Gaussian 09 GINC-KIMIK2075 CBGUSER 000078415 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,17,16,14,15,12,10,13,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:37O1OOCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s12;s12;s3s14;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22990.inp" -scrdir="/scratch/" chk=000078415.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078415 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 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 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 14 15 16 16 17 10 13 36 15 37 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 32 13 14 16 15 33 17 17 34 35 1.2286 1.363 0.9726 1.3611 0.9726 1.5301 1.532 1.0958 1.0968 1.5295 1.0967 1.0969 1.5306 1.0968 1.0968 1.5285 1.0968 1.097 1.5222 1.0958 1.0958 1.5203 1.0963 1.0962 1.4909 1.0947 1.0947 1.0945 1.3776 1.3783 1.3948 1.395 1.0855 1.3949 1.3949 1.0868 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 1 1 8 9 9 9 30 30 31 10 10 13 2 2 12 12 12 15 3 3 14 13 13 17 15 15 16 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 36 37 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 8 12 12 30 31 32 31 32 32 13 14 14 12 16 16 15 33 33 14 17 17 17 34 34 16 35 35 109.0719 108.9716 111.2246 109.1021 109.5314 110.4425 109.3664 107.0794 111.3361 109.6245 109.4941 109.6225 109.5025 107.1674 112.4391 109.4578 109.4554 109.7193 108.6434 106.9718 111.3233 109.6485 109.5184 109.6404 109.4925 107.123 113.3892 109.2266 108.1105 107.706 109.8735 108.4325 111.4989 109.8838 109.8427 109.0628 109.2255 107.2249 122.2835 119.0969 118.613 111.0082 110.9923 110.2612 108.3127 108.0743 108.0859 119.6408 117.8651 122.4941 122.137 119.1019 118.761 118.742 122.1572 119.0889 120.0044 119.9985 119.9969 120.0007 120.8001 119.1992 120.0052 120.3279 119.6669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 36 36 37 37 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 26 26 27 27 7 7 7 28 28 28 29 29 29 1 1 8 8 10 10 14 14 10 10 13 13 2 2 12 12 12 12 33 33 3 3 14 14 13 13 34 34 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 15 15 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 12 16 14 17 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 1 12 1 12 1 12 30 31 32 30 31 32 30 31 32 13 14 13 14 2 16 2 16 15 33 15 33 17 34 17 34 3 17 3 17 16 35 16 35 15 35 15 35 -179.9867 0.0342 0.0001 -179.8536 -178.6459 59.8847 -57.4151 59.2799 -62.1896 -179.4894 -57.6333 -179.1028 63.5974 178.6043 -59.1831 57.7614 -60.1021 62.1104 179.0549 57.4951 179.7076 -63.3479 178.6513 -59.849 57.4253 -59.8781 61.6216 178.8959 57.4256 178.9253 -63.8005 63.0831 -176.7992 -58.9994 -58.9813 61.1365 178.9362 -175.6087 -55.4909 62.3088 -178.6439 -57.5969 60.1319 59.8516 -179.1014 -61.3726 -57.4027 63.6442 -178.6269 30.6238 -150.3246 -90.3544 88.6972 151.7195 -29.2289 60.3393 -60.182 -179.9234 -61.1854 178.2933 58.5519 -178.0778 61.4009 -58.3406 -30.8913 149.0856 150.0263 -29.9968 0.0018 179.9809 -179.974 0.0051 -179.9796 -1.2468 -0.0034 178.7294 179.9864 -0.0313 0.0066 179.9889 -179.8638 -0.0101 1.3638 -178.7825 179.8755 -0.0991 0.0217 -179.9528 -0.02 179.9547 179.9975 -0.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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= 10153 NPrTT= 51138 LenC2= 8649 LenP2D= 27562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.99D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00297 0.00341 0.00362 0.00376 0.00388 0.00484 0.00498 0.01854 0.02081 0.02108 0.02157 0.02160 0.02168 0.02173 0.02195 0.02222 0.02271 0.02293 0.03339 0.03470 0.03478 0.03536 0.03547 0.03575 0.04228 0.04779 0.04823 0.04833 0.04843 0.04874 0.05298 0.05539 0.05618 0.08318 0.08369 0.08447 0.08458 0.08464 0.09156 0.12180 0.12225 0.12279 0.12290 0.12306 0.12569 0.15120 0.15954 0.15995 0.15998 0.16000 0.16001 0.16047 0.16745 0.21346 0.21867 0.21908 0.21938 0.21964 0.22041 0.22404 0.22792 0.23632 0.24659 0.24971 0.25208 0.26297 0.28850 0.28963 0.29340 0.29466 0.29547 0.29875 0.29997 0.30729 0.32226 0.34004 0.34022 0.34030 0.34033 0.34044 0.34050 0.34082 0.34102 0.34120 0.34176 0.34200 0.34232 0.34277 0.34300 0.34952 0.35207 0.35367 0.36397 0.42683 0.43336 0.45093 0.46832 0.49213 0.50131 0.52224 0.52453 0.52853 0.53262 0.90071 RFO step: Lambda=-7.96561589D-08. 1 2 0.00129899 0.00000082 0.00000049 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.38716 2.64250 1.87411 2.66171 1.86893 2.91954 2.92110 2.09185 2.09982 2.92013 2.09739 2.09944 2.91475 2.09097 2.09544 2.92162 2.09760 2.09866 2.91857 2.09981 2.09518 2.91795 2.09667 2.09608 2.84282 2.09134 2.09097 2.08966 2.70391 2.69511 2.68398 2.66001 2.07056 2.67188 2.65249 2.07489 2.06635 1.91977 1.93820 1.96634 1.90721 1.90648 1.90375 1.91063 1.86679 1.97825 1.90304 1.90979 1.90654 1.90639 1.85584 1.98014 1.90065 1.90710 1.89878 1.90017 1.87412 1.97700 1.90687 1.90951 1.90634 1.90578 1.85432 1.97521 1.91300 1.92540 1.87951 1.91168 1.85462 1.97284 1.90492 1.90385 1.91200 1.91224 1.85421 2.09566 2.13232 2.05499 1.93660 1.93644 1.94753 1.87752 1.88161 1.88136 2.14237 2.08934 2.05136 2.08557 2.10160 2.09583 2.12719 2.07518 2.08074 2.15517 2.03418 2.09384 2.11723 2.08418 2.08178 2.08084 2.08249 2.11986 -3.09536 0.02575 -0.00498 3.13627 -3.13315 1.02238 -1.00077 1.03095 -1.09671 -3.11986 -1.00581 -3.13347 1.12657 3.13068 -1.03522 1.00698 -1.03145 1.08584 3.12803 1.00569 3.12298 -1.11801 -3.13891 -1.00958 1.01374 -1.01320 1.11613 3.13945 1.01001 3.13934 -1.12053 1.27454 -2.91044 -0.87413 -0.84379 1.25441 -2.99247 -2.88107 -0.78287 1.25344 3.13974 -1.01110 1.00785 1.01010 -3.14073 -1.12178 -1.01083 1.12152 3.14046 0.20191 -2.96175 -1.91529 1.20424 2.35815 -0.80551 1.03585 -1.05032 3.13458 -1.09252 3.10449 1.00620 -3.12015 1.07687 -1.02143 -0.26941 2.85562 2.89475 -0.26342 -0.04444 3.11756 3.11338 -0.00780 -3.11132 0.01631 0.01456 -3.14100 -3.12380 0.01899 -0.00281 3.13997 3.13063 -0.01060 0.00305 -3.13819 3.14145 0.00074 -0.00047 -3.14119 0.00708 -3.13541 -3.13570 0.00500 0.00004 0.00003 -0.00003 0.00005 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 -0.00001 -0.00009 0.00005 0.00000 -0.00002 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 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 0.00001 -0.00001 -0.00001 0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00003 0.00010 0.00005 -0.00006 -0.00009 -0.00009 -0.00003 -0.00007 -0.00006 -0.00006 -0.00009 -0.00009 -0.00043 -0.00048 -0.00050 -0.00054 -0.00053 -0.00057 0.00009 0.00007 0.00008 0.00011 0.00009 0.00010 0.00009 0.00007 0.00009 0.00107 0.00102 0.00112 0.00106 -0.00016 -0.00015 -0.00010 -0.00010 0.00007 0.00009 0.00002 0.00004 0.00010 0.00014 0.00010 0.00013 -0.00010 0.00007 -0.00013 0.00004 0.00009 -0.00001 -0.00007 -0.00017 -0.00001 0.00009 -0.00005 0.00006 0.00011 0.00008 -0.00003 0.00015 -0.00001 0.00000 -0.00009 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00014 -0.00006 -0.00005 -0.00002 -0.00003 -0.00003 0.00014 0.00004 -0.00014 -0.00001 -0.00004 -0.00004 -0.00041 -0.00003 -0.00003 -0.00003 -0.00016 0.00016 -0.00004 -0.00009 -0.00009 -0.00003 0.00001 -0.00005 -0.00002 0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00005 0.00006 -0.00001 -0.00018 0.00009 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00012 -0.00028 -0.00035 0.00047 0.00027 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00024 -0.00003 0.00025 0.00002 -0.00003 0.00006 -0.00001 -0.00002 -0.00003 0.00013 -0.00014 0.00001 -0.00002 -0.00004 0.00006 -0.00008 -0.00004 0.00012 -0.00002 -0.00003 0.00005 -0.00005 0.00004 0.00001 0.00000 -0.00013 0.00013 -0.00072 -0.00060 0.00097 0.00083 -0.00079 -0.00082 -0.00077 -0.00080 -0.00083 -0.00078 -0.00074 -0.00077 -0.00072 -0.00069 -0.00067 -0.00050 -0.00071 -0.00068 -0.00051 -0.00072 -0.00069 -0.00053 0.00017 0.00017 0.00017 0.00020 0.00020 0.00020 0.00014 0.00015 0.00014 -0.00020 -0.00071 -0.00062 -0.00026 -0.00077 -0.00068 -0.00026 -0.00077 -0.00068 -0.00014 -0.00015 -0.00016 -0.00013 -0.00014 -0.00015 -0.00012 -0.00013 -0.00014 0.00042 -0.00020 0.00079 0.00017 0.00042 -0.00019 0.00022 0.00024 0.00025 0.00022 0.00024 0.00025 0.00022 0.00024 0.00025 0.00159 0.00129 0.00222 0.00192 -0.00018 -0.00029 0.00011 0.00000 0.00023 0.00027 -0.00005 -0.00001 -0.00009 -0.00013 0.00003 -0.00002 -0.00007 0.00008 -0.00012 0.00004 0.00009 0.00008 -0.00005 -0.00007 0.00000 0.00001 0.00004 0.00006 2.38727 2.64258 1.87408 2.66186 1.86892 2.91954 2.92100 2.09182 2.09979 2.92011 2.09736 2.09940 2.91489 2.09090 2.09539 2.92159 2.09757 2.09863 2.91871 2.09985 2.09504 2.91794 2.09664 2.09604 2.84241 2.09131 2.09094 2.08963 2.70374 2.69528 2.68394 2.65992 2.07047 2.67184 2.65249 2.07483 2.06632 1.91983 1.93820 1.96636 1.90718 1.90647 1.90376 1.91066 1.86675 1.97832 1.90304 1.90978 1.90652 1.90637 1.85581 1.98014 1.90070 1.90716 1.89878 1.89999 1.87421 1.97702 1.90685 1.90954 1.90634 1.90576 1.85432 1.97524 1.91288 1.92512 1.87916 1.91215 1.85489 1.97285 1.90491 1.90383 1.91198 1.91226 1.85421 2.09542 2.13229 2.05524 1.93661 1.93641 1.94759 1.87750 1.88159 1.88133 2.14250 2.08920 2.05136 2.08555 2.10156 2.09590 2.12711 2.07513 2.08086 2.15514 2.03415 2.09389 2.11718 2.08421 2.08179 2.08084 2.08236 2.11998 -3.09608 0.02514 -0.00400 3.13710 -3.13394 1.02156 -1.00154 1.03015 -1.09754 -3.12064 -1.00655 -3.13424 1.12584 3.12999 -1.03589 1.00647 -1.03215 1.08516 3.12752 1.00498 3.12229 -1.11854 -3.13874 -1.00941 1.01391 -1.01300 1.11633 3.13965 1.01015 3.13949 -1.12038 1.27434 -2.91115 -0.87476 -0.84405 1.25364 -2.99315 -2.88133 -0.78364 1.25276 3.13960 -1.01125 1.00769 1.00998 -3.14087 -1.12193 -1.01095 1.12139 3.14032 0.20233 -2.96195 -1.91450 1.20442 2.35857 -0.80570 1.03607 -1.05008 3.13482 -1.09230 3.10473 1.00645 -3.11993 1.07711 -1.02117 -0.26782 2.85691 2.89696 -0.26149 -0.04462 3.11727 3.11349 -0.00780 -3.11109 0.01658 0.01451 -3.14101 -3.12388 0.01885 -0.00278 3.13995 3.13056 -0.01052 0.00293 -3.13815 3.14154 0.00081 -0.00052 -3.14125 0.00708 -3.13539 -3.13565 0.00506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.005658 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.543801e-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 R37 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 14 15 16 16 17 10 13 36 15 37 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 32 13 14 16 15 33 17 17 34 35 1.2632 1.3984 0.9917 1.4085 0.989 1.545 1.5458 1.107 1.1112 1.5453 1.1099 1.111 1.5424 1.1065 1.1089 1.5461 1.11 1.1106 1.5444 1.1112 1.1087 1.5441 1.1095 1.1092 1.5044 1.1067 1.1065 1.1058 1.4308 1.4262 1.4203 1.4076 1.0957 1.4139 1.4036 1.098 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 1 1 8 9 9 9 30 30 31 10 10 13 2 2 12 12 12 15 3 3 14 13 13 17 15 15 16 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 36 37 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 8 12 12 30 31 32 31 32 32 13 14 14 12 16 16 15 33 33 14 17 17 17 34 34 16 35 35 109.9945 111.0507 112.6628 109.275 109.2332 109.0767 109.4711 106.959 113.3456 109.0362 109.4226 109.2365 109.2282 106.3319 113.4535 108.8995 109.2686 108.7921 108.8715 107.3791 113.2739 109.2558 109.4071 109.2251 109.1929 106.2448 113.171 109.6069 110.3173 107.6878 109.531 106.2619 113.0352 109.1437 109.0826 109.5495 109.5632 106.2382 120.0725 122.1729 117.742 110.9588 110.9496 111.5851 107.5738 107.8084 107.794 122.749 119.7104 117.5341 119.4942 120.413 120.0824 121.879 118.8989 119.2174 123.482 116.55 119.968 121.3083 119.4145 119.2772 119.2232 119.318 121.4588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 36 36 37 37 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 26 26 27 27 7 7 7 28 28 28 29 29 29 1 1 8 8 10 10 14 14 10 10 13 13 2 2 12 12 12 12 33 33 3 3 14 14 13 13 34 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 15 15 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 12 16 14 17 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 1 12 1 12 1 12 30 31 32 30 31 32 30 31 32 13 14 13 14 2 16 2 16 15 33 15 33 17 34 17 34 3 17 3 17 16 35 16 35 15 35 15 -177.3513 1.4751 -0.2852 179.695 -179.5162 58.5779 -57.3398 59.0689 -62.8371 -178.7547 -57.6288 -179.5348 64.5476 179.3748 -59.3137 57.6955 -59.0976 62.2139 179.2231 57.622 178.9336 -64.0572 -179.8463 -57.8445 58.0832 -58.0522 63.9496 179.8773 57.8691 179.8709 -64.2014 73.0258 -166.7559 -50.0841 -48.3458 71.8724 -171.4558 -165.0734 -44.8552 71.8167 179.8936 -57.9318 57.7454 57.8746 -179.9508 -64.2735 -57.9165 64.2581 179.9354 11.5685 -169.6957 -109.7378 68.9979 135.1119 -46.1523 59.3501 -60.1786 179.598 -62.597 177.8742 57.6508 -178.7713 61.7 -58.5234 -15.4359 163.6148 165.8567 -15.0926 -2.5465 178.6232 178.3833 -0.447 -178.2653 0.9345 0.8343 -179.9659 -178.9803 1.0878 -0.1608 179.9073 179.372 -0.6076 0.1747 -179.8049 179.992 0.0422 -0.027 -179.9768 0.4057 -179.6456 -179.6623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:11,9,7,5,4,6,8,17,16,14,15,12,10,13,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:37O1OOCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s12;s12;s3s14;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.645995 0.000000 5.871263 5.513868 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-12.2273 3.7199 -1.1999 -1.3548 -48.8479 -24.1059 0.7838 -83.1982 -10.3502 22.9318 -11.9192 4.6268 5.0973 0.6660 -8549.3643 -884.6364 -654.0795 174.4177 9.7999 62.7310 -69.4780 14.2089 -7.3088 -1382.6308 -1517.5406 -274.0512 -24.3047 36.7504 14.8600 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 0 216.1479999999999 AuxInfo=1/0/N:11,9,7,5,4,6,8,17,16,14,15,12,10,13,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:37O1OOCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s12;s12;s3s14;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.719393 0.000000 6.138531 5.637029 0.000000 3.261808 5.440999 7.497677 0.000000 4.396845 6.689712 9.009728 1.544952 0.000000 2.814438 5.301364 6.750945 1.545778 2.572285 0.000000 5.369408 7.290407 9.934193 2.582023 1.545269 3.958967 0.000000 2.436455 4.446065 5.218415 2.581929 3.957121 1.542418 5.163761 0.000000 6.646406 8.657353 11.416332 3.965127 2.581880 5.154128 1.546053 6.505743 0.000000 1.263233 2.934012 5.014488 3.240130 4.629066 2.576627 5.662660 1.544439 7.046698 0.000000 7.762381 9.481166 12.424893 5.159390 3.961157 6.498892 2.577371 7.741097 1.544115 8.177494 0.000000 2.425411 2.443944 3.784607 4.534110 6.006062 3.953498 6.916155 2.609867 8.367326 1.504355 9.398441 0.000000 2.969743 1.398351 4.239198 5.482902 6.897819 5.123187 7.634498 3.935820 9.080922 2.576672 9.985539 1.430847 0.000000 3.679083 3.725408 2.480498 5.225977 6.734578 4.484944 7.705693 2.952772 9.170280 2.534522 10.230928 1.426192 2.442959 0.000000 4.883422 4.230211 1.408516 6.559105 8.085916 5.886828 8.979187 4.354035 10.471976 3.841394 11.464831 2.477071 2.832051 1.407619 0.000000 4.378229 2.446110 3.690680 6.766565 8.225500 6.386995 8.921419 5.069275 10.398456 3.868011 11.250978 2.470194 1.420298 2.802303 2.430454 0.000000 5.170638 3.734990 2.400695 7.238466 8.757577 6.718279 9.533574 5.250078 11.039051 4.370744 11.940486 2.867156 2.461572 2.443112 1.413897 1.403635 0.000000 2.679003 4.597111 7.420927 1.106958 2.177456 2.175611 2.818652 2.816719 4.257384 2.907139 5.285353 4.134425 4.843355 5.065714 6.336819 6.162712 6.813410 0.000000 3.953984 5.804659 7.243469 1.111176 2.180047 2.183855 2.808375 2.813054 4.252423 3.638023 5.275688 4.690785 5.678424 5.171229 6.422335 6.835500 7.167780 1.782591 0.000000 4.230674 6.646619 9.406241 2.176535 1.109891 2.799613 2.179413 4.242745 2.810658 4.717765 4.249255 6.178790 6.994498 7.034445 8.408529 8.380499 9.013050 2.520977 3.093463 0.000000 5.131033 7.536887 9.269918 2.182353 1.110975 2.796326 2.180111 4.236713 2.809520 5.199021 4.249686 6.566083 7.600766 7.112555 8.476526 8.892284 9.288808 3.094541 2.540476 1.777527 0.000000 2.537036 5.235524 7.265967 2.172964 2.802213 1.106491 4.244830 2.168625 5.272941 2.723798 6.677223 4.202292 5.242218 4.916954 6.315489 6.575313 7.039271 2.510755 3.091937 2.572466 3.126400 0.000000 3.867864 6.340304 7.101694 2.179511 2.796088 1.108860 4.238377 2.171411 5.263072 3.505699 6.668620 4.767760 6.041243 5.042241 6.419635 7.230307 7.403155 3.090118 2.538043 3.121967 2.560713 1.785176 0.000000 5.044534 6.687397 9.877799 2.810037 2.179745 4.251631 1.110001 5.290251 2.180034 5.484547 2.804068 6.664554 7.191739 7.600757 8.819930 8.474217 9.216317 2.591774 3.129560 2.533079 3.095590 4.438365 4.777892 0.000000 5.819632 7.570635 9.746884 2.814509 2.182123 4.250614 1.110562 5.285585 2.180034 5.902899 2.804112 7.023784 7.780675 7.672042 8.883355 8.978440 9.484207 3.151008 2.583323 3.096585 2.537778 4.782286 4.433708 1.776272 0.000000 3.069678 4.998283 4.929134 3.521342 4.742724 2.182658 6.069431 1.111170 7.321072 2.159356 8.633464 2.924280 4.317975 2.903723 4.246311 5.310616 5.295485 3.866504 3.754462 4.939675 4.844252 2.582904 2.410453 6.283156 6.209215 0.000000 3.224653 4.771712 4.837294 2.768521 4.224937 2.189950 5.238422 1.108720 6.656108 2.181625 7.777294 2.788758 4.103734 2.813945 4.105852 5.070654 5.086430 3.060575 2.542915 4.757309 4.444340 3.090032 2.593668 5.399612 5.125586 1.775933 0.000000 7.150280 9.324228 11.619075 4.251070 2.808309 5.266565 2.178616 6.676217 1.109513 7.430231 2.182170 8.774476 9.622261 9.447758 10.772764 10.929923 11.461358 4.788583 4.444681 3.133151 2.578493 5.449548 5.139188 3.093825 2.533652 7.384102 6.794041 0.000000 6.534792 8.622400 11.728245 4.247354 2.805763 5.266709 2.177590 6.679186 1.109199 7.101957 2.182113 8.489126 9.152237 9.389243 10.719786 10.519228 11.240084 4.440115 4.781827 2.577567 3.128102 5.150024 5.438066 2.532873 3.093191 7.445659 7.002158 1.774714 0.000000 8.114556 9.732641 12.313743 5.315743 4.282419 6.715129 2.840754 7.859367 2.198082 8.381908 1.106692 9.515008 10.133986 10.243408 11.427914 11.332827 11.938628 5.505836 5.197389 4.812445 4.473262 7.063300 6.827520 3.160873 2.614074 8.767969 7.739371 2.551164 3.108496 0.000000 7.582473 9.068807 12.427662 5.320298 4.285392 6.721168 2.846987 7.869512 2.197815 8.099203 1.106492 9.260727 9.696670 10.198867 11.388088 10.946004 11.736156 5.212908 5.498986 4.471177 4.815561 6.838129 7.061118 2.621308 3.171268 8.826843 7.932468 3.108227 2.545101 1.785652 0.000000 8.678409 10.471745 13.454249 6.099394 4.781054 7.351994 3.541192 8.668847 2.205312 9.138798 1.105802 10.405385 11.006074 11.242195 12.500241 12.293625 12.993234 6.274211 6.265014 4.939539 4.936602 7.456076 7.444269 3.822572 3.819131 9.512445 8.751915 2.528344 2.533890 1.787768 1.787443 0.000000 3.961116 4.614753 2.728262 4.947669 6.407863 4.049281 7.478403 2.532346 8.898535 2.723588 10.030772 2.178289 3.437094 1.095694 2.165092 3.897946 3.431203 5.024045 4.828092 6.768168 6.623824 4.593754 4.391931 7.532415 7.402507 2.239517 2.298753 9.051770 9.157478 10.011966 10.117144 11.011266 0.000000 5.066626 2.679151 4.563334 7.569596 8.981798 7.292605 9.579869 6.052676 11.036670 4.753461 11.807663 3.461369 2.180503 3.900276 3.424160 1.097983 2.164054 6.861388 7.669162 9.091102 9.721530 7.416119 8.190539 9.031921 9.663665 6.343642 6.079207 11.643058 11.123969 11.911448 11.412953 12.848387 4.995914 0.000000 6.248857 4.626999 2.597054 8.298304 9.824291 7.789480 10.567615 6.305571 12.083215 5.463817 12.948682 3.960509 3.458762 3.428802 2.169984 2.183542 1.093463 7.872026 8.178759 10.099380 10.345915 8.124955 8.443415 10.237041 10.478233 6.302834 6.086724 12.507267 12.305284 12.913353 12.728025 14.011614 4.325145 2.511379 0.000000 3.679598 0.991737 6.030735 6.351726 7.569323 6.283175 8.068515 5.420526 9.418131 3.917265 10.150872 3.271304 1.971624 4.413636 4.658277 2.474006 3.872605 5.456667 6.682366 7.515492 8.453205 6.206674 7.326780 7.386865 8.336487 5.953880 5.689485 10.138900 9.373626 10.398692 9.660272 11.141262 5.387932 2.274484 4.591211 0.000000 6.173899 6.098976 0.988997 7.210187 8.679717 6.379425 9.667414 4.890720 11.112903 4.977727 12.172184 3.971508 4.715967 2.552685 1.990668 4.415965 3.244372 7.278691 6.916916 9.113313 8.828770 6.953604 6.588663 9.720353 9.453327 4.483424 4.464102 11.226079 11.450900 12.040758 12.261521 13.176387 2.377467 5.372640 3.569622 6.613992 0.000000 0.9673134 0.1414961 0.1325900 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= 200 200 200 200 200 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 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= 10153 NPrTT= 51138 LenC2= 8448 LenP2D= 26751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.36D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.697756547595 -769.753406634418 -0.055650086823 -770.008287874457 -0.254881240039 -767.186506749269 2.821781125188 -769.823212570778 -2.636705821509 -770.112539770502 -0.289327199723 -770.125411308482 -0.012871537980 -770.127375754941 -0.001964446460 -770.127723565962 -0.000347811020 -770.127732996721 -0.000009430760 -770.127784912691 -0.000051915970 -770.127784467780 0.000000444911 -770.127785230160 -0.000000762380 -770.127785243402 -0.000000013242 -770.127785256703 -0.000000013301 -770.127785257900 -0.000000001197 -770.127785257999 -0.000000000099 -770.127785258021 -0.000000000022 -770.127785258 18 7.675286020472e+02 -4.115098329302e+03 1.418361856196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88999871e-01 2.77406501e-01 -8.72248088e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026208174 -0.014641021 0.042207344 0.025401661 -0.003408835 0.013658446 -0.029563924 0.006247044 -0.017965228 0.002674160 0.006426701 0.005398091 -0.005984912 -0.006531899 -0.005580139 -0.002733253 -0.003809836 0.002875043 0.004864251 0.007975430 0.005882246 0.004307371 -0.000345758 -0.003552252 -0.001968910 -0.004619350 -0.003270084 -0.015507852 0.010746793 -0.023492057 0.006861201 -0.001311899 -0.000174750 0.039435882 0.026025456 0.013957249 -0.019342253 -0.019734114 -0.004267721 -0.016697642 0.001874284 -0.011258625 0.011035969 -0.003326001 0.007804605 -0.011981901 -0.000063528 -0.007310949 -0.010746297 -0.010648321 -0.004922503 -0.003422294 -0.005310402 0.003034640 -0.001516662 -0.000189139 -0.008669582 0.001573239 0.000257832 0.007463920 0.003320943 0.007295369 -0.002192310 0.000898897 -0.000969702 0.006311536 0.002729913 0.006558494 -0.002454381 -0.002608203 -0.006963314 0.002088737 -0.001878951 -0.000497313 -0.007752538 -0.005128511 0.008145519 0.002146108 -0.004459723 0.002077354 -0.006067165 0.001495585 0.007948263 -0.001234507 0.001069502 0.001316962 0.007857298 -0.001145030 -0.000725203 -0.007246075 -0.001731407 -0.007027086 0.001504774 0.008185378 -0.001858441 -0.000733652 0.004901776 0.006172437 0.000939944 -0.001437850 -0.007343637 0.000139500 -0.004831662 0.000745978 -0.002967223 -0.002689203 -0.016005300 0.000182550 0.000412537 0.015516187 -0.002340290 0.042207344 0.010394945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -770.146641683491 -770.146670366248 -0.000028682757 -770.146669685582 0.000000680666 -770.146670559824 -0.000000874242 -770.146670569129 -0.000000009305 -770.146670583317 -0.000000014188 -770.146670583555 -0.000000000238 -770.146670583606 -0.000000000051 -770.146670583618 -0.000000000012 -770.146670584 9 7.662554488323e+02 -4.050451378948e+03 1.386862343808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85911 0.97837 0.87170 1.22094 1.14307 0.99607 0.36855 0.33422 0.28299 1.13235 0.85936 0.95498 0.89962 1.18788 1.00311 1.25368 0.40187 0.21640 0.46972 1.13231 0.85944 0.94817 0.90085 1.17759 1.01969 1.25659 0.41946 0.23901 0.48201 1.17430 0.81423 0.72398 0.61751 0.86216 0.90243 0.89040 0.06285 0.17900 0.15868 1.17431 0.81422 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0.80536 0.15824 0.07230 0.19635 0.51298 0.25158 0.51407 0.30912 0.51317 0.29135 0.51379 0.30801 0.50981 0.26444 0.51411 0.29431 0.51325 0.29445 0.51365 0.30287 0.50865 0.26413 0.50964 0.26145 0.51429 0.29332 0.51412 0.28930 0.51102 0.28067 0.51093 0.27810 0.51150 0.27460 0.51601 0.23715 0.51264 0.26596 0.51034 0.23158 0.48549 0.16062 0.48474 0.16060 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 C C H H H H H H H H H H H H H H H H H H H H -0.187582 -0.378948 -0.435122 -0.385533 -0.361756 -0.398779 -0.356521 -0.541520 -0.355822 0.122186 -0.697382 0.272955 0.135647 -0.496845 0.271614 -0.366722 -0.332096 0.235435 0.176814 0.195485 0.178204 0.225748 0.191588 0.192303 0.183478 0.227221 0.228915 0.192392 0.196582 0.208306 0.210977 0.213900 0.246845 0.221394 0.258083 0.353892 0.354664 0.00000 -8.42982449e-01 3.70568028e-01 -7.55302694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1426 0.9419 -1.9198 3.0272 -101.7264 -86.1226 -109.5768 7.3417 -2.1470 -3.1440 -2.5844 13.0193 -10.4349 7.3417 -2.1470 -3.1440 -54.5730 -14.4922 7.0248 -81.0322 -37.1926 25.8947 -10.7164 9.3693 6.0447 13.0816 -9778.2108 -791.5922 -554.1753 244.0893 50.1683 23.0727 -7.6904 80.5646 75.1379 -1552.9655 -1725.6204 -238.7347 -31.7864 33.0731 -12.9134 0 -770.1466706 4.278E-9 3.034E-5 -1.9214607,9.6795348,-7.7580742,5.4583727,-1.5962433,-2.337496 C01 [X(C14H20O3)] -0.8429824 0.370568 -0.7553027 @ 0.000018786 -0.000013006 0.000032523 -0.000007093 -0.000050926 -0.000015673 -0.000022309 0.000060977 -0.000003959 -0.000025229 0.000009151 0.000007792 0.000006164 -0.000002223 0.000005623 0.000052784 0.000000582 0.000010062 -0.000002882 -0.000004441 -0.000000962 -0.000025870 0.000010615 -0.000043845 0.000002003 0.000002438 0.000011716 -0.000124687 0.000000169 -0.000074501 0.000004152 0.000002172 -0.000002676 0.000044117 -0.000132124 0.000072664 0.000024452 0.000114832 -0.000027571 -0.000019778 0.000092911 -0.000031340 0.000026258 -0.000076487 0.000024610 0.000009700 -0.000033915 0.000010282 0.000004466 0.000014216 -0.000012832 0.000008231 0.000007377 -0.000005736 0.000000592 0.000001488 0.000014938 -0.000001726 0.000002258 -0.000008461 -0.000002405 -0.000014771 0.000002248 -0.000006070 -0.000003229 -0.000013913 -0.000012142 -0.000012949 0.000002309 0.000002801 0.000011608 -0.000001920 0.000006078 0.000002293 0.000014009 -0.000000324 -0.000006836 0.000028990 0.000030573 0.000006527 0.000029804 -0.000003612 -0.000013639 0.000002129 -0.000003960 -0.000000132 -0.000012704 0.000005604 0.000000682 0.000012327 0.000003374 0.000011275 -0.000003832 -0.000006876 -0.000007023 -0.000004244 -0.000005430 -0.000025316 0.000005032 0.000002688 0.000016995 -0.000012429 0.000005088 0.000017808 -0.000005780 0.000014678 0.000018665 0.000008535 -0.000002195 -0.000008025 -0.000013214 216.1479999999999 AuxInfo=1/0/N:11,9,7,5,4,6,8,17,16,14,15,12,10,13,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:37O1OOCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s12;s12;s3s14;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000078415 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,17,16,14,15,12,10,13,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:37O1OOCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s12;s12;s3s14;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23684.inp" -scrdir="/scratch/" chk=000078415-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078415 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 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 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000165 0.000039 0.088076 0.028399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.751248e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.1869404054 210 488 210 64 64 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 0 216.1479999999999 AuxInfo=1/0/N:11,9,7,5,4,6,8,17,16,14,15,12,10,13,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:37O1OOCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s12;s12;s3s14;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.719393 0.000000 6.138531 5.637028 0.000000 3.261809 5.440999 7.497677 0.000000 4.396845 6.689712 9.009728 1.544952 0.000000 2.814439 5.301365 6.750944 1.545778 2.572286 0.000000 5.369408 7.290407 9.934193 2.582023 1.545268 3.958968 0.000000 2.436455 4.446066 5.218415 2.581929 3.957121 1.542417 5.163761 0.000000 6.646406 8.657354 11.416332 3.965127 2.581880 5.154129 1.546054 6.505743 0.000000 1.263232 2.934011 5.014488 3.240130 4.629067 2.576627 5.662660 1.544440 7.046698 0.000000 7.762382 9.481167 12.424893 5.159390 3.961157 6.498893 2.577371 7.741097 1.544116 8.177494 0.000000 2.425411 2.443944 3.784606 4.534110 6.006062 3.953497 6.916155 2.609867 8.367326 1.504355 9.398442 0.000000 2.969743 1.398351 4.239197 5.482902 6.897819 5.123187 7.634498 3.935821 9.080922 2.576671 9.985539 1.430847 0.000000 3.679083 3.725408 2.480497 5.225978 6.734578 4.484944 7.705694 2.952772 9.170281 2.534522 10.230928 1.426193 2.442960 0.000000 4.883422 4.230211 1.408515 6.559106 8.085916 5.886828 8.979187 4.354036 10.471977 3.841394 11.464832 2.477072 2.832052 1.407619 0.000000 4.378228 2.446110 3.690679 6.766565 8.225499 6.386995 8.921418 5.069275 10.398456 3.868011 11.250978 2.470193 1.420298 2.802302 2.430454 0.000000 5.170637 3.734990 2.400695 7.238466 8.757577 6.718279 9.533574 5.250078 11.039051 4.370744 11.940486 2.867155 2.461572 2.443112 1.413897 1.403635 0.000000 2.679003 4.597111 7.420926 1.106957 2.177455 2.175611 2.818652 2.816719 4.257384 2.907139 5.285353 4.134425 4.843355 5.065714 6.336819 6.162711 6.813409 0.000000 3.953984 5.804659 7.243469 1.111175 2.180047 2.183854 2.808375 2.813053 4.252423 3.638023 5.275688 4.690785 5.678424 5.171229 6.422336 6.835500 7.167780 1.782590 0.000000 4.230674 6.646618 9.406241 2.176534 1.109891 2.799613 2.179413 4.242745 2.810659 4.717765 4.249256 6.178789 6.994497 7.034445 8.408529 8.380498 9.013049 2.520976 3.093463 0.000000 5.131033 7.536887 9.269917 2.182353 1.110976 2.796326 2.180112 4.236712 2.809520 5.199021 4.249687 6.566083 7.600766 7.112556 8.476526 8.892283 9.288808 3.094541 2.540476 1.777527 0.000000 2.537037 5.235525 7.265968 2.172964 2.802214 1.106492 4.244831 2.168625 5.272941 2.723799 6.677224 4.202293 5.242219 4.916955 6.315489 6.575313 7.039271 2.510755 3.091937 2.572466 3.126400 0.000000 3.867864 6.340304 7.101694 2.179511 2.796089 1.108859 4.238377 2.171410 5.263072 3.505699 6.668621 4.767760 6.041243 5.042241 6.419635 7.230306 7.403154 3.090117 2.538042 3.121967 2.560713 1.785175 0.000000 5.044534 6.687397 9.877799 2.810037 2.179745 4.251632 1.110000 5.290251 2.180034 5.484548 2.804068 6.664554 7.191739 7.600758 8.819931 8.474217 9.216317 2.591774 3.129560 2.533079 3.095590 4.438365 4.777892 0.000000 5.819632 7.570635 9.746883 2.814508 2.182123 4.250613 1.110562 5.285585 2.180035 5.902899 2.804113 7.023784 7.780674 7.672042 8.883355 8.978439 9.484206 3.151008 2.583323 3.096585 2.537778 4.782285 4.433707 1.776271 0.000000 3.069679 4.998284 4.929134 3.521342 4.742724 2.182658 6.069431 1.111170 7.321072 2.159357 8.633464 2.924281 4.317976 2.903724 4.246311 5.310616 5.295485 3.866504 3.754462 4.939675 4.844251 2.582904 2.410453 6.283157 6.209214 0.000000 3.224653 4.771712 4.837295 2.768521 4.224937 2.189949 5.238422 1.108720 6.656107 2.181626 7.777294 2.788758 4.103734 2.813946 4.105853 5.070653 5.086430 3.060575 2.542914 4.757308 4.444340 3.090032 2.593668 5.399611 5.125585 1.775934 0.000000 7.150280 9.324228 11.619075 4.251070 2.808309 5.266565 2.178617 6.676217 1.109512 7.430231 2.182170 8.774477 9.622261 9.447758 10.772765 10.929922 11.461358 4.788583 4.444681 3.133152 2.578494 5.449547 5.139189 3.093825 2.533652 7.384102 6.794041 0.000000 6.534793 8.622400 11.728245 4.247354 2.805763 5.266710 2.177590 6.679186 1.109198 7.101958 2.182113 8.489126 9.152238 9.389244 10.719787 10.519227 11.240084 4.440115 4.781826 2.577567 3.128102 5.150024 5.438066 2.532873 3.093191 7.445659 7.002158 1.774713 0.000000 8.114556 9.732641 12.313742 5.315742 4.282418 6.715129 2.840753 7.859367 2.198082 8.381907 1.106692 9.515008 10.133986 10.243408 11.427914 11.332826 11.938627 5.505836 5.197389 4.812445 4.473262 7.063300 6.827520 3.160872 2.614074 8.767969 7.739370 2.551164 3.108495 0.000000 7.582473 9.068807 12.427662 5.320298 4.285392 6.721168 2.846987 7.869512 2.197815 8.099203 1.106492 9.260726 9.696670 10.198867 11.388088 10.946004 11.736156 5.212908 5.498985 4.471177 4.815561 6.838128 7.061118 2.621307 3.171269 8.826843 7.932468 3.108227 2.545101 1.785652 0.000000 8.678409 10.471745 13.454248 6.099393 4.781054 7.351994 3.541192 8.668847 2.205311 9.138798 1.105802 10.405385 11.006073 11.242195 12.500241 12.293624 12.993233 6.274211 6.265014 4.939539 4.936602 7.456076 7.444269 3.822571 3.819131 9.512444 8.751914 2.528343 2.533890 1.787768 1.787443 0.000000 3.961116 4.614753 2.728261 4.947669 6.407863 4.049281 7.478403 2.532347 8.898536 2.723589 10.030772 2.178288 3.437094 1.095694 2.165092 3.897945 3.431202 5.024045 4.828092 6.768168 6.623824 4.593755 4.391931 7.532415 7.402507 2.239517 2.298754 9.051771 9.157478 10.011966 10.117144 11.011266 0.000000 5.066625 2.679151 4.563334 7.569596 8.981798 7.292605 9.579869 6.052677 11.036671 4.753461 11.807663 3.461369 2.180503 3.900275 3.424160 1.097983 2.164054 6.861388 7.669162 9.091101 9.721530 7.416120 8.190539 9.031922 9.663665 6.343643 6.079207 11.643058 11.123970 11.911448 11.412953 12.848387 4.995913 0.000000 6.248856 4.626999 2.597054 8.298304 9.824291 7.789480 10.567615 6.305572 12.083215 5.463817 12.948683 3.960509 3.458762 3.428801 2.169984 2.183542 1.093464 7.872026 8.178760 10.099380 10.345915 8.124956 8.443415 10.237042 10.478233 6.302834 6.086725 12.507268 12.305284 12.913352 12.728025 14.011614 4.325145 2.511379 0.000000 3.679598 0.991738 6.030734 6.351726 7.569323 6.283176 8.068516 5.420527 9.418131 3.917265 10.150872 3.271304 1.971624 4.413636 4.658277 2.474006 3.872604 5.456668 6.682366 7.515492 8.453206 6.206675 7.326780 7.386866 8.336487 5.953881 5.689485 10.138901 9.373626 10.398692 9.660272 11.141262 5.387932 2.274483 4.591210 0.000000 6.173898 6.098976 0.988997 7.210187 8.679717 6.379424 9.667414 4.890720 11.112903 4.977727 12.172184 3.971508 4.715967 2.552685 1.990667 4.415965 3.244372 7.278690 6.916916 9.113312 8.828770 6.953604 6.588663 9.720353 9.453326 4.483424 4.464103 11.226079 11.450900 12.040758 12.261521 13.176386 2.377467 5.372640 3.569622 6.613991 0.000000 C14H20O3 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 0 216.1479999999999 AuxInfo=1/0/N:11,9,7,5,4,6,8,17,16,14,15,12,10,13,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:37O1OOCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s12;s12;s3s14;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9673134 0.1414961 0.1325900 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= 10153 NPrTT= 51138 LenC2= 8448 LenP2D= 26751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.36D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.737259644435 -769.874130050526 -0.136870406091 -769.979149398086 -0.105019347560 -767.367120643203 2.612028754883 -769.858902376542 -2.491781733339 -770.120557980085 -0.261655603543 -770.140556954034 -0.019998973949 -770.146027492973 -0.005470538940 -770.146612068891 -0.000584575917 -770.146633402878 -0.000021333987 -770.146635315628 -0.000001912750 -770.146668679183 -0.000033363556 -770.146668820266 -0.000000141083 -770.146668809651 0.000000010615 -770.146668881329 -0.000000071678 -770.146668886981 -0.000000005651 -770.146668887450 -0.000000000469 -770.146668887519 -0.000000000070 -770.146668887507 0.000000000012 -770.146668888 19 7.662553238039e+02 -4.050451179318e+03 1.386862246221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 402653184 MDV= 157066299 LenX= 157066299 LenY= 157021758 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= 22155 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140859. 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= 22155 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= 9.34D-15 1.00D-09 XBig12= 3.63D+02 9.83D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.43D+02 1.86D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 3.91D-01 6.55D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 3.47D-04 1.80D-03. 59 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 3.87D-08 1.42D-05. 5 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 2.55D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.18D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.970 -2.601 169.375 -24.916 1.250 112.368 339.435 -19.390 343.901 -75.092 20.545 196.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1986.400S 2017-06-13T11:07:48.000+02:00 -18.80159 -18.79890 -18.74415 -9.98366 -9.98321 -9.97842 -9.93041 -9.92645 -9.92626 -9.92533 -9.90224 -9.88467 -9.88042 -9.87703 -9.87686 -9.87643 -9.87295 -0.98120 -0.97878 -0.93992 -0.79190 -0.72505 -0.71285 -0.69709 -0.68376 -0.66060 -0.61463 -0.59604 -0.57802 -0.54703 -0.52041 -0.51174 -0.50275 -0.50156 -0.46782 -0.44309 -0.42420 -0.40856 -0.40748 -0.40381 -0.39881 -0.37954 -0.37663 -0.36977 -0.35521 -0.34941 -0.34789 -0.34395 -0.32795 -0.32215 -0.31983 -0.31546 -0.30938 -0.30220 -0.29297 -0.28369 -0.27161 -0.26974 -0.26950 -0.26322 -0.25595 -0.24451 -0.19277 -0.18940 -0.09138 -0.03817 -0.00620 0.01601 0.03413 0.07006 0.08591 0.09569 0.09939 0.10215 0.11223 0.11890 0.13068 0.13803 0.14139 0.14983 0.15205 0.15516 0.15848 0.16312 0.17205 0.17432 0.18147 0.18653 0.18739 0.20027 0.20358 0.20873 0.21693 0.22042 0.23030 0.23612 0.24444 0.24587 0.24918 0.25408 0.26207 0.26579 0.26853 0.28062 0.28547 0.29539 0.30417 0.31076 0.31561 0.31960 0.32396 0.33843 0.34200 0.34534 0.35499 0.36221 0.36774 0.37061 0.37255 0.37944 0.38412 0.39633 0.40221 0.40937 0.42523 0.43003 0.43338 0.44667 0.46491 0.47372 0.47404 0.48859 0.48994 0.49644 0.50467 0.51623 0.52382 0.53417 0.54544 0.56144 0.57987 0.60484 0.62431 0.63774 0.66516 0.68343 0.69403 0.70545 0.71198 0.72985 0.74272 0.79515 0.81030 0.82147 0.84057 0.85235 0.87076 0.87778 0.91302 0.91875 0.94350 0.95438 0.96132 0.96896 0.98640 1.00345 1.00881 1.01817 1.03045 1.04718 1.08894 1.08951 1.09520 1.10974 1.12099 1.12481 1.13552 1.15546 1.16931 1.18021 1.18645 1.19390 1.21001 1.26158 1.28231 1.30110 1.35862 1.40146 1.44258 1.52004 1.67118 1.70759 1.75681 22.27798 22.50269 22.51072 22.55229 22.57649 22.60379 22.61996 22.64805 22.66240 22.67690 22.68722 22.69664 22.70504 22.76508 41.49666 41.52840 41.56216 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 C C H H H H H H H H H H H H H H H H H H H H -0.187607 -0.378952 -0.435111 -0.385614 -0.361799 -0.398723 -0.356540 -0.541536 -0.355853 0.122267 -0.697395 0.272857 0.135645 -0.496842 0.271617 -0.366699 -0.332038 0.235460 0.176835 0.195502 0.178224 0.225733 0.191592 0.192317 0.183493 0.227218 0.228906 0.192405 0.196596 0.208315 0.210983 0.213906 0.246836 0.221388 0.258067 0.353889 0.354657 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.187607 -0.025064 -0.080454 0.026681 0.011927 0.018602 0.019271 -0.085412 0.033149 0.122267 -0.064191 0.272857 0.135645 -0.250006 0.271617 -0.145311 -0.073971 0.00000 8.27882778e-01 -6.06294925e-01 -6.04668813e-01 2.15969690e+02 -2.60111975e+00 1.69374706e+02 -2.49155577e+01 1.24968428e+00 1.12368051e+02 -14.3296 -0.0009 -0.0007 -0.0005 4.6025 7.9104 14.8391 22.2013 25.0226 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 14.3953 22.0504 24.5734 45.3813 78.3915 101.4655 108.9301 116.3561 136.9390 145.4026 160.2789 227.9554 232.3344 243.3636 288.6455 314.9331 319.0248 350.9071 369.4776 370.9571 389.4886 406.2094 423.2388 453.7781 473.7568 505.8131 526.8003 602.7372 646.9353 694.9558 720.4461 723.2216 741.7872 759.7108 794.9927 806.4214 840.2727 864.8202 874.5811 892.7995 904.4224 930.8318 968.2659 981.8237 1003.1294 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