2/E:(2,3)/CRV:8.3,10.3,11.3,13.1/rA:37OOO1CCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;;s6;s2s9;s9;s10;s10;s12;s5;s5;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.344277 0.000000 2.810361 2.322457 0.000000 1.481434 3.713856 2.967287 0.000000 2.468680 2.407116 2.474796 1.562861 0.000000 2.517772 3.976431 3.325937 1.534470 2.529806 0.000000 2.396220 4.898557 4.438865 1.543130 2.532538 2.545389 0.000000 2.980877 1.386574 1.260748 2.563074 1.518510 3.039939 3.899310 0.000000 6.703418 2.437688 4.242307 6.124223 4.829109 6.154482 7.299478 3.728472 0.000000 3.099543 5.182564 4.194739 2.607224 3.841326 1.364293 3.331676 4.208839 7.235361 0.000000 5.349242 1.501611 2.748834 4.960906 3.800988 5.048386 6.276319 2.456183 1.527982 6.081097 0.000000 7.171489 3.007122 4.973105 6.330232 5.159891 6.072125 7.412444 4.298310 1.545676 7.094405 2.575196 0.000000 4.567200 5.863425 5.125901 3.979321 4.981301 2.504634 4.682461 5.140627 7.582649 1.521127 6.576021 7.193104 0.000000 3.069366 6.271354 4.866740 3.176529 4.653997 2.555537 3.591203 5.102891 8.431689 1.518967 7.153480 8.452100 2.562412 0.000000 8.639149 4.405564 6.471086 7.739254 6.505642 7.499909 8.709181 5.751162 2.567094 8.530005 3.943006 1.543358 8.550064 9.922521 0.000000 2.660371 2.932688 2.946993 2.173082 1.107346 3.475040 2.709153 2.135018 5.243837 4.715225 4.264049 5.775191 5.969658 5.297558 7.032491 0.000000 3.440567 2.451786 3.311091 2.220776 1.103456 2.804406 2.809765 2.151142 4.669407 4.163926 3.944171 4.727816 5.102407 5.181024 5.954430 1.785460 0.000000 3.401227 3.483614 3.441674 2.230489 2.588016 1.102049 3.201531 2.912982 5.455122 2.111124 4.534412 5.171049 2.660397 3.527889 6.550157 3.666356 2.498420 0.000000 3.381583 4.989741 5.001616 2.195964 2.806653 2.796935 1.104382 4.242409 7.273099 3.655030 6.436300 7.189846 4.772775 4.190639 8.379710 3.097022 2.632829 3.130253 0.000000 2.613778 5.142443 4.690509 2.185610 2.755770 3.502048 1.104894 4.150779 7.536333 4.332959 6.525453 7.814291 5.738013 4.429523 9.069145 2.465277 3.134575 4.125549 1.802359 0.000000 2.638037 5.812373 5.062683 2.176490 3.494552 2.798132 1.102277 4.721708 8.216748 3.117740 7.121505 8.294184 4.467350 2.979909 9.626964 3.713522 3.829607 3.648743 1.789191 1.789571 0.000000 6.905569 2.653064 4.634375 6.309516 4.865798 6.564507 7.337218 3.965079 1.107523 7.753553 2.161811 2.185153 8.241557 8.906039 2.799111 5.075353 4.646697 5.909852 7.276504 7.433599 8.330103 0.000000 7.489311 3.392844 4.852059 7.040594 5.796596 7.030575 8.286447 4.566741 1.109539 8.028571 2.142056 2.183511 8.306310 9.188817 2.804955 6.182725 5.727603 6.359742 8.318081 8.513845 9.173549 1.778558 0.000000 5.360504 2.120910 2.686342 5.248601 4.097965 5.557406 6.568931 2.702201 2.204087 6.564672 1.105005 3.544872 7.206460 7.461950 4.766314 4.333001 4.459186 5.228055 6.874120 6.673972 7.402383 2.537724 2.484381 0.000000 5.344298 2.121472 2.690706 5.004679 4.127469 4.801610 6.431940 2.714244 2.202255 5.647008 1.105693 2.824390 5.963162 6.740529 4.268442 4.777717 4.329297 4.279062 6.627310 6.828039 7.157123 3.103368 2.561437 1.793317 0.000000 7.230012 3.397694 4.981663 6.433779 5.467025 5.940772 7.618656 4.499642 2.178519 6.797134 2.804333 1.109285 6.705579 8.175539 2.182764 6.221186 5.119261 5.021827 7.437816 8.139053 8.400789 3.096560 2.529470 3.811981 2.600889 0.000000 6.607067 2.643566 4.753857 5.607534 4.452580 5.362523 6.558554 3.871261 2.173132 6.451317 2.807437 1.106269 6.606678 7.838165 2.183412 5.109278 3.857111 4.419121 6.236909 6.987591 7.454861 2.535211 3.091201 3.837753 3.121555 1.776432 0.000000 0.999754 3.910966 1.999973 2.008075 2.578196 2.715776 3.262456 2.530501 6.133960 3.286510 4.694666 6.705308 4.604404 3.407827 8.207708 2.876601 3.616845 3.445565 4.145017 3.500892 3.573802 6.425543 6.824986 4.631195 4.606187 6.698853 6.274830 0.000000 4.944667 6.245683 5.252908 4.626789 5.596718 3.225527 5.499507 5.505457 7.813431 2.176449 6.742963 7.499457 1.108330 2.851127 8.882961 6.573604 5.846115 3.419995 5.724109 6.499861 5.254663 8.567346 8.417894 7.306506 5.993173 6.893666 7.056902 4.806654 0.000000 5.256805 6.831620 6.150784 4.641341 5.761791 3.254017 5.036562 6.104771 8.578864 2.177134 7.621284 8.103209 1.108273 2.813722 9.401125 6.704342 5.806885 3.459601 5.030430 6.117706 4.642507 9.204904 9.334107 8.270626 7.039043 7.628911 7.452404 5.443168 1.775923 0.000000 4.994348 5.414490 5.096069 4.164633 4.862714 2.633396 4.935071 4.937515 6.927198 2.191672 6.088664 6.366926 1.104076 3.521856 7.650849 5.927679 4.788503 2.311677 4.838587 5.994728 4.933318 7.612083 7.660473 6.849560 5.476245 5.851508 5.769676 4.965656 1.791212 1.792383 0.000000 3.673037 6.752480 5.127046 4.017987 5.397826 3.314183 4.624895 5.587755 8.773606 2.168192 7.442496 8.835863 2.766462 1.108227 10.331573 6.058805 5.997426 4.192690 5.263412 5.407512 4.045776 9.341282 9.429418 7.699277 6.901297 8.449647 8.332808 3.771297 2.605294 3.058178 3.804420 0.000000 2.276044 6.085094 4.532738 2.755828 4.261213 2.713272 3.090037 4.802545 8.361969 2.182697 7.023708 8.553734 3.512322 1.099711 10.040199 4.708158 4.943172 3.803424 3.919885 3.724543 2.478829 8.734255 9.130630 7.198813 6.740102 8.391351 7.940567 2.773721 3.814095 3.853751 4.357601 1.790982 0.000000 3.908124 7.136332 5.896005 3.857319 5.380400 3.235414 3.873136 6.012853 9.317228 2.167968 8.102965 9.230971 2.877132 1.108994 10.656218 5.990550 5.778867 4.131426 4.325911 4.732853 3.041788 9.763535 10.119133 8.464425 7.711874 8.963384 8.542045 4.399359 3.297989 2.685051 3.862550 1.775294 1.803580 0.000000 9.298771 5.033161 6.927840 8.513584 7.284149 8.260702 9.578408 6.363954 2.836453 9.238486 4.261663 2.200593 9.218715 10.602875 1.106599 7.790984 6.840851 7.343338 9.322640 9.925267 10.482443 3.161223 2.621178 4.949085 4.505258 2.550010 3.110468 8.775434 9.442182 10.112805 8.337339 10.925138 10.721390 11.390531 0.000000 8.819464 4.554796 6.764458 7.902916 6.551882 7.851021 8.752638 5.933156 2.832681 8.983739 4.263675 2.197660 9.144325 10.341756 1.106375 6.929894 5.948895 6.940803 8.388726 8.998752 9.735000 2.611684 3.170480 4.969647 4.825804 3.108914 2.547794 8.453588 9.560486 9.977118 8.277313 10.832813 10.368919 11.058236 1.786324 0.000000 9.120396 5.069867 7.119754 8.103113 6.977122 7.710346 8.996748 6.353665 3.530954 8.671182 4.767628 2.200868 8.535792 10.125219 1.105154 7.592216 6.313769 6.686117 8.560357 9.445155 9.871685 3.815893 3.819938 5.686864 4.954164 2.530118 2.531633 8.748402 8.906798 9.303008 7.557915 10.551126 10.341504 10.779425 1.786566 1.786088 0.000000 C12H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,13,14,7,12,9,11,6,5,10,8,4,3,1,2/E:(2,3)/CRV:8.3,10.3,11.3,13.1/rA:37OOO1CCC3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;;s6;s2s9;s9;s10;s10;s12;s5;s5;s6;s7;s7;s7;s9;s9;s11;s11;s12;s12;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9044362 0.2414593 0.2199556 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= 9045 NPrTT= 44932 LenC2= 8047 LenP2D= 25643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.87D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.808201021507 -694.825157486463 -0.016956464955 -695.081845012469 -0.256687526006 -693.995643816407 1.086201196063 -695.126374445716 -1.130730629309 -695.234679270418 -0.108304824703 -695.236525554607 -0.001846284188 -695.237115782561 -0.000590227954 -695.237158377266 -0.000042594705 -695.237161340960 -0.000002963694 -695.237242764765 -0.000081423805 -695.237242800013 -0.000000035248 -695.237242907562 -0.000000107548 -695.237242953886 -0.000000046325 -695.237242972056 -0.000000018170 -695.237242973510 -0.000000001454 -695.237242973570 -0.000000000060 -695.237242973584 -0.000000000015 -695.237242974 18 6.917141998049e+02 -3.683889206859e+03 1.265852227377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616189. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 1.72D+02 5.01D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 4.63D+01 1.48D+00. 111 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 6.29D-02 2.01D-02. 111 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.23D-05 2.65D-04. 48 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 7.14D-10 2.23D-06. 3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 3.65D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.83D-15 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.166 4.054 133.275 -5.954 -5.756 122.999 248.298 12.176 208.982 -25.800 -10.691 219.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2015.300S 2017-07-29T06:58:00.000+02:00 -18.81292 -18.76928 -18.73490 -10.03629 -9.96191 -9.95902 -9.91415 -9.90632 -9.90540 -9.89654 -9.88630 -9.88449 -9.88411 -9.87904 -9.87222 -1.01503 -0.93735 -0.90633 -0.73945 -0.72985 -0.70987 -0.67407 -0.64565 -0.61302 -0.60928 -0.58390 -0.53923 -0.51973 -0.50573 -0.47463 -0.45224 -0.43692 -0.42096 -0.41865 -0.40955 -0.40090 -0.38649 -0.38478 -0.37713 -0.37308 -0.35633 -0.34816 -0.34093 -0.33533 -0.33167 -0.32877 -0.32747 -0.31763 -0.31270 -0.30331 -0.30220 -0.29235 -0.29200 -0.28692 -0.26646 -0.26329 -0.23173 -0.20989 -0.19407 -0.05417 -0.01202 0.04608 0.07321 0.08067 0.08908 0.10225 0.10616 0.11541 0.11873 0.12341 0.12768 0.13119 0.13798 0.13921 0.14441 0.14782 0.15710 0.15965 0.16102 0.16902 0.17286 0.17544 0.18743 0.19242 0.19454 0.19857 0.20005 0.20872 0.21313 0.21860 0.22054 0.22598 0.22810 0.23115 0.24486 0.25086 0.25970 0.26905 0.27684 0.27940 0.28510 0.29350 0.30131 0.30332 0.31647 0.32317 0.32897 0.34636 0.35299 0.35713 0.36526 0.36780 0.38498 0.39286 0.40125 0.40831 0.41933 0.42594 0.44483 0.44791 0.45160 0.45894 0.46934 0.48826 0.50657 0.51811 0.52970 0.53914 0.57327 0.58829 0.60867 0.62414 0.65930 0.69369 0.72453 0.74011 0.79251 0.79794 0.81229 0.84570 0.86036 0.86839 0.87389 0.89623 0.91551 0.92935 0.94845 0.95453 0.97223 0.97983 0.99132 1.01566 1.03377 1.04281 1.05188 1.06664 1.08071 1.08322 1.09098 1.10384 1.11039 1.11498 1.12799 1.13976 1.17098 1.18174 1.18634 1.20192 1.23808 1.24341 1.24945 1.28942 1.33663 1.37587 1.39882 1.42289 1.67645 1.72694 1.75358 22.37635 22.44529 22.47459 22.56656 22.57602 22.61613 22.62987 22.65191 22.65714 22.66234 22.66399 22.76746 41.50451 41.54990 41.56145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.471963 -0.262752 -0.272633 0.239716 -0.597086 -0.338752 -0.724813 0.284607 -0.369744 0.386179 -0.276519 -0.340909 -0.788623 -0.823186 -0.685364 0.258373 0.237631 0.209345 0.209580 0.223201 0.244392 0.210698 0.194297 0.235901 0.225013 0.190566 0.221118 0.359970 0.221819 0.216462 0.225566 0.212902 0.295041 0.211961 0.206665 0.211774 0.219566 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.111992 -0.262752 -0.272633 0.239716 -0.101082 -0.129407 -0.047640 0.284607 0.035251 0.386179 0.184395 0.070774 -0.124775 -0.103282 -0.047359 0.00000 -1.10782059e+00 6.14542623e-01 4.39814558e-01 1.73165814e+02 4.05411036e+00 1.33274938e+02 -5.95418203e+00 -5.75608110e+00 1.22999403e+02 -12.3601 -3.8399 0.0001 0.0004 0.0007 8.6261 14.0292 29.7808 46.7469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4706 29.4146 46.6474 58.6896 64.2299 84.1260 118.6067 143.8510 163.4066 167.0470 186.9224 205.7970 214.3141 219.9588 228.3592 253.4088 259.3901 310.8147 322.2828 328.4933 350.1914 396.8323 416.9049 451.7552 485.1815 522.4510 542.2906 602.6535 620.3679 714.9113 737.1169 773.1987 796.6039 823.4661 825.0357 832.8509 890.6601 898.6491 902.3336 946.6118 950.7600 954.9229 973.2177 992.1899 1030.0319 1060.4037 1069.9339 1071.5640 1087.7352 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