Gaussian 09 GINC-KIMIK2021 CBGUSER 000239640 EM64L-G09RevD.01 4-Feb-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 196.11529999999993 0 1 AuxInfo=1/0/N:12,13,15,6,5,8,10,11,14,7,9,4,2,3,1/E:(1,2)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1s3s8;s2;s10;s11;s11;s3s4;s14;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28636.inp" -scrdir="/scratch/" chk=000239640.chk nprocshared=4 mem=7GB #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 000239640 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 16 16 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 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 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 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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 7 9 7 10 9 14 14 6 7 16 17 8 18 19 20 9 21 22 23 11 24 25 12 13 26 27 28 29 30 31 32 15 33 34 35 1.4669 1.398 1.4138 1.4611 1.4773 1.3761 1.208 1.53 1.5271 1.1112 1.1061 1.5323 1.1063 1.1096 1.105 1.5262 1.1079 1.1094 1.1119 1.5388 1.1042 1.1 1.5313 1.5314 1.122 1.095 1.0945 1.0976 1.0961 1.096 1.0953 1.4892 1.1011 1.1017 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 9 6 6 6 7 7 16 5 5 5 8 8 18 1 1 1 2 2 5 6 6 6 9 9 21 1 1 1 3 3 8 2 2 2 11 11 24 10 10 10 12 12 13 11 11 11 27 27 28 11 11 11 30 30 31 3 3 4 14 14 14 33 33 34 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 10 14 7 16 17 16 17 17 8 18 19 18 19 19 2 5 20 5 20 20 9 21 22 21 22 22 3 8 23 8 23 23 11 24 25 24 25 25 12 13 26 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 15 15 33 34 35 34 35 35 117.8582 115.1014 119.3041 110.2143 110.8306 111.2885 109.0 109.8767 105.5119 110.5689 110.1147 110.125 110.1607 109.4374 106.3455 103.4056 112.2141 106.2333 105.4382 112.6978 116.2121 111.4927 110.2245 110.2345 109.6694 108.5654 106.5158 105.5022 115.2262 104.4021 104.9387 109.8785 116.405 103.4204 107.5114 109.1985 112.8426 113.4041 110.0534 110.9348 109.6598 107.3092 111.3384 108.4108 109.0768 111.2957 112.1009 110.4935 107.478 107.5749 107.7004 110.9466 111.6219 111.9512 107.2225 107.1735 107.6821 121.7789 109.3191 128.8841 112.4253 110.5059 110.8118 107.6778 108.1203 107.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 10 10 10 7 7 7 14 14 14 9 9 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 21 21 21 22 22 22 2 2 2 24 24 24 25 25 25 10 10 10 13 13 13 26 26 26 10 10 10 12 12 12 26 26 26 3 3 3 4 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 9 9 9 7 7 7 10 10 10 9 9 9 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 2 5 20 3 8 23 1 5 20 11 24 25 1 8 23 4 15 8 18 19 8 18 19 8 18 19 1 2 20 1 2 20 1 2 20 9 21 22 9 21 22 9 21 22 1 3 23 1 3 23 1 3 23 12 13 26 12 13 26 12 13 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 -161.316 -48.1793 79.8324 -70.1663 45.0725 174.0141 -61.6031 -179.5742 52.6766 -175.3665 65.0442 -54.3357 -97.994 139.8818 14.0153 -7.0674 174.3398 -55.696 -177.6654 65.3722 65.0541 -56.9153 -173.8776 -177.8584 60.1721 -56.7902 52.4342 164.3092 -70.0881 -69.407 42.468 168.0707 175.4264 -72.6986 52.9041 51.9547 173.9995 -68.6981 173.8971 -64.0581 53.2443 -69.5207 52.5241 169.8265 -46.3147 69.247 -169.059 -168.6794 -53.1176 68.5764 75.311 -169.1273 -47.4333 79.2943 -157.3124 -38.9617 -164.8454 -41.4521 76.8986 -38.8476 84.5457 -157.1036 -174.2478 65.3411 -54.7977 63.3287 -57.0825 -177.2212 -56.6616 -177.0728 62.7885 -179.7679 60.71 -60.0881 -56.6123 -176.1344 63.0675 62.9833 -56.5388 -177.3369 6.1185 -114.2179 127.2367 -172.3447 67.3189 -51.2266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7709 LenP2D= 25001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.42D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00207 0.00265 0.00345 0.00359 0.00556 0.00596 0.00654 0.00953 0.01457 0.01980 0.02647 0.02826 0.03557 0.04098 0.04469 0.04567 0.04743 0.04868 0.04948 0.05033 0.05254 0.05407 0.05440 0.05537 0.05566 0.05571 0.05628 0.05725 0.05933 0.06505 0.06790 0.07271 0.07874 0.07959 0.08080 0.08164 0.08763 0.09417 0.09726 0.11485 0.11807 0.13642 0.14325 0.15175 0.15706 0.15846 0.15926 0.16002 0.16032 0.16095 0.16170 0.16404 0.16605 0.16720 0.17375 0.17464 0.20082 0.20582 0.22105 0.22576 0.23733 0.25451 0.26690 0.26872 0.28338 0.28888 0.29114 0.29614 0.29735 0.29962 0.31150 0.31653 0.32422 0.32498 0.32650 0.32684 0.32816 0.32927 0.33005 0.33029 0.33191 0.33396 0.33528 0.33642 0.33747 0.34010 0.34109 0.34172 0.34184 0.34255 0.34288 0.34466 0.35366 0.38112 0.43094 0.46641 0.49860 0.95610 RFO step: Lambda=-2.56890642D-08. 1 2 3 0.00224040 0.00000297 0.00000000 0.00000174 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.85238 2.71532 2.68702 2.80194 2.86277 2.66049 2.36061 2.92494 2.88847 2.09010 2.08821 2.92099 2.08790 2.09197 2.10557 2.89670 2.08697 2.09218 2.08251 2.90309 2.09022 2.10515 2.91991 2.92387 2.09487 2.08935 2.09383 2.08534 2.08824 2.09022 2.09278 2.86075 2.08279 2.08849 2.07830 1.99870 1.99798 2.04242 1.92443 1.93281 1.94027 1.88327 1.89952 1.88195 1.92580 1.92047 1.91683 1.92052 1.90903 1.87038 1.86674 1.93380 1.85030 1.90442 1.94804 1.95811 1.94797 1.94429 1.91506 1.90201 1.87013 1.88174 1.90873 1.98190 1.84275 1.85918 1.87887 1.98971 1.88328 1.90044 1.90463 1.94361 1.93175 1.89955 1.94581 1.91252 1.86624 1.94695 1.89350 1.89632 1.93557 1.93133 1.93201 1.88121 1.89298 1.88914 1.92958 1.94838 1.93729 1.88356 1.87778 1.88472 2.15824 1.92205 2.20289 1.93250 1.91004 1.91559 1.87684 1.92732 1.90085 -3.03180 -0.95804 1.17061 -1.16490 0.90889 3.10116 -1.16284 3.02761 0.85359 -3.03954 1.13175 -0.93951 -1.64992 2.48481 0.34399 -0.10176 3.03823 -0.97174 -3.09424 1.13406 1.11138 -1.01112 -3.06601 -3.08005 1.08064 -0.97424 0.97479 3.02564 -1.08944 -1.13817 0.91267 3.08078 3.10731 -1.12503 1.04307 0.91138 3.04185 -1.15890 3.03385 -1.11886 0.96357 -1.19908 0.93139 3.01381 -0.88374 1.21826 -2.99540 -3.03838 -0.93638 1.13315 1.21315 -2.96803 -0.89851 1.08812 -3.03107 -0.97884 -3.11032 -0.94633 1.10590 -0.99478 1.16921 -3.06175 -3.07197 1.12443 -0.96996 1.06680 -1.01999 -3.11438 -1.02141 -3.10819 1.08060 3.11814 1.02114 -1.08258 -1.00172 -3.09872 1.08074 1.08482 -1.01218 -3.11591 0.75244 -1.31345 2.88466 -2.39080 1.82649 -0.25859 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 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 0.00001 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 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00023 0.00001 -0.00008 0.00000 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-0.00007 -0.00010 -0.00010 -0.00007 -0.00010 -0.00010 -0.00004 -0.00002 0.00003 -0.00007 -0.00005 0.00000 -0.00009 -0.00007 -0.00002 0.00013 0.00009 0.00015 0.00012 0.00009 0.00015 0.00017 0.00013 0.00019 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00003 0.00016 0.00021 0.00025 0.00012 0.00017 0.00021 0.00016 0.00021 0.00025 0.00036 0.00036 0.00033 0.00026 0.00026 0.00023 0.00026 0.00025 0.00023 0.00041 0.00038 0.00040 0.00044 0.00040 0.00043 0.00041 0.00038 0.00040 0.00056 0.00097 0.00085 0.00045 0.00087 0.00074 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00006 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00005 0.00001 -0.00006 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00002 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0.00016 0.00015 0.00010 0.00010 0.00009 0.00018 0.00018 0.00017 0.00004 0.00003 0.00006 -0.00003 -0.00005 -0.00001 0.00020 0.00003 -0.00009 0.00003 -0.00017 0.00012 0.00000 0.00000 -0.00006 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00006 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 0.00005 -0.00006 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00005 -0.00008 0.00001 -0.00004 -0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00006 0.00007 -0.00013 0.00004 0.00005 0.00003 -0.00001 0.00004 -0.00001 -0.00005 -0.00001 0.00004 -0.00007 0.00008 -0.00001 0.00007 0.00006 -0.00014 0.00000 -0.00006 0.00003 0.00006 0.00005 -0.00008 -0.00006 0.00001 -0.00003 0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00003 0.00006 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00016 0.00019 -0.00004 -0.00019 0.00003 -0.00021 0.00025 0.00015 0.00019 0.00024 0.00023 -0.00033 -0.00024 -0.00037 0.00012 0.00006 -0.00004 0.00303 0.00299 0.00311 0.00029 0.00019 0.00028 -0.00063 -0.00081 -0.00014 -0.00015 -0.00017 -0.00008 -0.00009 -0.00011 -0.00006 -0.00007 -0.00009 -0.00001 -0.00002 0.00008 -0.00003 -0.00004 0.00006 -0.00003 -0.00004 0.00006 0.00013 0.00008 0.00015 0.00011 0.00007 0.00014 0.00015 0.00011 0.00018 -0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00003 0.00058 0.00060 0.00061 0.00054 0.00057 0.00058 0.00051 0.00054 0.00055 0.00027 0.00027 0.00023 0.00026 0.00026 0.00022 0.00021 0.00021 0.00017 0.00057 0.00054 0.00055 0.00054 0.00051 0.00052 0.00059 0.00056 0.00057 0.00060 0.00100 0.00091 0.00042 0.00082 0.00073 2.85259 2.71536 2.68693 2.80198 2.86260 2.66061 2.36061 2.92494 2.88841 2.09010 2.08822 2.92096 2.08789 2.09197 2.10558 2.89675 2.08696 2.09218 2.08251 2.90307 2.09022 2.10514 2.91995 2.92381 2.09489 2.08934 2.09382 2.08535 2.08823 2.09021 2.09279 2.86070 2.08278 2.08854 2.07824 1.99866 1.99797 2.04244 1.92444 1.93280 1.94029 1.88332 1.89945 1.88196 1.92575 1.92046 1.91684 1.92055 1.90903 1.87040 1.86668 1.93387 1.85017 1.90446 1.94809 1.95814 1.94796 1.94433 1.91505 1.90195 1.87012 1.88178 1.90866 1.98198 1.84274 1.85925 1.87893 1.98957 1.88327 1.90038 1.90466 1.94367 1.93180 1.89947 1.94575 1.91253 1.86621 1.94699 1.89351 1.89633 1.93559 1.93131 1.93197 1.88121 1.89294 1.88920 1.92955 1.94839 1.93730 1.88359 1.87777 1.88470 2.15820 1.92189 2.20309 1.93246 1.90985 1.91562 1.87663 1.92757 1.90100 -3.03161 -0.95780 1.17084 -1.16523 0.90865 3.10079 -1.16272 3.02767 0.85356 -3.03651 1.13474 -0.93641 -1.64962 2.48500 0.34427 -0.10239 3.03742 -0.97188 -3.09439 1.13389 1.11130 -1.01122 -3.06612 -3.08011 1.08057 -0.97434 0.97478 3.02561 -1.08936 -1.13820 0.91263 3.08084 3.10727 -1.12508 1.04314 0.91151 3.04194 -1.15875 3.03396 -1.11879 0.96370 -1.19893 0.93150 3.01399 -0.88375 1.21826 -2.99535 -3.03839 -0.93638 1.13319 1.21312 -2.96805 -0.89848 1.08870 -3.03047 -0.97823 -3.10978 -0.94576 1.10648 -0.99427 1.16975 -3.06120 -3.07170 1.12470 -0.96974 1.06706 -1.01973 -3.11416 -1.02119 -3.10798 1.08077 3.11871 1.02168 -1.08203 -1.00118 -3.09821 1.08126 1.08541 -1.01162 -3.11534 0.75305 -1.31245 2.88556 -2.39038 1.82731 -0.25786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.009822 0.002241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.386621e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 7 9 7 10 9 14 14 6 7 16 17 8 18 19 20 9 21 22 23 11 24 25 12 13 26 27 28 29 30 31 32 15 33 34 35 1.5094 1.4369 1.4219 1.4827 1.5149 1.4079 1.2492 1.5478 1.5285 1.106 1.105 1.5457 1.1049 1.107 1.1142 1.5329 1.1044 1.1071 1.102 1.5362 1.1061 1.114 1.5452 1.5472 1.1086 1.1056 1.108 1.1035 1.1051 1.1061 1.1075 1.5138 1.1022 1.1052 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 9 6 6 6 7 7 16 5 5 5 8 8 18 1 1 1 2 2 5 6 6 6 9 9 21 1 1 1 3 3 8 2 2 2 11 11 24 10 10 10 12 12 13 11 11 11 27 27 28 11 11 11 30 30 31 3 3 4 14 14 14 33 33 34 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 10 14 7 16 17 16 17 17 8 18 19 18 19 19 2 5 20 5 20 20 9 21 22 21 22 22 3 8 23 8 23 23 11 24 25 24 25 25 12 13 26 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 15 15 33 34 35 34 35 35 114.517 114.4758 117.0223 110.2618 110.7421 111.1692 107.9034 108.8348 107.8275 110.3401 110.0346 109.8265 110.0375 109.3796 107.1648 106.9564 110.7986 106.0142 109.1153 111.6145 112.1915 111.6102 111.3993 109.7249 108.9769 107.1505 107.8158 109.3619 113.5546 105.5816 106.5232 107.6514 114.0017 107.9039 108.887 109.1273 111.3606 110.6809 108.8364 111.4866 109.5791 106.9277 111.5519 108.4896 108.6509 110.9 110.6568 110.6958 107.7854 108.4595 108.2397 110.5566 111.6342 110.9985 107.92 107.5887 107.9865 123.6579 110.1255 126.2166 110.7243 109.4372 109.7553 107.535 110.4274 108.9108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 10 10 10 7 7 7 14 14 14 9 9 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 21 21 21 22 22 22 2 2 2 24 24 24 25 25 25 10 10 10 13 13 13 26 26 26 10 10 10 12 12 12 26 26 26 3 3 3 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 7 7 7 9 9 9 7 7 7 10 10 10 9 9 9 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 2 5 20 3 8 23 1 5 20 11 24 25 1 8 23 4 15 8 18 19 8 18 19 8 18 19 1 2 20 1 2 20 1 2 20 9 21 22 9 21 22 9 21 22 1 3 23 1 3 23 1 3 23 12 13 26 12 13 26 12 13 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 -173.7096 -54.8915 67.0708 -66.7438 52.0755 177.6833 -66.6259 173.4695 48.9073 -174.1526 64.8443 -53.8301 -94.5332 142.3689 19.7094 -5.8305 174.0776 -55.6768 -177.2871 64.9769 63.6772 -57.9331 -175.6692 -176.4736 61.9161 -55.8199 55.8514 173.3562 -62.4205 -65.2124 52.2924 176.5157 178.0355 -64.4597 59.7637 52.2183 174.2853 -66.4003 173.8269 -64.1062 55.2083 -68.7025 53.3644 172.6789 -50.6348 69.801 -171.6238 -174.0862 -53.6504 64.9249 69.5083 -170.0558 -51.4806 62.3447 -173.6676 -56.0836 -178.2081 -54.2205 63.3636 -56.9967 66.9909 -175.4251 -176.011 64.425 -55.5749 61.1229 -58.4411 -178.4411 -58.5223 -178.0863 61.9138 178.6563 58.5072 -62.0274 -57.3943 -177.5433 61.922 62.1554 -57.9936 -178.5283 43.1119 -75.2551 165.2786 -136.9829 104.6501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:12,13,15,6,5,8,10,11,14,7,9,4,2,3,1/E:(1,2)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1s3s8;s2;s10;s11;s11;s3s4;s14;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261039 0.000000 2.289323 4.210201 0.000000 3.447098 5.557279 2.259158 0.000000 2.485547 2.341013 3.536391 5.494743 0.000000 2.888316 3.687978 2.953175 5.029920 1.529995 0.000000 1.466937 1.413771 2.932243 4.612814 1.527133 2.507528 0.000000 2.470344 4.074476 2.382059 3.997552 2.517187 1.532316 2.921269 0.000000 1.398046 3.554190 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1.780503 0.000000 5.308165 6.946292 3.329012 2.636967 6.824063 6.248038 5.931717 5.644796 4.626431 6.699985 8.148574 8.932656 8.363616 2.150986 1.099787 7.605238 7.428749 7.173456 5.675053 5.251849 5.427605 6.538496 4.619585 6.273505 6.165855 8.730554 9.984740 8.627019 8.992307 9.459269 8.074428 7.975810 1.808430 1.794106 0.000000 0.7814294 0.3058502 0.2453018 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7703 LenP2D= 24910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.55D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.741598073578 -730.876679396506 -0.135081322928 -731.001188059890 -0.124508663384 -730.054729788448 0.946458271442 -731.019670954944 -0.964941166496 -731.124799836246 -0.105128881302 -731.127138169749 -0.002338333503 -731.127421699812 -0.000283530064 -731.127460439792 -0.000038739980 -731.127464558653 -0.000004118861 -731.127507128608 -0.000042569955 -731.127507209903 -0.000000081295 -731.127507401909 -0.000000192006 -731.127507501094 -0.000000099184 -731.127507526842 -0.000000025748 -731.127507527163 -0.000000000321 -731.127507527205 -0.000000000042 -731.127507527203 0.000000000002 -731.127507527 18 7.283603691584e+02 -3.875921905412e+03 1.333079099834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71576083e-01 5.05658045e-01 9.55906275e-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 8 8 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 0.013392478 -0.002151163 -0.015095577 0.004820518 0.010246524 0.010438440 -0.007561526 0.014612411 0.017834795 -0.000212655 -0.040200677 -0.055514345 0.000019682 0.005489407 0.004795266 -0.006943366 0.005864006 0.007422384 0.009149078 0.011835997 -0.008002671 -0.007633524 0.004577502 -0.010954421 -0.010767094 -0.004154186 -0.007795695 0.005007421 0.009072891 -0.011692041 -0.000651232 -0.004528193 -0.003923158 -0.001107896 0.006920908 0.001261858 0.004059895 0.000571047 -0.003836602 -0.003113698 0.023778892 0.038369060 -0.006359710 -0.008443453 0.017082738 -0.000728420 -0.006004854 0.000558222 -0.000155379 -0.002757747 0.001287914 -0.000147770 -0.000634267 -0.000688252 0.000992937 -0.000173618 -0.001536071 -0.001847961 0.001792873 0.006491760 0.002249118 -0.002319022 -0.000824251 0.001620678 -0.000666992 0.001233064 -0.005249621 0.004923293 0.004684305 0.002854190 -0.003490945 0.000123789 0.002256268 -0.006038311 0.005613260 -0.002087681 -0.007747007 0.005036606 0.006568023 0.002478528 -0.001646741 0.000308815 -0.007576959 0.004061328 -0.002897502 0.003753557 0.002008609 0.006358055 0.001738800 -0.000727111 -0.003203718 -0.001736835 -0.005503975 -0.000602416 -0.005725514 0.005305761 0.001064472 0.001298712 -0.002634417 0.001378473 -0.002515307 -0.001152619 -0.000828928 -0.002090300 -0.002081210 0.055514345 0.009915397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.143040283460 -731.143049214034 -0.000008930575 -731.143049174251 0.000000039783 -731.143049240481 -0.000000066230 -731.143049246423 -0.000000005942 -731.143049248856 -0.000000002433 -731.143049248947 -0.000000000091 -731.143049248946 0.000000000001 -731.143049249 8 7.276148111100e+02 -3.845611600386e+03 1.318370286725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800121 -18.770366 -18.767400 -18.761486 -10.032214 -10.002540 -9.994751 -9.934529 -9.910211 -9.906530 -9.904613 -9.899725 -9.899705 -9.881860 -9.873525 -1.007076 -0.969205 -0.935799 -0.906457 -0.735730 -0.726612 -0.701318 -0.676446 -0.617026 -0.608739 -0.587926 -0.565759 -0.541656 -0.501314 -0.487874 -0.463915 -0.440974 -0.439094 -0.427541 -0.417753 -0.410072 -0.405308 -0.398523 -0.384577 -0.368900 -0.368330 -0.365258 -0.344826 -0.340611 -0.336651 -0.335609 -0.327471 -0.321047 -0.305166 -0.302243 -0.295182 -0.286927 -0.281485 -0.272952 -0.268617 -0.255241 -0.229150 -0.221939 -0.217943 -0.046979 0.053914 0.058901 0.067730 0.087828 0.094848 0.101457 0.107110 0.113076 0.118242 0.123405 0.126492 0.134013 0.140065 0.141221 0.147159 0.148787 0.159728 0.162733 0.164089 0.168263 0.169823 0.179263 0.182055 0.188057 0.193419 0.199695 0.201297 0.207196 0.208476 0.216521 0.221825 0.231640 0.238360 0.245299 0.247060 0.254961 0.261605 0.271364 0.289272 0.290618 0.296558 0.300866 0.302421 0.313779 0.327590 0.333232 0.352432 0.354138 0.365346 0.373828 0.380749 0.386654 0.390642 0.401429 0.411515 0.427276 0.436720 0.439530 0.460560 0.470703 0.474512 0.493577 0.501466 0.519693 0.522961 0.570287 0.592576 0.606653 0.613582 0.658257 0.710587 0.751392 0.790430 0.823428 0.827047 0.847451 0.854208 0.866250 0.878633 0.885227 0.912297 0.920919 0.944652 0.949226 0.951476 0.994573 1.005508 1.012032 1.023334 1.049016 1.054374 1.064590 1.067224 1.080787 1.096212 1.109354 1.118246 1.134424 1.147115 1.155065 1.169545 1.190927 1.215374 1.230277 1.244167 1.254530 1.282708 1.306931 1.331895 1.369778 1.420388 1.621884 1.680340 1.771318 1.847533 22.363617 22.429223 22.493727 22.536182 22.569184 22.602860 22.609891 22.635381 22.652803 22.655829 22.673434 41.495129 41.519273 41.550723 41.577534 29.115808 29.116213 29.116673 29.117264 15.958507 15.960711 15.960623 15.958608 15.954938 15.956582 15.958233 15.959066 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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 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 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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 1.13241 0.85929 0.94797 0.90864 0.98883 1.27831 1.14320 0.18872 0.43971 0.35091 1.13236 0.85936 0.94264 0.91735 1.00154 1.09364 1.32885 0.20994 0.32521 0.45979 1.13244 0.85926 0.95138 0.90081 1.22504 1.01764 1.16428 0.46106 0.19977 0.37800 1.13254 0.85916 0.97780 0.85508 1.02902 1.24895 1.09680 0.38343 0.41927 0.24195 1.17425 0.81420 0.72491 0.62230 0.87282 0.86738 0.93884 0.09274 0.10736 0.21928 1.17428 0.81429 0.72190 0.62976 0.85585 0.91631 0.88998 0.07708 0.21541 0.12762 1.17457 0.81397 0.76131 0.52191 0.73530 0.91864 0.81914 -0.00031 0.08274 0.11896 1.17425 0.81424 0.72616 0.62094 0.91337 0.86430 0.90028 0.18251 0.06737 0.14770 1.17460 0.81396 0.76455 0.55740 0.74507 0.87482 0.84890 0.04366 0.06113 0.14275 1.17445 0.81410 0.74719 0.61627 0.87092 0.74257 0.95995 0.05234 0.07760 0.18430 1.17433 0.81417 0.72662 0.54284 0.84473 0.87091 0.89771 0.03496 0.05054 0.12483 1.17426 0.81435 0.72548 0.68812 0.91186 0.91333 0.87731 0.21845 0.21153 0.16257 1.17426 0.81434 0.72434 0.69516 0.90719 0.87706 0.91668 0.21712 0.15337 0.22157 1.17471 0.81404 0.81546 0.21838 0.71562 0.79518 0.90587 0.14689 0.05708 0.03676 1.17417 0.81433 0.72772 0.71154 0.93382 0.92813 0.88274 0.21299 0.20185 0.16678 0.50906 0.26615 0.51140 0.26844 0.51484 0.26032 0.51205 0.26690 0.51508 0.29325 0.51069 0.26895 0.51030 0.27412 0.51149 0.21681 0.51408 0.25387 0.51422 0.31647 0.51425 0.26793 0.51145 0.27860 0.51014 0.29643 0.50916 0.24700 0.51068 0.26942 0.51090 0.27200 0.50991 0.28707 0.50445 0.24905 0.50251 0.25082 0.50525 0.24765 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 O O 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 -0.238001 -0.270674 -0.289684 -0.244003 -0.434085 -0.422483 0.053779 -0.411112 -0.026834 -0.239688 -0.081646 -0.697260 -0.701094 0.320002 -0.754081 0.224793 0.220167 0.224840 0.221056 0.191672 0.220353 0.215579 0.271706 0.232054 0.169304 0.217816 0.209954 0.193422 0.243843 0.219894 0.217107 0.203021 0.246505 0.246673 0.247102 0.00000 -2.28889307e-01 3.89428714e-01 1.13169505e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5818 0.9898 2.8765 3.0972 -86.8460 -91.1183 -92.3539 -7.3347 -4.9052 -7.4548 3.2601 -1.0122 -2.2478 -7.3347 -4.9052 -7.4548 -5.4115 18.3956 -0.5672 -8.4501 4.6003 5.5150 -1.9694 4.8541 21.2973 21.4252 -4073.4652 -1540.5790 -426.6039 -149.1848 -77.4900 -160.7795 -75.3016 -13.3730 -25.5333 -969.2531 -774.6527 -336.0452 -70.8501 -58.1239 -64.8931 0 -731.1430492 4.933E-9 1.472E-5 2.4237878,-0.7525694,-1.6712185,-5.4532011,-3.6469023,-5.5424932 C01 [X(C11H20O4)] -0.2288893 0.3894287 1.131695 @ -0.000001140 -0.000041828 -0.000028931 -0.000026877 0.000019482 -0.000019564 0.000013610 0.000044283 -0.000003126 0.000004101 0.000004780 -0.000009793 0.000003268 -0.000007781 -0.000003852 -0.000004278 0.000006275 -0.000000301 0.000034281 0.000040449 0.000045381 -0.000009462 0.000011260 0.000003163 -0.000008014 -0.000023821 0.000037611 0.000009669 -0.000021044 0.000007427 0.000006712 -0.000012609 -0.000004386 0.000001839 0.000007250 0.000007236 -0.000010539 0.000004460 -0.000012221 -0.000019766 -0.000061581 0.000002865 -0.000037585 0.000001228 0.000007484 -0.000001955 0.000000959 -0.000001765 0.000005714 -0.000003608 -0.000000723 0.000005274 -0.000002258 0.000002084 0.000001928 -0.000000726 -0.000000827 -0.000006405 -0.000004889 -0.000004714 0.000000770 -0.000003703 0.000002855 0.000001110 -0.000000639 0.000003357 -0.000001440 0.000007270 0.000000234 -0.000001713 0.000001705 -0.000000982 -0.000002004 0.000001282 -0.000006093 -0.000005182 -0.000000618 -0.000008703 -0.000002185 0.000000996 -0.000004721 0.000002933 -0.000000637 -0.000008650 0.000002209 -0.000000626 -0.000007444 -0.000004234 0.000001925 -0.000000555 -0.000000331 0.000000228 0.000000139 -0.000001344 -0.000002487 -0.000004334 0.000020738 0.000008201 0.000009688 0.000015982 0.000013975 0.000010222 0.000014318 0.000012846 -0.000008060 196.11529999999993 AuxInfo=1/0/N:12,13,15,6,5,8,10,11,14,7,9,4,2,3,1/E:(1,2)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1s3s8;s2;s10;s11;s11;s3s4;s14;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000239640 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:12,13,15,6,5,8,10,11,14,7,9,4,2,3,1/E:(1,2)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1s3s8;s2;s10;s11;s11;s3s4;s14;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29784.inp" -scrdir="/scratch/" chk=000239640-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 000239640 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 16 16 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 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 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 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| 0.000262 0.000063 0.149689 0.029124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.226543e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.4834509948 190 440 190 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 35 35 35 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 0 196.11529999999993 AuxInfo=1/0/N:12,13,15,6,5,8,10,11,14,7,9,4,2,3,1/E:(1,2)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1s3s8;s2;s10;s11;s11;s3s4;s14;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356276 0.000000 2.408932 4.274405 0.000000 3.494628 5.588841 2.343500 0.000000 2.500630 2.404500 3.610620 5.573123 0.000000 2.926061 3.767041 3.024770 5.152365 1.547813 0.000000 1.509415 1.421908 2.993401 4.654583 1.528512 2.524027 0.000000 2.484896 4.201904 2.442438 4.104203 2.539331 1.545721 2.940800 0.000000 1.436888 3.666877 1.514914 2.808227 2.935351 2.546403 2.478503 1.532865 0.000000 2.914165 1.482724 4.636230 5.475472 3.770235 4.965559 2.442798 5.195422 4.275169 0.000000 4.301566 2.441114 6.166896 6.918185 4.824114 6.198262 3.748098 6.529772 5.713434 1.536247 0.000000 5.191190 2.952673 6.868620 7.980258 5.006124 6.457148 4.224142 7.119258 6.532234 2.546855 1.545151 0.000000 5.259083 3.808842 6.928495 7.265729 6.203778 7.474518 4.957279 7.653484 6.621893 2.519343 1.547244 2.556930 0.000000 3.255957 5.177730 1.407871 1.249180 4.935174 4.424363 4.083836 3.655494 2.493008 5.183088 6.697750 7.560263 7.177225 0.000000 4.459092 6.011004 2.395930 2.467144 5.785678 5.234689 4.938025 4.775626 3.808739 5.888256 7.371499 8.068359 7.738332 1.513843 0.000000 2.763163 2.575128 4.329516 6.042426 1.106034 2.198099 2.144546 2.824099 3.313681 4.016981 4.867946 5.132723 6.300370 5.594811 6.614617 0.000000 3.449213 2.685874 4.376950 6.458017 1.105036 2.202760 2.155933 3.509240 3.944166 4.034500 4.895924 4.729170 6.331707 5.701631 6.350842 1.786835 0.000000 3.924702 4.578137 4.023486 6.107716 2.188196 1.104870 3.483883 2.186392 3.499147 5.888822 7.009177 7.146055 8.364232 5.403803 6.179040 2.525990 2.557271 0.000000 3.344334 4.133949 2.742563 5.054727 2.187134 1.107025 2.809406 2.179533 2.859883 5.160144 6.466109 6.632994 7.657546 4.113098 4.626138 3.108347 2.516722 1.779938 0.000000 2.108974 2.104878 2.655336 4.458400 2.205532 2.821838 1.114221 3.344991 2.754634 2.653790 4.046388 4.391653 5.083565 3.666363 4.217535 3.095306 2.527773 3.840857 2.652991 0.000000 3.412375 5.247340 2.607219 4.118424 3.509538 2.203314 3.924599 1.104375 2.161091 6.168277 7.555195 8.140057 8.622213 3.648512 4.648688 3.856809 4.369614 2.572653 2.496042 4.134912 0.000000 2.792968 4.399216 3.391196 4.685875 2.831983 2.184070 3.377042 1.107137 2.139232 5.472781 6.670174 7.322950 7.836123 4.477430 5.730524 2.667869 3.849443 2.491913 3.092691 4.050549 1.787060 0.000000 2.032181 4.384378 2.126463 2.330585 3.914936 3.527865 3.390004 2.222242 1.102015 4.809285 6.196417 7.197254 6.954730 2.527780 4.017146 4.099005 4.967442 4.370597 3.897393 3.719291 2.586465 2.476113 0.000000 2.593605 2.117475 4.378788 4.777883 4.157979 5.165935 2.742795 5.061046 3.924382 1.106099 2.195760 3.516319 2.733167 4.714620 5.573318 4.318398 4.666107 6.142313 5.420926 3.028532 5.988823 5.277352 4.223771 0.000000 3.293969 2.126478 4.451089 5.380712 4.044586 5.085893 2.667029 5.426409 4.463411 1.113996 2.193132 2.783736 2.831448 4.914586 5.346773 4.552975 4.175138 6.058656 5.037513 2.391445 6.298559 5.904829 5.087592 1.805577 0.000000 4.376565 2.608461 6.516225 7.207150 4.875355 6.292712 3.979702 6.531251 5.811904 2.140251 1.108558 2.168598 2.172537 7.104881 7.956140 4.666229 5.040452 7.019872 6.738866 4.541464 7.600211 6.485219 6.205125 2.514457 3.080254 0.000000 6.169196 3.922895 7.945195 8.981765 5.946894 7.439688 5.254400 8.102578 7.541524 3.509630 2.197453 1.105634 2.826994 8.618215 9.143461 5.953152 5.632631 8.068012 7.668341 5.485640 9.146331 8.225457 8.161989 4.366657 3.819125 2.507469 0.000000 5.512852 3.422194 6.857081 8.000748 5.341683 6.680793 4.474655 7.409998 6.765371 2.842950 2.196149 1.108004 2.802865 7.476214 7.778595 5.675903 4.980759 7.418609 6.672993 4.360987 8.362380 7.764987 7.483660 3.842716 2.626060 3.097095 1.788432 0.000000 4.932569 2.581319 6.620530 7.991978 4.264296 5.756361 3.780947 6.569201 6.205440 2.771250 2.193268 1.103516 3.517692 7.491454 8.050017 4.353474 3.856923 6.332940 5.986726 4.056183 7.597459 6.740669 6.963603 3.804958 3.075951 2.525478 1.792433 1.791875 0.000000 6.240931 4.623384 8.001195 8.344884 7.016553 8.366737 5.878928 8.601015 7.633725 3.487533 2.194497 2.792436 1.105050 8.277507 8.839085 7.024048 7.065112 9.199317 8.592153 6.062431 9.601188 8.716848 7.960843 3.756685 3.838382 2.530154 2.610369 3.122183 3.815383 0.000000 5.100770 4.102488 6.787622 6.789056 6.449409 7.616707 5.124258 7.570398 6.416238 2.774431 2.208920 3.526856 1.106097 6.883186 7.547226 6.488586 6.754847 8.547144 7.851706 5.314121 8.505520 7.699406 6.577104 2.525456 3.209241 2.519853 3.831828 3.833619 4.375328 1.787949 0.000000 5.540369 4.178497 6.875294 7.222349 6.476142 7.658546 5.157655 7.898594 6.812582 2.793978 2.201920 2.836226 1.107453 7.032645 7.382522 6.749950 6.534270 8.594719 7.682163 5.040760 8.803125 8.225666 7.201315 3.090061 2.651886 3.102737 3.218650 2.629855 3.836743 1.785274 1.790647 0.000000 4.861932 6.358949 2.554291 3.252286 5.751253 4.986470 5.157005 4.682588 4.046846 6.439122 7.936820 8.482912 8.446784 2.165030 1.102164 6.651057 6.230040 5.815350 4.227539 4.392769 4.392441 5.719038 4.407836 6.257803 5.872422 8.521499 9.579881 8.168761 8.344832 9.538867 8.352363 8.087125 0.000000 4.465054 5.625094 2.780369 3.081547 5.717878 5.420475 4.712535 5.196527 4.149604 5.331076 6.745819 7.361517 7.025467 2.150969 1.105184 6.601357 6.155158 6.420622 4.765994 3.848940 5.261849 6.158936 4.501564 5.123742 4.636978 7.445992 8.422414 6.965667 7.425949 8.109861 6.920796 6.558460 1.780503 0.000000 5.308166 6.946292 3.329012 2.636967 6.824063 6.248037 5.931717 5.644795 4.626431 6.699985 8.148574 8.932657 8.363617 2.150986 1.099786 7.605238 7.428749 7.173456 5.675053 5.251849 5.427605 6.538497 4.619585 6.273506 6.165855 8.730555 9.984739 8.627019 8.992308 9.459270 8.074428 7.975810 1.808430 1.794106 0.000000 C11H20O4 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 0 196.11529999999993 AuxInfo=1/0/N:12,13,15,6,5,8,10,11,14,7,9,4,2,3,1/E:(1,2)/CRV:9.3,12.1/rA:35OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1s3s8;s2;s10;s11;s11;s3s4;s14;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7814294 0.3058502 0.2453019 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= 8515 NPrTT= 42570 LenC2= 7703 LenP2D= 24910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.55D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.765891521753 -730.891346088174 -0.125454566421 -730.965421203548 -0.074075115374 -730.328870174790 0.636551028758 -731.086773733692 -0.757903558901 -731.127375686011 -0.040601952319 -731.142534460699 -0.015158774688 -731.143045119369 -0.000510658670 -731.143067831935 -0.000022712566 -731.143072318493 -0.000004486559 -731.143063941662 0.000008376832 -731.143064141898 -0.000000200237 -731.143064149520 -0.000000007622 -731.143064239208 -0.000000089688 -731.143064261676 -0.000000022468 -731.143064262112 -0.000000000436 -731.143064262159 -0.000000000047 -731.143064262185 -0.000000000026 -731.143064262 18 7.276148060780e+02 -3.845611798403e+03 1.318370477068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123642. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 1.22D+02 3.90D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 2.94D+01 1.51D+00. 105 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 7.29D-02 2.65D-02. 105 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 1.82D-05 3.50D-04. 48 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 7.94D-10 3.33D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 9.20D-14 3.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 471 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.787 1.646 136.424 1.174 2.071 113.886 198.765 9.842 207.584 2.262 12.812 205.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1944S Sun Feb 4 14:26:00 2018 -18.80011 -18.77035 -18.76740 -18.76149 -10.03222 -10.00254 -9.99475 -9.93453 -9.91022 -9.90654 -9.90461 -9.89972 -9.89970 -9.88186 -9.87352 -1.00708 -0.96920 -0.93580 -0.90645 -0.73573 -0.72661 -0.70132 -0.67645 -0.61702 -0.60874 -0.58792 -0.56576 -0.54165 -0.50131 -0.48787 -0.46392 -0.44098 -0.43909 -0.42754 -0.41776 -0.41007 -0.40531 -0.39852 -0.38457 -0.36890 -0.36833 -0.36525 -0.34482 -0.34061 -0.33665 -0.33560 -0.32747 -0.32105 -0.30516 -0.30224 -0.29518 -0.28693 -0.28148 -0.27295 -0.26862 -0.25523 -0.22915 -0.22193 -0.21794 -0.04699 0.05391 0.05889 0.06773 0.08783 0.09485 0.10146 0.10712 0.11308 0.11826 0.12341 0.12650 0.13401 0.14006 0.14122 0.14716 0.14879 0.15974 0.16274 0.16410 0.16826 0.16983 0.17926 0.18206 0.18806 0.19342 0.19969 0.20131 0.20721 0.20848 0.21653 0.22181 0.23164 0.23836 0.24528 0.24707 0.25495 0.26162 0.27139 0.28928 0.29061 0.29660 0.30087 0.30246 0.31377 0.32760 0.33324 0.35247 0.35414 0.36535 0.37382 0.38076 0.38669 0.39063 0.40146 0.41152 0.42723 0.43673 0.43952 0.46056 0.47064 0.47452 0.49357 0.50147 0.51967 0.52294 0.57028 0.59254 0.60668 0.61354 0.65826 0.71057 0.75142 0.79043 0.82342 0.82705 0.84746 0.85423 0.86625 0.87863 0.88524 0.91231 0.92093 0.94466 0.94924 0.95148 0.99457 1.00552 1.01204 1.02335 1.04902 1.05437 1.06459 1.06723 1.08079 1.09621 1.10936 1.11825 1.13443 1.14711 1.15507 1.16954 1.19096 1.21539 1.23031 1.24417 1.25453 1.28269 1.30691 1.33189 1.36976 1.42038 1.62182 1.68034 1.77133 1.84754 22.36361 22.42922 22.49372 22.53618 22.56919 22.60286 22.60989 22.63538 22.65280 22.65584 22.67344 41.49514 41.51927 41.55073 41.57754 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 O O 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 -0.238062 -0.270662 -0.289608 -0.243866 -0.434142 -0.422101 0.053911 -0.411156 -0.027116 -0.239710 -0.081777 -0.697096 -0.701040 0.319766 -0.753995 0.224776 0.220161 0.224790 0.220962 0.191560 0.220379 0.215626 0.271790 0.232068 0.169301 0.217868 0.209913 0.193385 0.243828 0.219876 0.217108 0.203012 0.246505 0.246654 0.247093 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 O C C C C C C C C C C C -0.238062 -0.270662 -0.289608 -0.243866 0.010794 0.023651 0.245470 0.024849 0.244674 0.161659 0.136091 -0.049970 -0.061044 0.319766 -0.013743 0.00000 -1.72380478e-01 4.47470651e-01 1.12015037e+00 1.46787394e+02 1.64569098e+00 1.36423894e+02 1.17402565e+00 2.07077159e+00 1.13886170e+02 -9.3096 -3.4163 -0.0002 0.0003 0.0007 10.6274 22.8777 25.2376 38.9336 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6582 24.6851 38.9159 50.9171 60.5508 80.3800 102.4802 128.0726 154.8120 194.6648 205.8338 223.2323 233.1562 245.3117 277.4323 313.1338 362.2187 394.2724 408.5759 429.9884 437.3028 494.4136 513.5483 549.1151 564.5152 598.6138 652.5645 733.7889 798.9958 824.0613 847.2157 864.0151 871.0747 901.5245 910.4424 916.4793 927.6781 954.0114 968.9692 980.5472 994.0698 1003.4283 1040.8325 1067.7159 1095.9924 1105.0049 1132.8243 1136.9187 1151.1433 1172.8249 1188.1602 1197.4536 1206.4902 1227.5333 1252.0128 1288.7111 1298.5685 1306.5822 1312.4639 1339.3482 1341.6479 1347.8442 1353.2073 1366.1862 1375.6501 1381.7199 1388.3801 1401.8838 1445.7614 1452.0892 1456.0372 1457.4779 1464.7317 1469.5235 1474.0558 1481.8987 1482.3622 1490.4331 1658.5464 2927.0101 2932.6198 2969.7767 2972.4703 2993.1044 2998.2783 3001.7291 3005.5893 3006.6874 3038.0529 3056.3490 3059.6172 3068.2317 3068.8105 3075.9683 3076.7471 3082.4885 3091.5248 3096.9781 3140.6738 5.8051 2.8181 2.5285 1.5712 2.2193 3.3160 3.1464 3.0333 3.9544 1.1363 4.4512 1.4727 1.6904 2.7244 2.9791 2.7667 2.5965 2.6070 2.5480 2.7092 3.5064 3.5653 2.6394 4.7517 3.4503 4.3684 3.4224 3.8947 3.9180 2.6400 3.1578 3.7175 2.1909 1.8403 1.8399 1.4408 1.5021 1.8190 1.7434 2.3852 2.4584 2.4377 1.6677 1.9813 1.9737 2.4111 3.0014 2.0438 1.6793 1.7282 1.8196 2.0979 1.7111 1.2861 1.2382 1.2364 1.4115 1.3143 1.1769 1.3903 1.3693 1.5470 1.4537 1.2823 1.2250 1.2462 1.3786 1.3535 1.0902 1.0582 1.0508 1.0889 1.0572 1.0462 1.0879 1.0726 1.0569 1.0582 9.6069 1.0693 1.0795 1.0364 1.0379 1.0819 1.0602 1.0634 1.0375 1.0613 1.0977 1.0994 1.0987 1.0988 1.1015 1.0992 1.1034 1.0885 1.0988 1.0956 1.1017 0.0018 0.0010 0.0023 0.0024 0.0048 0.0126 0.0195 0.0293 0.0558 0.0254 0.1111 0.0432 0.0541 0.0966 0.1351 0.1598 0.2007 0.2388 0.2506 0.2951 0.3951 0.5135 0.4101 0.8442 0.6478 0.9223 0.8587 1.2356 1.4737 1.0563 1.3354 1.6351 0.9795 0.8812 0.8986 0.7130 0.7616 0.9754 0.9644 1.3512 1.4313 1.4461 1.0645 1.3308 1.3969 1.7346 2.2693 1.5565 1.3111 1.4005 1.5134 1.7723 1.4675 1.1418 1.1435 1.2098 1.4024 1.3219 1.1944 1.4694 1.4522 1.6558 1.5684 1.4101 1.3659 1.4017 1.5657 1.5673 1.3426 1.3147 1.3126 1.3629 1.3364 1.3311 1.3928 1.3878 1.3684 1.3849 15.5700 5.3976 5.4701 5.3853 5.4032 5.7103 5.6153 5.6455 5.5221 5.6529 5.9693 6.0507 6.0596 6.0946 6.1119 6.1274 6.1541 6.0939 6.1877 6.1913 6.4025 1.2435 0.5482 2.1680 0.6601 0.0524 1.6473 1.3366 3.0236 5.6701 0.6179 8.4147 0.3003 0.4934 2.3570 0.4285 2.8640 0.9719 0.5602 1.5934 1.8077 14.0968 2.1681 7.3109 4.5830 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