Gaussian 09 GINC-KIMIK2077 CBGUSER 000221664 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:10,7,5,15,13,14,11,12,4,8,6,9,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31OOO1CCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2;s4;s6;s1s3s6;s5;s8;s8;s11;s12;s13s14;s4;s5;s5;s6;s7;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20966.inp" -scrdir="/scratch/" chk=000221664.chk nprocshared=4 mem=3GB #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 000221664 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 4 9 6 31 9 5 7 16 10 17 18 8 9 19 20 21 22 11 12 23 24 25 13 26 14 27 15 28 15 29 30 1.4857 1.3607 1.4217 0.9929 1.208 1.5317 1.5165 1.1151 1.5247 1.109 1.1103 1.5125 1.5384 1.1211 1.0984 1.0991 1.0959 1.4026 1.3999 1.0958 1.0989 1.0956 1.3963 1.093 1.3982 1.0916 1.3997 1.0888 1.398 1.089 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 1 1 1 5 5 7 4 4 4 10 10 17 2 2 2 8 8 9 4 4 4 20 20 21 6 6 11 1 1 3 5 5 5 23 23 24 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 31 5 7 16 7 16 16 10 17 18 17 18 18 8 9 19 9 19 19 20 21 22 21 22 22 11 12 12 3 6 6 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 118.3585 110.5675 103.5037 107.0495 107.1091 115.7194 111.2341 111.4656 113.7532 108.6521 108.6887 110.1038 109.3259 106.0196 112.8491 107.5974 103.0994 110.9421 110.9353 111.1403 111.5351 111.1819 111.6033 107.0168 107.5741 107.7045 119.7016 120.1306 120.1364 123.963 109.6681 126.3689 111.8759 110.8255 111.2951 107.3501 107.5772 107.7152 119.7954 119.9346 120.27 119.8103 119.7817 120.4042 120.1452 119.8852 119.9696 120.1418 119.7924 120.0656 119.9672 119.9893 120.0433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 31 31 31 1 1 1 7 7 7 16 16 16 1 1 1 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 2 2 9 9 19 19 2 2 8 8 19 19 6 6 12 12 6 6 11 11 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 2 2 2 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 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 9 9 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 7 16 3 6 8 9 19 10 17 18 10 17 18 10 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 1 3 1 3 1 3 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 149.2696 -88.0151 31.6471 -1.3795 178.6578 73.1099 -49.6109 -167.1446 62.9082 -174.074 -59.1349 -53.859 69.1587 -175.9021 177.6106 -59.3717 55.5675 -48.008 71.3543 -168.3651 66.7522 -173.8855 -53.6049 -164.8312 -45.4689 74.8117 67.9177 -51.8533 -171.6997 -54.3022 -174.0731 66.0805 -170.3924 69.8367 -50.0097 -172.6174 9.4168 -51.7847 130.2495 72.2619 -105.7039 -151.5651 28.4734 84.5474 -95.4141 -39.3822 140.6563 -178.5685 1.4471 -0.6028 179.4128 178.6564 -0.6365 0.6995 -178.5934 0.12 -179.9104 -179.8956 0.0739 -0.3139 179.8508 178.9745 -0.8608 0.2643 -179.8717 -179.7052 0.1587 -0.1672 179.9689 179.6677 -0.1962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6910 LenP2D= 22911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.20D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00342 0.00367 0.00446 0.00620 0.00790 0.01138 0.01501 0.02058 0.02103 0.02104 0.02108 0.02112 0.02114 0.02120 0.02129 0.02690 0.03447 0.03956 0.04195 0.04832 0.05034 0.05495 0.05627 0.05639 0.05772 0.05964 0.06689 0.08104 0.08231 0.08849 0.12424 0.15268 0.15605 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16009 0.16046 0.16110 0.16433 0.18106 0.18720 0.19543 0.20373 0.21977 0.22045 0.22165 0.23018 0.24040 0.25325 0.25718 0.26567 0.29409 0.29962 0.30266 0.31143 0.31615 0.32122 0.32577 0.32733 0.33221 0.33624 0.33816 0.33950 0.33974 0.34150 0.34170 0.34257 0.34678 0.34906 0.34933 0.34956 0.35086 0.41758 0.41895 0.42757 0.45588 0.45830 0.45898 0.47820 0.48801 0.51249 0.89805 RFO step: Lambda=-2.55477770D-07. 1 2 3 0.00232984 0.00000251 0.00000000 0.00000140 0.00000018 0.00000018 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 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 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 2.87666 2.59314 2.74701 1.88609 2.37737 2.90575 2.89796 2.09080 2.91701 2.09476 2.09127 2.91305 2.91655 2.08847 2.08412 2.08381 2.08930 2.67924 2.67164 2.08765 2.08661 2.08753 2.66880 2.07110 2.67209 2.06746 2.67416 2.07121 2.67097 2.07106 2.07093 2.05095 1.87064 1.84085 1.89143 1.85411 2.02304 1.92597 1.91909 2.00850 1.87085 1.88404 1.91822 1.91512 1.86097 1.96348 1.88863 1.87970 1.93112 1.90873 1.89011 1.94208 1.93005 1.91416 1.89892 1.89041 1.88693 2.10467 2.09235 2.08599 2.18624 1.96539 2.13154 1.95295 1.93507 1.92604 1.88582 1.87619 1.88531 2.09807 2.09042 2.09468 2.09761 2.07225 2.11303 2.09823 2.09010 2.09485 2.09961 2.08853 2.09501 2.08679 2.09764 2.09873 2.63679 -1.46946 0.59203 0.04931 -3.08734 1.79656 -0.34231 -2.38197 1.12272 -3.02126 -1.02248 -0.96943 1.16977 -3.11463 3.11820 -1.02579 0.97300 -0.97923 1.13332 -3.07048 1.08525 -3.08539 -1.00600 -2.99889 -0.88635 1.19304 1.12396 -0.98275 -3.07090 -0.98964 -3.09635 1.09868 -3.03072 1.14576 -0.94239 2.97231 -0.14930 -1.19612 1.96544 0.88444 -2.23718 -2.81869 0.32766 1.30601 -1.83082 -0.78577 2.36059 -3.13163 0.01674 -0.00994 3.13843 3.13496 0.01955 0.01313 -3.10229 0.00053 3.13863 3.13532 -0.00976 -0.00695 -3.13982 3.10785 -0.02502 0.00572 3.14069 -3.13237 0.00260 -0.00252 -3.13749 3.13032 -0.00465 -0.00001 0.00005 0.00012 0.00003 0.00009 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00018 0.00001 -0.00001 -0.00001 -0.00003 -0.00007 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00006 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00004 -0.00007 0.00001 0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00007 0.00007 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00012 0.00017 0.00008 0.00011 -0.00001 0.00011 -0.00001 0.00002 0.00000 -0.00001 -0.00012 -0.00016 0.00000 -0.00004 -0.00004 -0.00001 -0.00007 -0.00004 -0.00004 -0.00003 -0.00001 -0.00004 0.00001 -0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00019 -0.00005 0.00008 -0.00007 -0.00001 -0.00003 0.00009 -0.00006 0.00001 -0.00006 0.00010 0.00001 -0.00007 0.00003 -0.00017 0.00010 -0.00007 -0.00021 0.00006 0.00030 -0.00004 -0.00006 -0.00010 0.00009 0.00004 0.00008 0.00003 -0.00010 0.00007 -0.00018 0.00019 0.00000 -0.00004 -0.00003 -0.00002 0.00006 0.00001 0.00002 -0.00005 0.00004 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00103 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-0.00026 0.00182 0.00197 0.00177 0.00192 0.00137 0.00152 -0.00054 -0.00050 0.00005 0.00009 0.00055 0.00083 -0.00004 0.00025 -0.00006 0.00008 -0.00010 0.00004 0.00003 0.00017 -0.00026 -0.00012 0.00006 0.00006 -0.00009 -0.00008 -0.00004 -0.00005 -0.00018 -0.00019 2.87652 2.59353 2.74741 1.88615 2.37749 2.90567 2.89818 2.09078 2.91700 2.09479 2.09127 2.91310 2.91579 2.08844 2.08410 2.08374 2.08921 2.67907 2.67166 2.08760 2.08653 2.08750 2.66875 2.07110 2.67202 2.06740 2.67402 2.07117 2.67090 2.07102 2.07090 2.05073 1.87051 1.84104 1.89124 1.85416 2.02282 1.92624 1.91903 2.00844 1.87081 1.88434 1.91815 1.91495 1.86101 1.96385 1.88851 1.87910 1.93062 1.90900 1.89071 1.94189 1.92995 1.91394 1.89910 1.89049 1.88719 2.10440 2.09262 2.08600 2.18608 1.96527 2.13182 1.95296 1.93484 1.92602 1.88591 1.87624 1.88543 2.09809 2.09043 2.09464 2.09757 2.07238 2.11292 2.09821 2.09011 2.09485 2.09961 2.08855 2.09499 2.08682 2.09760 2.09875 2.63793 -1.46859 0.59276 0.04946 -3.08704 1.79320 -0.34519 -2.38518 1.12222 -3.02191 -1.02296 -0.96968 1.16936 -3.11486 3.11799 -1.02615 0.97281 -0.97822 1.13436 -3.06930 1.08621 -3.08439 -1.00487 -2.99780 -0.88522 1.19430 1.12296 -0.98371 -3.07185 -0.99049 -3.09717 1.09788 -3.03148 1.14503 -0.94310 2.97231 -0.14990 -1.19639 1.96459 0.88477 -2.23744 -2.81687 0.32964 1.30777 -1.82891 -0.78440 2.36211 -3.13217 0.01624 -0.00989 3.13852 3.13551 0.02038 0.01310 -3.10204 0.00046 3.13871 3.13522 -0.00972 -0.00692 -3.13965 3.10759 -0.02514 0.00577 3.14076 -3.13246 0.00252 -0.00256 -3.13754 3.13014 -0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000027 0.008657 0.002330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.345456e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 4 9 6 31 9 5 7 16 10 17 18 8 9 19 20 21 22 11 12 23 24 25 13 26 14 27 15 28 15 29 30 1.5223 1.3722 1.4537 0.9981 1.258 1.5377 1.5335 1.1064 1.5436 1.1085 1.1067 1.5415 1.5434 1.1052 1.1029 1.1027 1.1056 1.4178 1.4138 1.1047 1.1042 1.1047 1.4123 1.096 1.414 1.0941 1.4151 1.096 1.4134 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-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 = 0.0|-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 = 0.0 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 4 6 1 1 1 5 5 7 4 4 4 10 10 17 2 2 2 8 8 9 4 4 4 20 20 21 6 6 11 1 1 3 5 5 5 23 23 24 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 31 5 7 16 7 16 16 10 17 18 17 18 18 8 9 19 9 19 19 20 21 22 21 22 22 11 12 12 3 6 6 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 117.511 107.1799 105.4731 108.3707 106.2325 115.9119 110.3502 109.956 115.0785 107.1921 107.9473 109.9061 109.7281 106.626 112.4989 108.2104 107.6988 110.645 109.3623 108.2956 111.273 110.5836 109.6735 108.8002 108.3123 108.1131 120.589 119.8829 119.5183 125.2622 112.6088 122.1284 111.8961 110.8715 110.3539 108.0495 107.498 108.0205 120.2105 119.7721 120.0163 120.1842 118.7309 121.0676 120.2199 119.7537 120.0261 120.2987 119.6642 120.0352 119.5643 120.186 120.2486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 9 9 9 4 4 31 31 31 1 1 1 7 7 7 16 16 16 1 1 1 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 2 2 9 9 19 19 2 2 8 8 19 19 6 6 12 12 6 6 11 11 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 1 1 1 1 1 2 2 2 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 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 9 9 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 7 16 3 6 8 9 19 10 17 18 10 17 18 10 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 1 3 1 3 1 3 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 151.0768 -84.1939 33.9211 2.8255 -176.8915 102.9352 -19.6129 -136.4769 64.3269 -173.1057 -58.5839 -55.5444 67.023 -178.4552 178.6594 -58.7732 55.7486 -56.1057 64.9342 -175.9254 62.1801 -176.78 -57.6396 -171.8238 -50.784 68.3564 64.3982 -56.3075 -175.9497 -56.7022 -177.4078 62.9499 -173.6472 65.6471 -53.9951 170.3009 -8.5545 -68.5329 112.6116 50.6748 -128.1807 -161.4991 18.7738 74.8287 -104.8984 -45.0211 135.2518 -179.4293 0.9592 -0.5697 179.8188 179.6202 1.1199 0.7524 -177.7479 0.0303 179.8303 179.6409 -0.5592 -0.398 -179.8984 178.0667 -1.4338 0.3276 179.9484 -179.4719 0.149 -0.1446 -179.7652 179.354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:10,7,5,15,13,14,11,12,4,8,6,9,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31OOO1CCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2;s4;s6;s1s3s6;s5;s8;s8;s11;s12;s13s14;s4;s5;s5;s6;s7;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.524004 0.000000 2.268790 2.769767 0.000000 1.485654 4.777195 2.758362 0.000000 2.369808 5.880209 4.104444 1.531696 0.000000 2.372186 1.421706 2.455520 3.777871 4.664118 0.000000 2.414144 5.168935 3.338819 1.516501 2.581067 4.429980 0.000000 3.119188 2.445161 3.318764 4.470758 5.014878 1.512485 5.466476 0.000000 1.360749 2.389604 1.207970 2.445255 3.593944 1.538353 3.170914 2.513445 0.000000 2.900340 6.256417 5.037746 2.559725 1.524704 4.990950 3.070396 5.395943 4.260782 0.000000 3.051977 3.739183 3.879708 4.221202 4.338422 2.521330 5.447577 1.402590 2.997580 4.691655 0.000000 4.472194 2.776752 4.219751 5.793737 6.378738 2.524494 6.758559 1.399914 3.663814 6.786211 2.428706 0.000000 4.374916 4.863936 5.078592 5.402257 5.293075 3.804682 6.724691 2.421381 4.324699 5.645073 1.396268 2.799272 0.000000 5.459790 4.173168 5.342750 6.700907 7.059385 3.808237 7.822947 2.420911 4.810256 7.474021 2.799221 1.398191 2.422497 0.000000 5.421768 5.039003 5.704566 6.536778 6.597265 4.308376 7.809744 2.796149 5.078135 6.985723 2.423148 2.423320 1.399699 1.398022 0.000000 2.103643 4.881075 2.396292 1.115085 2.196973 4.024746 2.186509 4.596711 2.539426 3.525241 4.405466 5.799271 5.487655 6.656231 6.523818 0.000000 3.346354 6.822686 4.769810 2.159286 1.109004 5.671762 2.902352 6.028245 4.471473 2.171868 5.330612 7.364913 6.194027 8.008271 7.498053 2.513321 0.000000 2.574221 5.856687 4.180919 2.160746 1.110333 4.562082 3.509930 4.573846 3.636328 2.162888 3.680216 5.872336 4.439941 6.372039 5.765345 2.490083 1.772670 0.000000 2.535195 2.000132 3.268441 3.981945 4.730345 1.121080 4.422899 2.180863 2.206202 4.708912 2.933449 3.176615 4.216637 4.390753 4.810084 4.501223 5.789126 4.762062 0.000000 2.582020 5.182017 3.908118 2.174630 2.917902 4.419068 1.098363 5.528938 3.459824 2.836603 5.529345 6.839989 6.839386 7.935285 7.936678 3.096081 3.403459 3.876345 4.134421 0.000000 2.766895 4.769004 2.913458 2.170755 3.523423 4.320229 1.099059 5.512974 3.043740 4.111475 5.749761 6.687596 7.070446 7.851226 8.018262 2.454729 3.846875 4.322887 4.425050 1.766605 0.000000 3.382254 6.241225 4.226583 2.173636 2.820391 5.501553 1.095944 6.471131 4.187688 3.329338 6.338500 7.774367 7.549478 8.787646 8.690482 2.642154 2.715750 3.845242 5.503581 1.770426 1.772462 0.000000 3.448268 6.714911 5.461680 2.903443 2.184175 5.569095 2.851524 6.191116 4.771837 1.095821 5.637117 7.587524 6.670230 8.380845 7.983426 3.915738 2.497650 3.086282 5.194085 2.430873 3.918725 2.893205 0.000000 2.517141 5.529346 4.780018 2.766669 2.173434 4.249857 3.281279 4.670693 3.813918 1.098948 4.061756 6.041403 5.088815 6.772178 6.371176 3.793568 3.089005 2.573397 3.812668 2.834447 4.181333 3.833351 1.768261 0.000000 3.818159 7.115552 5.958865 3.505537 2.176755 5.782403 4.121368 5.967164 5.157913 1.095560 5.057233 7.317879 5.790583 7.838888 7.174530 4.351862 2.563562 2.451400 5.491474 3.905479 5.178344 4.255289 1.768100 1.772184 0.000000 2.357207 4.107066 3.745857 3.390456 3.312290 2.722349 4.648446 2.166053 2.775287 3.611439 1.092966 3.418057 2.163943 3.892177 3.415314 3.734557 4.328386 2.691629 2.943283 4.706922 5.112358 5.473193 4.582637 3.045038 3.977678 0.000000 4.955074 2.390521 4.355724 6.285954 7.060607 2.725328 7.075835 2.160860 3.950513 7.466523 3.416064 1.091577 3.890726 2.165947 3.414757 6.267573 8.041926 6.669753 3.356098 7.138485 6.848098 8.124182 8.174098 6.691737 8.094113 4.316413 0.000000 4.801428 5.839643 5.758139 5.633562 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85929 0.94554 0.90144 1.06276 1.16106 1.21882 0.24950 0.33333 0.41227 1.13229 0.85951 0.94364 0.89533 1.32974 1.02545 1.10870 0.51519 0.28617 0.33102 1.13245 0.85923 0.97376 0.83048 1.22324 1.12172 1.06849 0.40648 0.33148 0.25689 1.17449 0.81404 0.75047 0.55137 0.72256 0.91248 0.90027 0.00812 0.02585 0.10347 1.17428 0.81423 0.72592 0.62441 0.92555 0.85644 0.88729 0.19757 0.08146 0.10170 1.17434 0.81395 0.73992 0.61958 0.88142 0.75758 0.95101 0.08256 0.05154 0.22651 1.17418 0.81432 0.72648 0.68884 0.89705 0.91866 0.92365 0.16921 0.21192 0.21175 1.17436 0.81392 0.75792 0.37696 0.90537 0.91420 0.78778 -0.14161 -0.13328 0.17240 1.17455 0.81387 0.80747 0.23038 0.85711 0.78167 0.84060 0.05979 0.13058 0.09500 1.17420 0.81439 0.72469 0.67928 0.93111 0.92287 0.87344 0.23437 0.22342 0.13334 1.17434 0.81400 0.75118 0.54498 0.94697 0.91341 0.77524 0.18355 0.04817 0.22371 1.17436 0.81404 0.75103 0.54762 0.90761 0.94921 0.77267 0.05696 0.22122 0.22668 1.17439 0.81411 0.75558 0.51100 0.91565 0.93726 0.76871 -0.03552 0.15635 0.22894 1.17439 0.81412 0.75648 0.50845 0.93599 0.91672 0.76746 0.15077 -0.03068 0.22392 1.17439 0.81415 0.75606 0.52134 0.92536 0.92278 0.77210 0.07421 0.05159 0.23378 0.51034 0.24261 0.51175 0.28133 0.51198 0.27788 0.50357 0.22888 0.51042 0.24852 0.51073 0.24019 0.51121 0.26694 0.51568 0.26173 0.51082 0.24882 0.51440 0.26586 0.51487 0.21991 0.51361 0.21784 0.51964 0.25062 0.51915 0.24869 0.51933 0.24828 0.47906 0.16433 -1.2784 2.5067 0.4963 2.8573 -75.5856 -90.5092 -94.3176 -2.4524 2.9080 0.5465 11.2185 -3.7050 -7.5135 -2.4524 2.9080 0.5465 32.6869 11.3866 -9.2423 23.4326 -0.0145 13.8151 3.1845 2.1538 12.0500 -5.8526 -3318.4164 -1201.2754 -307.3886 50.3180 -27.0508 46.6703 -33.5698 -61.4728 -1.3687 -778.9175 -685.1093 -285.9904 20.3320 14.6984 11.4895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:10,7,5,15,13,14,11,12,4,8,6,9,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31OOO1CCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2;s4;s6;s1s3s6;s5;s8;s8;s11;s12;s13s14;s4;s5;s5;s6;s7;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633965 0.000000 2.336450 2.714289 0.000000 1.522261 4.889984 2.820833 0.000000 2.435281 6.031732 4.213013 1.537655 0.000000 2.427631 1.453656 2.455581 3.849214 4.787149 0.000000 2.477995 5.352833 3.317146 1.533532 2.603263 4.543221 0.000000 3.092620 2.490858 3.406074 4.453242 5.024563 1.541517 5.506713 0.000000 1.372233 2.428447 1.258048 2.475904 3.663431 1.543372 3.194936 2.536913 0.000000 3.013242 6.546000 5.182792 2.599854 1.543618 5.218365 3.141114 5.499296 4.384304 0.000000 3.129175 3.804333 4.231655 4.375510 4.498289 2.571140 5.589716 1.417793 3.188327 4.784385 0.000000 4.362354 2.811138 4.094158 5.614699 6.229096 2.558645 6.687869 1.413773 3.568511 6.835707 2.446236 0.000000 4.405889 4.937334 5.408031 5.480891 5.356937 3.869639 6.813185 2.453501 4.484215 5.654294 1.412268 2.825027 0.000000 5.351476 4.221552 5.300470 6.511276 6.872494 3.862074 7.738465 2.451202 4.761507 7.468583 2.823329 1.414011 2.444174 0.000000 5.374488 5.109780 5.864244 6.458542 6.498676 4.379383 7.797669 2.837922 5.139220 6.961685 2.451285 2.452300 1.415104 1.413415 0.000000 2.117312 4.907897 2.470373 1.106402 2.184436 4.039531 2.175779 4.538578 2.557778 3.545409 4.622278 5.494674 5.620821 6.355496 6.414401 0.000000 3.393797 6.927111 4.830904 2.144941 1.108502 5.761414 2.883070 6.012732 4.508749 2.185571 5.515834 7.145708 6.284551 7.751830 7.373094 2.474121 0.000000 2.621211 5.963423 4.318915 2.153544 1.106650 4.664650 3.522885 4.562859 3.709466 2.181901 3.879736 5.666035 4.529247 6.126219 5.637237 2.465400 1.776355 0.000000 2.583138 2.076375 3.220918 4.069564 4.888369 1.105170 4.568685 2.174242 2.162012 4.988121 2.806711 3.315720 4.155542 4.516132 4.857021 4.526132 5.924643 4.891781 0.000000 2.704070 5.546200 3.969775 2.189813 2.903711 4.671114 1.102869 5.688161 3.574542 2.861608 5.671979 6.972530 6.936676 8.034257 8.023792 3.097682 3.331672 3.877811 4.430341 0.000000 2.766550 4.864043 2.803026 2.180993 3.543160 4.337559 1.102706 5.492148 2.993441 4.168088 5.848647 6.555469 7.133615 7.722945 7.979774 2.464608 3.844297 4.327215 4.452671 1.793357 0.000000 3.444127 6.384345 4.145368 2.171566 2.846014 5.595301 1.105610 6.481057 4.183299 3.443705 6.489695 7.629194 7.632260 8.620523 8.626292 2.565237 2.687045 3.843146 5.663934 1.790229 1.787846 0.000000 3.524601 6.985335 5.538632 2.924865 2.207959 5.759192 2.894880 6.270721 4.845168 1.104736 5.692786 7.634286 6.661575 8.380023 7.959036 3.924206 2.531202 3.111795 5.439484 2.387292 3.949988 3.028401 0.000000 2.667376 5.905297 4.986959 2.848080 2.194648 4.541167 3.430098 4.812199 3.992370 1.104188 4.071786 6.194661 5.019158 6.853283 6.359241 3.853852 3.107392 2.569430 4.157995 2.984608 4.305735 4.018169 1.787618 0.000000 3.959507 7.448570 6.136459 3.541778 2.188435 6.066447 4.175002 6.133295 5.319503 1.104671 5.216052 7.425968 5.856253 7.886610 7.199509 4.360075 2.547826 2.487126 5.840282 3.921133 5.226826 4.330163 1.781742 1.787236 0.000000 2.600681 4.180059 4.270378 3.794543 3.745967 2.772084 4.940497 2.180475 3.098332 3.795682 1.095981 3.439084 2.178131 3.919307 3.443884 4.272457 4.814480 3.256277 2.705761 4.887648 5.349223 5.821734 4.691711 3.012281 4.231591 0.000000 4.807978 2.389260 4.029222 6.032644 6.857137 2.733945 6.950394 2.163961 3.758893 7.526432 3.430481 1.094052 3.918607 2.189299 3.449420 5.832319 7.739257 6.398303 3.560536 7.277798 6.644063 7.903185 8.236191 6.901581 8.212203 4.332813 0.000000 4.882701 5.919425 6.195808 5.810139 5.391984 4.745080 7.166191 3.444577 5.220527 5.524468 2.175350 3.921035 1.096035 3.438839 2.180835 6.037293 6.270316 4.508373 4.894513 7.223831 7.631298 7.909244 6.576079 4.933507 5.521273 2.504478 5.014505 0.000000 6.344301 4.834483 6.028324 7.465828 7.876822 4.733518 8.677706 3.441249 5.640256 8.536203 3.919257 2.175889 3.439090 1.095958 2.179348 7.218405 8.715314 7.113253 5.432164 9.022530 8.591195 9.546080 9.445511 7.941455 8.950709 5.015237 2.521159 4.347182 0.000000 6.376512 6.173046 6.892220 7.380941 7.287597 5.475266 8.768669 3.933812 6.199863 7.734213 3.444512 3.445941 2.182431 2.181581 1.095891 7.307180 8.106326 6.350343 5.931721 9.003532 8.996301 9.552233 8.771537 7.171363 7.851063 4.349328 4.358283 2.514579 2.514040 0.000000 3.675752 0.998077 2.121814 4.696681 5.971004 1.991573 5.111091 3.002234 2.324062 6.680438 4.309329 3.216686 5.418978 4.599168 5.541797 4.525080 6.755258 5.939502 2.796176 5.479523 4.498223 6.063872 7.081621 6.185305 7.616884 4.675731 2.687556 6.405216 5.139538 6.587963 0.000000 0.8931916 0.3701952 0.2851222 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= 180 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6897 LenP2D= 22803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.07D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.307717350672 -691.323019714076 -0.015302363404 -691.543236955111 -0.220217241035 -691.571578214801 -0.028341259690 -691.650095081263 -0.078516866462 -691.652475601529 -0.002380520266 -691.652675909643 -0.000200308114 -691.652752580448 -0.000076670805 -691.652758314836 -0.000005734388 -691.652679038596 0.000079276240 -691.652679289318 -0.000000250721 -691.652679262142 0.000000027175 -691.652679346534 -0.000000084392 -691.652679361164 -0.000000014630 -691.652679361523 -0.000000000359 -691.652679361553 -0.000000000030 -691.652679361559 -0.000000000006 -691.652679362 17 6.889642286857e+02 -3.618277430859e+03 1.235657544756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.02947972e-01 9.86197095e-01 1.95271039e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000017911 0.010296776 -0.012476904 0.010440797 -0.027081397 -0.002200988 -0.006550555 -0.044458398 0.051755140 0.001190130 0.006366965 0.009251197 -0.002221275 0.004972970 0.010824983 -0.008757215 -0.002117534 -0.009954018 -0.006078698 -0.007864130 -0.002391578 -0.004920277 0.001704368 -0.003120723 0.013137426 0.033033077 -0.047917086 0.000461820 0.000664977 -0.006742771 -0.006961004 0.005812647 -0.000296052 0.002874035 -0.009733854 -0.000783046 -0.001509903 0.009288632 0.001523043 0.008765419 -0.002621681 0.001639724 0.007970469 0.007281328 0.003121140 -0.002951723 0.001731075 -0.004757631 -0.000037661 -0.000802851 -0.000016135 -0.000995285 -0.002484974 0.000332591 -0.001559887 0.003606084 0.012195345 0.000880569 0.002492903 -0.003088986 0.001105659 -0.002725497 0.001973556 -0.004893993 0.002282474 0.003309147 -0.005474450 -0.001262752 -0.002136936 0.002957709 -0.000591418 -0.001734809 -0.000449886 0.005868141 0.000297245 -0.000693180 0.000412798 -0.000569528 -0.000606785 -0.001747976 -0.001059845 -0.000856630 0.004776093 0.000762564 0.004382985 -0.001446589 0.000496287 0.003649531 0.003124055 0.001348035 -0.002316053 0.001223689 0.000417037 0.051755140 0.010846030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.663801852457 -691.664066589033 -0.000264736576 -691.664065401634 0.000001187399 -691.664067480489 -0.000002078855 -691.663880312402 0.000187168087 -691.663880017098 0.000000295304 -691.663880588226 -0.000000571128 -691.663880641069 -0.000000052843 -691.663880680743 -0.000000039674 -691.663880681556 -0.000000000814 -691.663880681648 -0.000000000092 -691.663880681702 -0.000000000053 -691.663880682 12 6.882240830497e+02 -3.591299274834e+03 1.222632622143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.819816 -18.778029 -18.761440 -10.041507 -9.974220 -9.973920 -9.918504 -9.911056 -9.906959 -9.905685 -9.905437 -9.905243 -9.901593 -9.899469 -9.892250 -1.024176 -0.952684 -0.929728 -0.777434 -0.745817 -0.702664 -0.673036 -0.669131 -0.641821 -0.601530 -0.560424 -0.544425 -0.528772 -0.497749 -0.487563 -0.469060 -0.438383 -0.429421 -0.422814 -0.412537 -0.403837 -0.391934 -0.383976 -0.377379 -0.371179 -0.364343 -0.355106 -0.349543 -0.334415 -0.322281 -0.317669 -0.307519 -0.304967 -0.300796 -0.296468 -0.284147 -0.270416 -0.254349 -0.227630 -0.224873 -0.217438 -0.062472 -0.037312 -0.032120 0.035622 0.054089 0.076742 0.082180 0.090710 0.097066 0.113854 0.121101 0.126239 0.132871 0.133701 0.138159 0.144214 0.146106 0.155159 0.159360 0.167435 0.171505 0.175476 0.184829 0.188646 0.194493 0.205250 0.207718 0.216742 0.223841 0.234583 0.243562 0.260588 0.270207 0.277316 0.282524 0.285925 0.291033 0.294078 0.302904 0.322821 0.331391 0.334832 0.348493 0.351801 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2.785815 2.824479 2.934664 2.608277 3.059426 2.903348 2.981565 2.996919 2.884625 3.061918 2.899804 2.714278 2.739664 2.843363 2.704276 2.750489 2.649325 2.659211 2.749059 2.770054 2.635227 2.708479 2.790890 2.810779 2.774335 2.729312 3.153793 2.960579 5.086628 4.907427 5.250566 57.410165 57.401846 57.415164 57.406959 57.406354 57.402315 57.396552 57.381771 57.380127 57.390022 57.396207 57.382389 105.849792 105.846317 105.842583 6.882240830497D+02 PT2681.100S Mon Dec 4 18:13:42 2017 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276373 -0.427049 -0.204198 0.036888 -0.388854 -0.298407 -0.736077 0.371976 0.208984 -0.711111 -0.375549 -0.421393 -0.226469 -0.217634 -0.245745 0.247055 0.206921 0.210131 0.267553 0.241061 0.249077 0.221854 0.222582 0.240366 0.219740 0.265219 0.268548 0.229740 0.232159 0.232397 0.356609 0.00000 -9.97392 -9.91850 -9.91106 -9.90696 -9.90568 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.81982 -18.77803 -18.76144 -10.04151 -9.97422 -9.97392 -9.91850 -9.91106 -9.90696 -9.90568 -9.90544 -9.90524 -9.90159 -9.89947 -9.89225 -1.02418 -0.95268 -0.92973 -0.77743 -0.74582 -0.70266 -0.67304 -0.66913 -0.64182 -0.60153 -0.56042 -0.54443 -0.52877 -0.49775 -0.48756 -0.46906 -0.43838 -0.42942 -0.42281 -0.41254 -0.40384 -0.39193 -0.38398 -0.37738 -0.37118 -0.36434 -0.35511 -0.34954 -0.33442 -0.32228 -0.31767 -0.30752 -0.30497 -0.30080 -0.29647 -0.28415 -0.27042 -0.25435 -0.22763 -0.22487 -0.21744 -0.06247 -0.03731 -0.03212 0.03562 0.05409 0.07674 0.08218 0.09071 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85926 0.94978 0.90658 1.07102 1.14169 1.20372 0.27468 0.31848 0.41418 1.13234 0.85947 0.94439 0.91567 1.26902 0.99432 1.18016 0.49233 0.27522 0.39162 1.13254 0.85917 0.97420 0.86173 1.22176 1.09916 1.05458 0.42522 0.32696 0.30707 1.17454 0.81401 0.75168 0.56554 0.72206 0.91567 0.87506 0.02345 0.02411 0.09607 1.17429 0.81424 0.72533 0.63250 0.92823 0.84923 0.88637 0.17883 0.07223 0.11900 1.17438 0.81396 0.73699 0.65248 0.86094 0.76211 0.95043 0.08712 0.04477 0.21550 1.17421 0.81434 0.72542 0.69614 0.88377 0.91956 0.92110 0.15600 0.21536 0.20939 1.17441 0.81396 0.75610 0.40404 0.87395 0.90506 0.80063 -0.06936 -0.17007 0.13049 1.17464 0.81393 0.80802 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0.000075446 0.000063294 0.000019442 -0.000046832 -0.000015636 -0.000243946 0.000182388 0.000070281 -0.000049252 -0.000048729 -0.000036583 0.000039600 0.000059814 0.000025832 0.000234539 -0.000034533 -0.000105899 -0.000006501 0.000020608 -0.000021659 0.000001434 -0.000071765 -0.000004931 0.000010523 0.000013040 0.000045000 0.000036137 -0.000006636 0.000011929 -0.000020285 -0.000005730 0.000000165 -0.000039067 -0.000013085 -0.000021075 -0.000000046 -0.000018646 -0.000012198 -0.000010203 0.000017524 -0.000000570 -0.000000239 0.000020038 -0.000013803 0.000031165 -0.000028328 -0.000022512 0.000008648 0.000005579 0.000007559 0.000009322 0.000015393 0.000004654 0.000035438 0.000016189 -0.000003881 0.000018528 0.000000123 0.000003471 -0.000007263 -0.000004312 0.000031111 -0.000008358 -0.000009423 0.000007770 0.000004781 0.000002112 0.000005176 0.000012410 0.000021473 -0.000015415 0.000003811 -0.000012475 0.000005575 -0.000007872 0.000005444 -0.000005529 -0.000007876 -0.000004949 -0.000001979 0.000005785 0.000002181 0.000039516 192.12659999999994 AuxInfo=1/0/N:10,7,5,15,13,14,11,12,4,8,6,9,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31OOO1CCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2;s4;s6;s1s3s6;s5;s8;s8;s11;s12;s13s14;s4;s5;s5;s6;s7;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000221664 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:10,7,5,15,13,14,11,12,4,8,6,9,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31OOO1CCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2;s4;s6;s1s3s6;s5;s8;s8;s11;s12;s13s14;s4;s5;s5;s6;s7;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14379.inp" -scrdir="/scratch/" chk=000221664-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 000221664 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000309 0.000067 0.074768 0.030900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.003169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.7786898627 182 424 182 56 56 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 31 31 31 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 0 192.12659999999994 AuxInfo=1/0/N:10,7,5,15,13,14,11,12,4,8,6,9,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31OOO1CCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2;s4;s6;s1s3s6;s5;s8;s8;s11;s12;s13s14;s4;s5;s5;s6;s7;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633965 0.000000 2.336450 2.714288 0.000000 1.522261 4.889984 2.820833 0.000000 2.435281 6.031733 4.213013 1.537655 0.000000 2.427631 1.453657 2.455581 3.849214 4.787149 0.000000 2.477994 5.352833 3.317145 1.533532 2.603263 4.543221 0.000000 3.092620 2.490859 3.406074 4.453242 5.024563 1.541517 5.506713 0.000000 1.372233 2.428447 1.258048 2.475904 3.663431 1.543372 3.194935 2.536914 0.000000 3.013242 6.546000 5.182791 2.599854 1.543617 5.218365 3.141115 5.499296 4.384303 0.000000 3.129175 3.804333 4.231655 4.375509 4.498288 2.571140 5.589715 1.417793 3.188327 4.784384 0.000000 4.362354 2.811138 4.094159 5.614700 6.229096 2.558645 6.687869 1.413773 3.568512 6.835707 2.446237 0.000000 4.405889 4.937335 5.408031 5.480891 5.356936 3.869639 6.813185 2.453501 4.484215 5.654293 1.412268 2.825027 0.000000 5.351477 4.221553 5.300470 6.511276 6.872494 3.862074 7.738464 2.451202 4.761507 7.468582 2.823330 1.414011 2.444174 0.000000 5.374488 5.109781 5.864244 6.458542 6.498676 4.379384 7.797669 2.837922 5.139220 6.961684 2.451285 2.452300 1.415103 1.413415 0.000000 2.117312 4.907898 2.470373 1.106402 2.184437 4.039531 2.175778 4.538578 2.557778 3.545409 4.622278 5.494675 5.620821 6.355497 6.414402 0.000000 3.393796 6.927111 4.830903 2.144941 1.108502 5.761414 2.883071 6.012731 4.508749 2.185571 5.515833 7.145708 6.284551 7.751830 7.373094 2.474121 0.000000 2.621211 5.963423 4.318915 2.153544 1.106650 4.664650 3.522885 4.562859 3.709466 2.181900 3.879735 5.666035 4.529246 6.126219 5.637237 2.465400 1.776355 0.000000 2.583138 2.076374 3.220918 4.069565 4.888370 1.105170 4.568685 2.174242 2.162011 4.988121 2.806711 3.315720 4.155541 4.516132 4.857020 4.526133 5.924643 4.891780 0.000000 2.704070 5.546200 3.969774 2.189813 2.903711 4.671113 1.102870 5.688161 3.574541 2.861609 5.671978 6.972529 6.936676 8.034257 8.023792 3.097681 3.331672 3.877811 4.430341 0.000000 2.766550 4.864043 2.803026 2.180992 3.543160 4.337558 1.102705 5.492148 2.993440 4.168088 5.848646 6.555468 7.133615 7.722944 7.979774 2.464607 3.844297 4.327215 4.452671 1.793357 0.000000 3.444127 6.384345 4.145368 2.171566 2.846015 5.595300 1.105610 6.481057 4.183298 3.443706 6.489694 7.629194 7.632260 8.620524 8.626292 2.565237 2.687046 3.843147 5.663935 1.790229 1.787846 0.000000 3.524600 6.985334 5.538631 2.924865 2.207959 5.759192 2.894881 6.270721 4.845167 1.104736 5.692785 7.634286 6.661574 8.380023 7.959036 3.924206 2.531202 3.111795 5.439484 2.387293 3.949988 3.028401 0.000000 2.667376 5.905298 4.986958 2.848080 2.194648 4.541167 3.430099 4.812199 3.992370 1.104187 4.071786 6.194662 5.019158 6.853283 6.359241 3.853852 3.107392 2.569429 4.157995 2.984608 4.305735 4.018169 1.787617 0.000000 3.959507 7.448570 6.136459 3.541779 2.188435 6.066447 4.175003 6.133295 5.319503 1.104672 5.216051 7.425968 5.856253 7.886610 7.199509 4.360076 2.547826 2.487126 5.840282 3.921134 5.226827 4.330164 1.781742 1.787236 0.000000 2.600681 4.180059 4.270378 3.794544 3.745967 2.772084 4.940497 2.180474 3.098332 3.795682 1.095980 3.439083 2.178131 3.919306 3.443884 4.272458 4.814480 3.256277 2.705761 4.887648 5.349223 5.821735 4.691711 3.012282 4.231591 0.000000 4.807978 2.389260 4.029222 6.032644 6.857137 2.733945 6.950394 2.163961 3.758893 7.526431 3.430481 1.094051 3.918606 2.189300 3.449420 5.832319 7.739257 6.398302 3.560535 7.277797 6.644063 7.903185 8.236190 6.901581 8.212203 4.332812 0.000000 4.882701 5.919425 6.195808 5.810139 5.391983 4.745080 7.166190 3.444577 5.220528 5.524467 2.175351 3.921035 1.096036 3.438839 2.180834 6.037293 6.270315 4.508373 4.894513 7.223831 7.631297 7.909244 6.576078 4.933507 5.521273 2.504478 5.014505 0.000000 6.344300 4.834483 6.028324 7.465828 7.876822 4.733518 8.677706 3.441249 5.640256 8.536203 3.919257 2.175888 3.439090 1.095958 2.179349 7.218405 8.715313 7.113253 5.432164 9.022529 8.591194 9.546080 9.445510 7.941455 8.950709 5.015236 2.521159 4.347182 0.000000 6.376512 6.173047 6.892221 7.380941 7.287597 5.475267 8.768669 3.933813 6.199864 7.734213 3.444513 3.445941 2.182431 2.181581 1.095891 7.307181 8.106326 6.350343 5.931721 9.003532 8.996301 9.552233 8.771536 7.171363 7.851063 4.349328 4.358284 2.514579 2.514041 0.000000 3.675752 0.998077 2.121814 4.696681 5.971004 1.991573 5.111090 3.002234 2.324062 6.680438 4.309329 3.216686 5.418978 4.599169 5.541797 4.525080 6.755258 5.939502 2.796176 5.479522 4.498222 6.063872 7.081620 6.185305 7.616884 4.675731 2.687557 6.405216 5.139538 6.587964 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:10,7,5,15,13,14,11,12,4,8,6,9,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31OOO1CCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2;s4;s6;s1s3s6;s5;s8;s8;s11;s12;s13s14;s4;s5;s5;s6;s7;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8931915 0.3701952 0.2851222 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= 7503 NPrTT= 38038 LenC2= 6897 LenP2D= 22803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.07D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.327454957508 -691.301554725830 0.025900231677 -691.520964746057 -0.219410020227 -691.560112921287 -0.039148175230 -691.659661592521 -0.099548671233 -691.663403387405 -0.003741794884 -691.663755697116 -0.000352309711 -691.663873011781 -0.000117314665 -691.663882674209 -0.000009662428 -691.663869041248 0.000013632961 -691.663869276878 -0.000000235630 -691.663869251311 0.000000025568 -691.663869337202 -0.000000085891 -691.663869360092 -0.000000022890 -691.663869360492 -0.000000000400 -691.663869360500 -0.000000000008 -691.663869360498 0.000000000002 -691.663869360 17 6.882240643450e+02 -3.591299174992e+03 1.222632551423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.36D+02 6.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 7.80D+01 2.21D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 2.93D-01 6.18D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 1.22D-04 7.61D-04. 57 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.39D-08 1.20D-05. 3 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 1.31D-12 9.13D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 3.92D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.951 -1.647 147.815 12.697 4.160 92.959 255.119 3.341 279.852 34.124 20.214 167.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1665.700S Mon Dec 4 18:20:51 2017 -18.81982 -18.77803 -18.76144 -10.04150 -9.97422 -9.97392 -9.91851 -9.91105 -9.90697 -9.90569 -9.90544 -9.90525 -9.90160 -9.89947 -9.89225 -1.02418 -0.95268 -0.92973 -0.77744 -0.74581 -0.70266 -0.67304 -0.66913 -0.64182 -0.60153 -0.56042 -0.54443 -0.52877 -0.49775 -0.48756 -0.46907 -0.43838 -0.42942 -0.42281 -0.41254 -0.40384 -0.39193 -0.38398 -0.37738 -0.37118 -0.36434 -0.35510 -0.34954 -0.33441 -0.32229 -0.31767 -0.30752 -0.30497 -0.30080 -0.29647 -0.28414 -0.27042 -0.25435 -0.22763 -0.22487 -0.21744 -0.06247 -0.03732 -0.03212 0.03562 0.05409 0.07674 0.08218 0.09071 0.09706 0.11385 0.12110 0.12624 0.13287 0.13370 0.13816 0.14422 0.14611 0.15516 0.15936 0.16744 0.17150 0.17548 0.18483 0.18865 0.19449 0.20525 0.20772 0.21674 0.22383 0.23456 0.24355 0.26059 0.27021 0.27730 0.28253 0.28592 0.29102 0.29407 0.30289 0.32280 0.33138 0.33484 0.34847 0.35180 0.35981 0.36727 0.37808 0.38156 0.39159 0.39851 0.40273 0.40684 0.41560 0.42612 0.43472 0.44326 0.45103 0.46437 0.47396 0.47874 0.49270 0.50862 0.51636 0.52833 0.54992 0.59118 0.60015 0.61077 0.62530 0.63736 0.66700 0.70424 0.71076 0.72599 0.77604 0.80277 0.80958 0.83373 0.85421 0.86182 0.86733 0.90838 0.91683 0.92839 0.94101 0.95555 0.97023 0.98003 1.00978 1.02165 1.03146 1.04618 1.05294 1.08096 1.09003 1.10473 1.12150 1.12629 1.14611 1.15973 1.19190 1.21355 1.25350 1.28806 1.30648 1.33714 1.36317 1.49746 1.65308 1.71880 1.75710 22.28273 22.42858 22.46479 22.54756 22.55610 22.58502 22.61055 22.61711 22.64505 22.65444 22.68197 22.78103 41.50041 41.52069 41.53346 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271862 -0.454539 -0.262398 0.037963 -0.380273 -0.298589 -0.715391 0.380739 0.228607 -0.698692 -0.364055 -0.384054 -0.223279 -0.217991 -0.241421 0.245390 0.202739 0.221555 0.259661 0.235496 0.252778 0.217280 0.218911 0.232998 0.219124 0.245322 0.268317 0.224906 0.226562 0.227829 0.366364 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.271862 -0.088174 -0.262398 0.283353 0.044021 -0.038928 -0.009838 0.380739 0.228607 -0.027658 -0.118733 -0.115737 0.001627 0.008571 -0.013592 0.00000 9.88743612e-01 1.09193149e+00 -2.93248541e-01 1.63950692e+02 -1.64698951e+00 1.47815436e+02 1.26973627e+01 4.15990423e+00 9.29592922e+01 -7.5621 -0.0009 -0.0005 0.0003 2.1779 4.2370 20.4407 29.9326 47.6848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4145 29.9002 47.6796 74.7480 81.4062 116.4571 141.5494 189.1889 204.5183 226.8972 235.3052 271.0161 279.8277 321.6290 365.2908 395.1166 408.9409 414.2711 443.9063 491.9591 543.7267 587.0119 615.2747 659.9712 699.3628 717.5593 749.3059 757.2728 796.1806 836.2275 839.0208 858.0151 902.6081 935.7027 961.7163 981.2342 989.6053 991.4786 999.1974 1010.1797 1018.2636 1028.3617 1084.8515 1102.3832 1134.6640 1164.5065 1167.8907 1170.6509 1174.2214 1188.6845 1227.0435 1268.1522 1269.7321 1317.6897 1319.4170 1337.5709 1357.0181 1367.2903 1387.9563 1389.3716 1393.5045 1436.0470 1455.8105 1464.9509 1477.5262 1478.2249 1485.4361 1493.0952 1594.0741 1606.5265 1613.9893 2985.7385 2990.4975 2996.2994 3025.7589 3028.2923 3040.4313 3082.8123 3090.7936 3092.0123 3108.7197 3122.2400 3131.9542 3144.6838 3158.0595 3170.0188 3450.1845 3.8200 3.5652 3.6852 8.7597 2.5359 4.4379 2.7734 2.3408 1.5260 3.4990 1.8268 1.8074 3.1454 5.5686 2.9457 1.8815 3.2367 1.9280 2.6884 3.4555 3.1294 5.4988 6.4279 5.3891 3.2259 1.8035 2.0837 2.2994 1.8747 3.6452 2.6717 1.2466 3.9842 1.5532 1.8757 1.4633 4.3535 1.5600 1.3550 1.3493 4.4284 2.2583 1.6055 1.8267 2.0494 2.0743 1.7281 1.5399 1.4231 1.3277 1.8239 1.2996 1.1848 1.3171 1.6462 1.4007 1.3434 1.5803 4.0077 1.2651 1.2149 2.1837 1.0733 1.0530 1.4254 1.4212 1.0520 1.0515 6.3064 7.2999 7.3488 1.0585 1.0380 1.0374 1.0843 1.0864 1.1000 1.0995 1.0985 1.0997 1.1009 1.0846 1.0883 1.0936 1.0972 1.0978 1.0648 0.0009 0.0019 0.0049 0.0288 0.0099 0.0355 0.0327 0.0494 0.0376 0.1061 0.0596 0.0782 0.1451 0.3394 0.2316 0.1731 0.3189 0.1949 0.3121 0.4927 0.5451 1.1164 1.4337 1.3830 0.9296 0.5471 0.6893 0.7769 0.7002 1.5018 1.1081 0.5407 1.9124 0.8012 1.0222 0.8301 2.5120 0.9036 0.7970 0.8112 2.7053 1.4071 1.1133 1.3079 1.5546 1.6573 1.3887 1.2434 1.1561 1.1053 1.6180 1.2314 1.1255 1.3474 1.6885 1.4764 1.4576 1.7406 4.5488 1.4388 1.3899 2.6533 1.3402 1.3315 1.8334 1.8297 1.3676 1.3811 9.4416 11.1005 11.2790 5.5594 5.4694 5.4872 5.8487 5.8697 5.9910 6.1565 6.1828 6.1947 6.2687 6.2293 6.2897 6.3719 6.4470 6.4995 7.4682 0.2119 0.4231 0.6716 1.0038 0.1720 0.4959 0.3427 3.7389 3.2499 2.1678 3.0191 0.1436 6.8126 25.7724 33.0191 28.6032 6.4530 40.1296 33.5031 19.0840 5.3086 15.3652 0.5440 7.3922 9.5903 78.2745 5.8293 23.2707 22.4868 1.0509 34.7776 0.5950 7.5861 3.4887 23.0879 0.6875 0.3457 4.1518 0.9655 13.9494 123.3230 28.9402 11.2279 46.6354 120.9926 17.5295 58.0387 88.3938 12.5018 3.1813 181.2673 3.6248 1.5686 4.2401 2.6279 2.5835 0.2063 43.7974 10.4527 27.5871 24.6643 13.0225 7.2085 8.9964 11.9028 30.2090 14.2103 3.2788 2.0102 95.6369 69.2655 27.1207 17.8208 17.0219 10.5948 17.1406 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