Gaussian 09 GINC-KIMIK2034 CBGUSER 000222766 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.2558999999998 0 1 AuxInfo=1/0/N:11,15,16,13,14,9,8,17,12,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:30SSO1O1NN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s2s8;s2s5s6;s8;s1;s12;s12;s13;s14;s7s15s16;s8;s9;s9;s11;s11;s11;s5;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15144.inp" -scrdir="/scratch/" chk=000222766.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222766 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 3 4 5 12 9 10 10 24 8 10 17 29 30 9 11 18 19 20 21 22 23 13 14 15 25 16 26 17 27 17 28 1.4386 1.4523 1.7627 1.6948 1.8204 1.8172 1.3795 1.0306 1.4815 1.2968 1.3888 1.0049 1.0049 1.5555 1.5309 1.1239 1.1034 1.1034 1.0939 1.0973 1.0988 1.4064 1.4064 1.3851 1.0982 1.3883 1.1 1.4214 1.0855 1.4176 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 1 1 10 8 17 17 29 6 6 6 9 9 11 2 2 2 8 8 19 2 2 5 8 8 8 21 21 22 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 7 7 15 1 1 1 1 1 1 2 5 5 5 6 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 4 5 12 5 12 12 10 10 24 24 10 29 30 30 9 11 18 11 18 18 8 19 20 19 20 20 5 6 6 21 22 23 22 23 23 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 119.6347 107.9674 111.8158 99.4825 110.5734 105.7223 91.4439 123.7122 118.685 117.2347 115.3629 120.4381 120.4881 115.922 110.6913 109.2383 106.5749 111.5582 109.2463 109.3989 107.0699 109.2622 109.3418 112.287 111.3997 107.4492 118.0005 115.09 126.9081 111.5811 111.8678 110.5775 108.2213 107.8928 106.4799 119.9409 120.5646 119.4915 121.0017 119.4626 119.5328 120.7719 119.6619 119.5658 119.2125 120.3497 120.4366 119.3831 120.038 120.5754 119.8146 120.023 120.1358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 12 12 3 3 4 4 5 5 10 10 10 9 9 1 1 24 24 10 10 10 8 8 29 29 30 30 6 6 6 11 11 11 18 18 18 6 6 6 9 9 9 18 18 18 1 1 14 14 1 1 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 12 12 12 12 12 12 9 9 9 10 10 10 10 10 10 8 8 8 10 10 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 24 10 24 10 24 13 14 13 14 13 14 8 19 20 5 6 2 6 2 6 9 11 18 2 5 15 16 15 16 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 7 16 7 16 7 15 7 15 -61.7176 111.1155 172.7484 -14.4186 58.094 -129.0729 -150.3074 29.0543 -14.3236 165.0381 92.4428 -88.1954 -4.7265 -126.5669 116.0908 -177.9892 2.4031 174.6769 -5.7675 1.7477 -178.6967 -4.8467 118.3712 -123.5354 1.0875 -178.4793 170.5062 -11.3676 11.3854 -170.4883 6.1446 126.0659 -113.3576 -115.7212 4.2001 124.7766 123.2004 -116.8782 3.6982 173.9036 -64.6914 53.8101 -63.3951 58.0099 176.5114 57.5943 178.9993 -62.4992 179.0916 -0.2833 -0.277 -179.6519 -178.9615 0.7989 0.4032 -179.8365 0.3303 179.9238 179.7047 -0.7017 -0.5794 -179.9019 179.6601 0.3376 177.6182 -0.506 -1.975 179.9009 -177.4899 0.6303 1.8288 179.949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 9316 NPrTT= 46147 LenC2= 8311 LenP2D= 26335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.63D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00327 0.00361 0.00862 0.01254 0.01421 0.01554 0.01819 0.01840 0.01853 0.01913 0.01951 0.02014 0.02035 0.02105 0.02144 0.02157 0.02178 0.02861 0.04387 0.04829 0.04955 0.05566 0.05629 0.05707 0.07259 0.09865 0.10323 0.11092 0.11202 0.13324 0.14426 0.15972 0.15980 0.15997 0.16000 0.16001 0.16006 0.16019 0.16073 0.16168 0.16485 0.17858 0.18755 0.19928 0.22011 0.22212 0.22719 0.23539 0.23777 0.24428 0.24736 0.25000 0.25153 0.25716 0.27226 0.28152 0.29375 0.31558 0.31906 0.33315 0.33347 0.33776 0.33826 0.33890 0.34111 0.34389 0.35307 0.35339 0.35453 0.40026 0.41070 0.42757 0.43787 0.44005 0.46008 0.46841 0.47001 0.47615 0.48966 0.51359 0.56045 0.64999 0.97971 RFO step: Lambda=-1.29725322D-07. 1 2 3 0.00220877 0.00000195 0.00000000 0.00000119 0.00000014 0.00000014 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 D72 3.05668 3.07459 3.55941 3.50866 3.58377 3.58970 2.60356 1.93855 2.80925 2.45350 2.62394 1.92022 1.92017 2.96271 2.92060 2.09033 2.08074 2.08109 2.08932 2.08829 2.08572 2.65903 2.65857 2.65393 2.06860 2.65331 2.06633 2.70147 2.07077 2.70237 2.07101 2.11146 1.92928 1.92066 1.73869 1.91447 1.82131 1.50064 2.14956 1.92567 2.12201 1.97726 2.11113 2.11138 2.06055 1.90491 1.91633 1.88394 1.96106 1.89109 1.90480 1.85058 1.89109 1.87926 1.95626 1.95380 1.92851 2.02475 2.04412 2.21331 1.93405 1.92741 1.92048 1.89896 1.89346 1.88849 2.05439 2.07627 2.15172 2.06375 2.09968 2.11956 2.06107 2.09755 2.12450 2.10293 2.08888 2.09136 2.10578 2.08788 2.08953 2.10062 2.10143 2.08113 -0.89774 1.81469 -3.13853 -0.42611 1.16656 -2.40421 -2.60286 0.49704 -0.23901 2.86090 1.61015 -1.57314 -0.39862 -2.50166 1.69535 -2.98075 0.20559 3.04423 -0.14711 0.37842 -2.81293 -0.41245 1.74425 -2.46429 0.08658 -3.00478 3.12911 -0.00835 0.00504 -3.13242 0.53539 2.59559 -1.50926 -1.59456 0.46564 2.64398 2.58271 -1.64027 0.53807 2.99939 -1.17831 0.90535 -1.16033 0.94514 3.02880 0.93765 3.04313 -1.15640 3.09800 -0.02219 0.00004 -3.12015 -3.09505 0.05873 0.00240 -3.12702 -0.00064 -3.13568 3.11930 -0.01575 -0.00423 3.13852 3.12498 -0.01545 -3.13870 -0.00119 -0.00366 3.13384 3.14120 0.00370 -0.00155 -3.13905 0.00001 0.00003 -0.00011 -0.00005 0.00000 0.00003 0.00011 0.00001 0.00006 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 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-0.00063 -0.00083 -0.00085 -0.00105 -0.00068 -0.00087 0.00060 0.00051 0.00058 -0.00086 -0.00062 0.00059 0.00034 0.00026 0.00000 0.00014 0.00018 0.00016 0.00043 0.00069 0.00051 0.00075 -0.00077 -0.00053 -0.00053 -0.00019 -0.00078 -0.00067 -0.00032 -0.00091 -0.00037 -0.00002 -0.00061 0.00003 0.00004 0.00008 0.00007 0.00008 0.00013 -0.00019 -0.00018 -0.00014 -0.00016 -0.00006 0.00005 0.00014 0.00018 0.00012 -0.00003 -0.00009 -0.00001 0.00007 -0.00010 -0.00002 -0.00003 -0.00007 0.00003 -0.00001 0.00019 -0.00005 0.00011 -0.00013 -0.00017 0.00007 -0.00013 0.00011 -0.00008 -0.00008 -0.00032 -0.00012 -0.00004 0.00007 0.00009 0.00001 0.00017 0.00000 -0.00004 -0.00001 -0.00001 0.00011 0.00006 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00004 0.00008 0.00004 -0.00007 -0.00009 0.00018 0.00017 -0.00007 -0.00009 -0.00002 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00003 0.00006 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0.00033 0.00012 -0.00007 0.00003 0.00004 0.00005 0.00003 0.00001 0.00009 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00009 0.00014 -0.00022 0.00023 0.00006 -0.00007 -0.00005 0.00018 0.00030 -0.00009 0.00003 -0.00002 -0.00001 0.00005 -0.00007 0.00014 0.00019 0.00000 -0.00014 -0.00012 0.00017 0.00027 0.00022 -0.00028 -0.00021 -0.00011 0.00008 0.00005 -0.00016 -0.00007 0.00003 -0.00009 0.00002 0.00004 0.00008 0.00009 0.00004 -0.00013 0.00006 -0.00004 -0.00002 0.00006 -0.00011 0.00004 0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00004 0.00004 -0.00008 -0.00051 0.00037 -0.00061 0.00027 -0.00074 0.00015 -0.00180 -0.00208 -0.00207 -0.00235 -0.00182 -0.00210 0.00007 0.00016 0.00003 -0.00062 0.00012 0.00209 0.00127 0.00102 0.00020 0.00036 0.00041 0.00046 -0.00025 0.00058 0.00061 0.00076 -0.00083 -0.00068 -0.00020 0.00008 -0.00045 -0.00033 -0.00005 -0.00058 -0.00009 0.00019 -0.00034 0.00004 0.00003 0.00009 0.00004 0.00004 0.00010 -0.00021 -0.00022 -0.00016 -0.00011 -0.00006 0.00018 0.00024 0.00016 0.00005 -0.00014 -0.00025 -0.00012 -0.00003 -0.00017 -0.00009 0.00003 -0.00005 0.00014 0.00006 0.00016 0.00001 0.00008 -0.00007 -0.00012 0.00003 -0.00003 0.00011 3.05667 3.07458 3.55864 3.50854 3.58338 3.58991 2.60376 1.93856 2.80916 2.45346 2.62394 1.92026 1.92021 2.96304 2.92072 2.09027 2.08077 2.08113 2.08937 2.08832 2.08573 2.65911 2.65861 2.65392 2.06860 2.65329 2.06633 2.70149 2.07081 2.70239 2.07105 2.11137 1.92942 1.92045 1.73892 1.91453 1.82124 1.50059 2.14974 1.92597 2.12192 1.97729 2.11111 2.11137 2.06060 1.90484 1.91647 1.88413 1.96106 1.89095 1.90469 1.85075 1.89136 1.87948 1.95598 1.95359 1.92839 2.02483 2.04417 2.21315 1.93399 1.92743 1.92039 1.89898 1.89349 1.88857 2.05447 2.07631 2.15159 2.06381 2.09964 2.11954 2.06113 2.09744 2.12454 2.10297 2.08886 2.09134 2.10582 2.08786 2.08950 2.10067 2.10146 2.08105 -0.89825 1.81506 -3.13915 -0.42584 1.16582 -2.40406 -2.60466 0.49496 -0.24107 2.85855 1.60833 -1.57524 -0.39855 -2.50150 1.69538 -2.98137 0.20571 3.04633 -0.14584 0.37943 -2.81273 -0.41209 1.74466 -2.46383 0.08633 -3.00420 3.12972 -0.00759 0.00421 -3.13310 0.53519 2.59567 -1.50971 -1.59489 0.46559 2.64340 2.58263 -1.64007 0.53773 2.99943 -1.17828 0.90544 -1.16029 0.94518 3.02890 0.93743 3.04291 -1.15656 3.09789 -0.02225 0.00022 -3.11991 -3.09489 0.05878 0.00226 -3.12726 -0.00075 -3.13572 3.11913 -0.01584 -0.00420 3.13847 3.12512 -0.01540 -3.13854 -0.00118 -0.00358 3.13377 3.14109 0.00373 -0.00158 -3.13894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000020 0.006951 0.002209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.285023e-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 1 1 2 2 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 3 4 5 12 9 10 10 24 8 10 17 29 30 9 11 18 19 20 21 22 23 13 14 15 25 16 26 17 27 17 28 1.6175 1.627 1.8836 1.8567 1.8964 1.8996 1.3777 1.0258 1.4866 1.2983 1.3885 1.0161 1.0161 1.5678 1.5455 1.1062 1.1011 1.1013 1.1056 1.1051 1.1037 1.4071 1.4069 1.4044 1.0947 1.4041 1.0935 1.4296 1.0958 1.43 1.0959 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 9 1 1 10 8 17 17 29 6 6 6 9 9 11 2 2 2 8 8 19 2 2 5 8 8 8 21 21 22 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 7 7 15 1 1 1 1 1 1 2 5 5 5 6 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 4 5 12 5 12 12 10 10 24 24 10 29 30 30 9 11 18 11 18 18 8 19 20 19 20 20 5 6 6 21 22 23 22 23 23 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 120.9776 110.5397 110.0459 99.6194 109.691 104.3531 85.9804 123.1607 110.333 121.5823 113.2885 120.9588 120.9732 118.0607 109.1434 109.7975 107.9417 112.3607 108.3512 109.1372 106.0306 108.3513 107.6736 112.0853 111.9444 110.4952 116.0096 117.1197 126.8134 110.813 110.4322 110.0354 108.8025 108.487 108.2025 117.7078 118.9617 123.2843 118.244 120.3026 121.4417 118.0906 120.1808 121.7248 120.4888 119.6842 119.8259 120.6521 119.6268 119.7211 120.3569 120.4029 119.2398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 12 12 3 3 4 4 5 5 10 10 10 9 9 1 1 24 24 10 10 10 8 8 29 29 30 30 6 6 6 11 11 11 18 18 18 6 6 6 9 9 9 18 18 18 1 1 14 14 1 1 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 12 12 12 12 12 12 9 9 9 10 10 10 10 10 10 8 8 8 10 10 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 24 10 24 10 24 13 14 13 14 13 14 8 19 20 5 6 2 6 2 6 9 11 18 2 5 15 16 15 16 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 7 16 7 16 7 15 7 -51.4365 103.9739 -179.8246 -24.4142 66.8388 -137.7508 -149.1331 28.4784 -13.694 163.9174 92.2546 -90.134 -22.8395 -143.3348 97.1366 -170.7845 11.7794 174.4218 -8.4288 21.6817 -161.169 -23.6319 99.9384 -141.1936 4.9605 -172.1611 179.2847 -0.4783 0.2886 -179.4744 30.6755 148.7166 -86.474 -91.3618 26.6793 151.4887 147.9786 -93.9803 30.8292 171.8527 -67.5123 51.8726 -66.4823 54.1527 173.5377 53.7232 174.3582 -66.2569 177.5021 -1.2715 0.0022 -178.7715 -177.333 3.3649 0.1372 -179.1648 -0.0364 -179.6613 178.7226 -0.9024 -0.2424 179.8239 179.0483 -0.8854 -179.8342 -0.0685 -0.2098 179.5559 179.9777 0.2121 -0.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.2558999999998 AuxInfo=1/0/N:11,15,16,13,14,9,8,17,12,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:30SSO1O1NN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s2s8;s2s5s6;s8;s1;s12;s12;s13;s14;s7s15s16;s8;s9;s9;s11;s11;s11;s5;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.440743 0.000000 1.438596 4.900643 0.000000 1.452282 5.168519 2.498963 0.000000 1.762749 2.749381 2.596412 2.461689 0.000000 3.168301 2.642483 3.339784 4.454791 2.394431 0.000000 5.886537 7.991679 6.563422 6.534243 6.586822 6.026977 0.000000 4.647251 2.719549 4.723432 5.904760 3.684805 1.481513 6.708453 0.000000 5.336917 1.820431 5.537525 6.380691 3.940764 2.498589 7.905491 1.555496 0.000000 2.776593 1.817237 3.245771 3.780158 1.379470 1.296821 6.604061 2.350014 2.604428 0.000000 5.394866 3.773800 5.656339 6.635295 4.610260 2.456266 5.918411 1.530918 2.552118 3.395741 0.000000 1.694782 5.030811 2.598838 2.590608 2.756561 3.235659 4.191781 4.602651 5.579408 3.305337 4.864055 0.000000 2.688778 5.782149 3.832705 2.928128 3.578090 4.338749 3.687469 5.608667 6.465632 4.250513 5.634196 1.406400 0.000000 2.697090 5.324159 3.015461 3.876159 3.543224 2.987746 3.690523 4.130776 5.403005 3.593874 4.186466 1.406387 2.429680 0.000000 3.981046 6.669870 4.982394 4.304199 4.776231 5.063777 2.431515 6.137991 7.109832 5.207556 5.819049 2.429683 1.385147 2.812444 0.000000 3.988026 6.274913 4.378040 5.006969 4.752193 3.954387 2.430739 4.808577 6.149285 4.682677 4.413602 2.429608 2.809201 1.388258 2.460318 0.000000 4.498179 6.889460 5.206773 5.183466 5.267476 4.899648 1.388824 5.781640 6.964018 5.389888 5.253460 2.803482 2.420920 2.422382 1.421413 1.417577 0.000000 5.094814 3.497098 4.849193 6.435701 4.334689 2.099516 7.247216 1.123884 2.198909 3.080021 2.179399 5.141765 6.291797 4.493700 6.824462 5.192101 6.337958 0.000000 6.132556 2.420058 6.478793 7.118530 4.700536 3.296415 8.046883 2.222346 1.103381 3.407896 2.569794 6.187057 6.912437 5.990454 7.412163 6.552112 7.241024 2.940070 0.000000 5.966859 2.421132 5.950761 7.021477 4.600079 3.203629 8.853422 2.211201 1.103361 3.320842 3.332363 6.384487 7.376363 6.161761 8.078125 6.974672 7.894435 2.329767 1.779036 0.000000 6.455886 4.380344 6.640085 7.703306 5.602971 3.418263 6.687797 2.184586 2.843213 4.320340 1.093943 5.949229 6.705296 5.206566 6.816100 5.329118 6.165792 2.514571 2.589315 3.398951 0.000000 5.374957 3.659635 5.906679 6.463882 4.490754 2.769446 5.590517 2.190695 2.806244 3.398780 1.097291 4.736602 5.263455 4.274407 5.381480 4.407220 4.969569 3.109510 2.573465 3.783992 1.775231 0.000000 5.271873 4.581757 5.452935 6.577509 4.848444 2.664754 5.136053 2.175685 3.509358 3.800527 1.098817 4.497976 5.282889 3.566186 5.317360 3.591431 4.541373 2.533949 3.656550 4.227828 1.772775 1.759410 0.000000 2.431737 2.790696 3.298160 2.567904 1.030580 3.275829 7.361427 4.404896 4.333576 2.065487 5.365494 3.566280 4.147880 4.508331 5.392854 5.680744 6.057365 5.092010 5.028996 4.934840 6.306090 5.146335 5.725255 0.000000 2.839050 5.947860 4.137910 2.519274 3.635950 4.931914 4.577835 6.243572 6.902005 4.561729 6.391063 2.168685 1.098156 3.423069 2.150384 3.907276 3.418795 6.983168 7.347323 7.804762 7.466717 5.939217 6.170859 3.944127 0.000000 2.857306 5.125296 2.680857 4.227836 3.574266 2.581931 4.581689 3.645932 5.010736 3.407553 3.931489 2.172321 3.426129 1.099964 3.912367 2.155023 3.421010 3.764763 5.719241 5.617520 4.885793 4.289871 3.311713 4.594722 4.329774 0.000000 4.837302 7.411420 5.928025 4.911775 5.567990 6.025959 2.675636 7.059649 7.937027 6.068120 6.660845 3.413809 2.148563 3.897920 1.085482 3.445596 2.182182 7.807999 8.154137 8.943809 7.623731 6.106167 6.203484 6.057654 2.475018 4.997843 0.000000 4.845049 6.770682 5.011831 5.972113 5.528327 4.312688 2.678272 4.907497 6.359188 5.254502 4.350104 3.412160 3.894666 2.148060 3.447111 1.085474 2.180186 5.124531 6.724275 7.112000 5.116098 4.517229 3.360211 6.502916 4.992737 2.474430 4.348663 0.000000 6.459534 8.438879 6.967234 7.240908 7.165596 6.313825 1.004898 6.859232 8.151586 7.051804 5.976229 4.783919 4.499813 4.017060 3.341177 2.639977 2.086317 7.279272 8.283990 9.045363 6.641783 5.780615 5.081991 8.008103 5.458078 4.739073 3.669236 2.464891 0.000000 6.455399 8.645267 7.241766 6.919794 7.175612 6.839584 1.004853 7.557437 8.674969 7.301289 6.757655 4.782756 4.012785 4.502164 2.639112 3.339749 2.086784 8.158344 8.770985 9.659527 7.524081 6.325522 6.038764 7.868039 4.733929 5.461773 2.460164 3.671772 1.703640 0.000000 0.5239624 0.2927374 0.2169860 -14.03102 -13.98104 -9.99328 -9.97583 -9.94679 -9.93218 -9.93028 -9.92939 -9.92639 -9.91903 -9.91659 -9.88741 -7.93325 -7.69262 -5.95292 -5.95031 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AuxInfo=1/0/N:11,15,16,13,14,9,8,17,12,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:30SSO1O1NN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s2s8;s2s5s6;s8;s1;s12;s12;s13;s14;s7s15s16;s8;s9;s9;s11;s11;s11;s5;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611233 0.000000 1.617523 5.183803 0.000000 1.627002 5.414787 2.823583 0.000000 1.883557 2.793197 2.881332 2.686841 0.000000 3.236478 2.746387 3.388400 4.681327 2.393232 0.000000 6.039738 8.388085 6.757787 6.743260 6.802358 6.481166 0.000000 4.719056 2.774281 4.789322 6.125319 3.663091 1.486593 7.174704 0.000000 5.396167 1.896448 5.546443 6.577052 3.918819 2.489289 8.502150 1.567797 0.000000 2.878349 1.899587 3.422932 4.008274 1.377742 1.298337 6.952337 2.328479 2.588415 0.000000 5.407966 3.559291 5.745239 6.764494 4.429954 2.480911 6.447737 1.545513 2.586548 3.240798 0.000000 1.856703 5.302123 2.850017 2.851354 2.954493 3.477914 4.184130 4.799006 5.837133 3.539477 4.976394 0.000000 2.802988 6.035370 4.062898 3.090118 3.732057 4.622301 3.726621 5.854593 6.801054 4.485425 5.794001 1.407095 0.000000 2.820690 5.625749 3.177855 4.124281 3.726212 3.276962 3.728359 4.384667 5.696367 3.838437 4.436272 1.406856 2.476273 0.000000 4.112227 6.968011 5.202744 4.478979 4.948838 5.417475 2.444998 6.462079 7.550780 5.485332 6.094800 2.413000 1.404400 2.844427 0.000000 4.122725 6.618716 4.546050 5.241985 4.944224 4.331717 2.445972 5.174295 6.578372 4.972592 4.829373 2.410579 2.840880 1.404071 2.466937 0.000000 4.651386 7.241635 5.415802 5.403573 5.470312 5.309460 1.388530 6.175992 7.463707 5.706207 5.665585 2.795603 2.460334 2.462462 1.429559 1.430031 0.000000 5.225450 3.690800 4.960409 6.730788 4.427273 2.108710 7.571025 1.106157 2.184853 3.156629 2.175570 5.321610 6.499518 4.691793 7.064388 5.455084 6.618539 0.000000 6.354406 2.474623 6.598978 7.496191 4.815251 3.399968 8.920580 2.229006 1.101079 3.508821 2.661101 6.633366 7.494402 6.445909 8.126252 7.176047 7.991797 2.778692 0.000000 5.718802 2.465240 5.606359 6.895103 4.335495 2.987407 9.306216 2.227380 1.101264 3.096090 3.499041 6.400073 7.472386 6.246390 8.311840 7.234867 8.219593 2.391997 1.809496 0.000000 6.486566 4.199249 6.730113 7.854178 5.459777 3.442259 7.194156 2.196660 2.898225 4.204213 1.105621 6.056298 6.860812 5.427024 7.075162 5.703059 6.546258 2.485292 2.604263 3.711013 0.000000 5.363007 3.215885 5.993955 6.535217 4.198466 2.801612 6.356933 2.191407 2.793831 3.147256 1.105077 4.904671 5.504092 4.625315 5.807309 4.987334 5.575313 3.095226 2.748046 3.858875 1.797548 0.000000 5.239897 4.383392 5.538287 6.660093 4.633161 2.670535 5.515476 2.185317 3.537806 3.625562 1.103713 4.491691 5.302460 3.723136 5.430544 3.911511 4.809099 2.553772 3.741572 4.360016 1.792892 1.789240 0.000000 2.437813 2.908097 3.435910 2.645366 1.025838 3.288728 7.619782 4.426181 4.368210 2.104974 5.240643 3.743509 4.317145 4.671498 5.602493 5.878710 6.289175 5.209757 5.225122 4.690837 6.222388 4.909321 5.554648 0.000000 2.908038 6.147795 4.349549 2.600984 3.747484 5.151720 4.625815 6.431916 7.182676 4.745798 6.467969 2.175440 1.094656 3.458311 2.185053 3.935029 3.461806 7.155627 7.887401 7.828831 7.550568 6.062658 6.113800 4.081082 0.000000 2.936212 5.394991 2.778218 4.457514 3.719251 2.779894 4.628494 3.836356 5.201036 3.589613 4.144896 2.172929 3.456407 1.093456 3.937400 2.186708 3.464172 3.935572 6.014906 5.610522 5.075828 4.563038 3.484207 4.700611 4.343909 0.000000 4.969836 7.710885 6.159153 5.057769 5.739368 6.393242 2.687739 7.402879 8.417958 6.353846 6.945291 3.410332 2.167338 3.940214 1.095803 3.461020 2.191503 8.062675 8.936555 9.222568 7.896971 6.545678 6.313408 6.280592 2.518177 5.033189 0.000000 4.986646 7.143551 5.159841 6.223688 5.732200 4.703252 2.687342 5.314779 6.819588 5.555771 4.870922 3.408202 3.936800 2.166530 3.460362 1.095931 2.190898 5.414246 7.353701 7.442269 5.592381 5.209046 3.834369 6.712760 5.030933 2.520969 4.367952 0.000000 6.622474 8.790339 7.162642 7.481355 7.362324 6.728363 1.016136 7.282004 8.690180 7.361246 6.487855 4.786592 4.555279 4.055766 3.371513 2.659725 2.100519 7.557137 9.067360 9.471088 7.124844 6.529795 5.474837 8.242901 5.521289 4.789958 3.701363 2.467065 0.000000 6.617542 8.977267 7.471614 7.122432 7.363470 7.261565 1.016110 7.974230 9.229983 7.612861 7.199364 4.787223 4.054841 4.557446 2.658745 3.372442 2.100641 8.445091 9.615121 10.074570 7.944671 6.990137 6.322757 8.104820 4.787239 5.524004 2.467467 3.700975 1.742528 0.000000 0.5190719 0.2583156 0.2007712 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= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 46147 LenC2= 8215 LenP2D= 25792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.25D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1497.76585070768 -1497.48857365755 0.277277050128 -1498.11293968452 -0.624366026971 -1498.14558308856 -0.032643404038 -1498.35967787973 -0.214094791176 -1498.38808887951 -0.028410999781 -1498.39200879635 -0.003919916834 -1498.39277260639 -0.000763810045 -1498.39284336992 -0.000070763530 -1498.39284673998 -0.000003370054 -1498.39274042692 0.000106313062 -1498.39274046261 -0.000000035691 -1498.39274073581 -0.000000273204 -1498.39274110201 -0.000000366199 -1498.39274112521 -0.000000023205 -1498.39274112694 -0.000000001723 -1498.39274112698 -0.000000000040 -1498.39274112709 -0.000000000117 -1498.39274112705 0.000000000044 -1498.39274113 19 1.494777937338e+03 -6.566717963910e+03 2.055384610667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03902477e+00 3.08689550e+00 -3.56993132e-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 16 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021508640 0.090184154 -0.060292333 0.014842580 -0.022660680 -0.034313307 0.059755552 -0.038068430 0.179063098 -0.071591267 -0.129032310 -0.101455847 0.037978285 0.017384741 -0.025308606 -0.007167183 -0.001571481 0.008894399 0.001614164 -0.006742163 0.002139495 -0.006627337 -0.002092071 0.015189254 0.016805312 0.013552549 0.006384791 -0.002441515 0.008745462 0.011270941 -0.005922600 0.003390680 0.002772945 -0.040371380 0.057425810 0.001226113 0.002106411 -0.016264597 -0.012168597 0.012646965 -0.004027755 0.014884582 0.000607236 0.005476423 0.005154313 -0.002660126 -0.002062677 -0.003493211 -0.007268003 0.012063128 -0.003489912 -0.003333637 0.001652145 -0.009158660 -0.002602805 -0.000345667 0.000336817 -0.001188985 -0.001627172 -0.000373591 0.005931323 0.005148059 0.001211860 -0.000141319 -0.002127407 -0.005711169 -0.002021226 -0.000285483 0.003439405 -0.009000993 -0.000885263 0.006769470 0.000879072 0.000158662 0.001750025 -0.002644340 -0.001008755 -0.004116910 -0.004742813 0.000813927 -0.004207873 0.000074982 0.004811392 0.004297602 0.002795789 0.008106867 0.008528677 -0.007820784 -0.000112090 -0.009223769 0.179063098 0.032267197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1498.46852636728 -1498.46856521871 -0.000038851431 -1498.46856395054 0.000001268165 -1498.46856542644 -0.000001475900 -1498.46856548976 -0.000000063322 -1498.46856553078 -0.000000041015 -1498.46856553810 -0.000000007325 -1498.46856553831 -0.000000000206 -1498.46856553836 -0.000000000054 -1498.46856553836 0.000000000000 -1498.46856554 10 1.492989015995e+03 -6.458390217753e+03 2.002674840490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 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-0.02315 0.00523 -0.00112 0.01535 -0.00955 -0.01003 0.00687 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74105 1.22736 0.97805 1.00477 1.14809 0.57714 1.79625 1.79781 1.79606 0.20991 0.20869 0.20826 0.68291 0.71298 0.69793 0.48277 0.44485 0.29764 0.74108 1.22729 0.97837 1.00779 1.08382 0.85111 1.79452 1.80233 1.79749 0.21179 0.21073 0.21135 0.64483 0.74366 0.68315 0.51579 0.72966 0.60478 1.13288 0.85886 0.98378 1.01615 1.18039 1.21895 0.85760 0.46033 0.47981 0.29729 1.13286 0.85889 0.98000 1.01309 1.16674 1.02857 1.06860 0.47368 0.39243 0.42604 1.15938 0.83090 0.82502 0.82225 0.99275 1.01669 1.02621 0.28967 0.25611 0.36583 1.15972 0.83042 0.87686 0.74337 1.01351 0.91333 1.00238 0.24872 0.06992 0.17120 1.15903 0.83141 0.81188 0.75870 1.05055 1.03815 1.06745 0.32217 0.30659 0.34140 1.17444 0.81411 0.73991 0.55525 0.80845 0.83597 0.92358 0.05976 0.02521 0.19267 1.17440 0.81414 0.72282 0.79490 0.90990 0.88809 0.82633 0.16906 0.23007 0.16846 1.17458 0.81421 0.77791 0.41135 0.82281 0.84510 0.84124 0.12692 0.08216 0.15130 1.17426 0.81434 0.72765 0.68045 0.91470 0.86762 0.92312 0.20859 0.14499 0.21910 1.17437 0.81397 0.74546 0.57230 0.84347 0.82564 0.92838 0.10546 0.02924 0.06599 1.17440 0.81406 0.75666 0.53924 0.84496 0.89402 0.87103 0.03915 0.13052 0.15825 1.17441 0.81403 0.76115 0.52717 0.88909 0.84852 0.86871 0.11766 -0.00911 0.15714 1.17431 0.81417 0.74539 0.53934 0.88983 0.86976 0.87489 0.21206 0.12062 0.15000 1.17431 0.81416 0.74487 0.54506 0.86532 0.89368 0.87687 0.12045 0.21912 0.15934 1.17447 0.81412 0.77377 0.30578 0.83433 0.82776 0.88526 -0.01846 -0.01871 -0.09622 0.51615 0.24303 0.50898 0.22933 0.51165 0.19974 0.51019 0.27984 0.50786 0.26040 0.50906 0.25605 0.47965 0.16854 0.50697 0.20894 0.50479 0.20200 0.51337 0.25468 0.51356 0.25488 0.49385 0.19049 0.49384 0.19063 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 S S O O N N N C C C C C C C C C C H H H H H H H H H H H H H 0.987474 0.160417 -0.486037 -0.540899 -0.584813 -0.029425 -0.687334 -0.129354 -0.698160 -0.047585 -0.674825 -0.104291 -0.222287 -0.148777 -0.390369 -0.413168 0.517897 0.240826 0.261690 0.288619 0.209971 0.231742 0.234885 0.351811 0.284093 0.293202 0.231950 0.231558 0.315653 0.315535 0.00000 -1.09933144e+00 3.10197257e+00 -2.28153926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7942 7.8844 -0.5799 8.3850 -87.0580 -118.9163 -118.0392 -10.9877 3.2869 9.3684 20.9465 -10.9118 -10.0347 -10.9877 3.2869 9.3684 -159.3019 129.0062 44.7465 -47.7532 104.0877 11.1139 -49.8163 28.6705 18.8405 0.1776 -3999.8354 -2159.0588 -750.4643 -140.0130 445.8922 -119.2027 -40.3211 299.5378 -42.1068 -883.8191 -893.4112 -463.7907 -14.9426 20.3806 -5.0030 0 -1498.4685655 8.207E-9 4.37E-5 15.57322,-8.1126913,-7.4605287,-8.1691165,2.4437635,6.9651999 C01 [X(C10H13N3O2S2)] -1.0993314 3.1019726 -0.2281539 @ 0.000059295 0.000086405 -0.000098896 0.000018667 -0.000002856 -0.000026529 0.000007817 0.000008919 0.000001531 -0.000029553 -0.000026763 0.000001709 -0.000200546 -0.000090277 0.000080901 -0.000068854 -0.000064822 0.000002763 0.000002921 -0.000021842 0.000020372 0.000017906 0.000047507 0.000062606 0.000030816 -0.000047195 -0.000070263 0.000125380 0.000069091 0.000018940 -0.000035640 0.000034880 -0.000021222 0.000102903 -0.000097909 0.000001751 -0.000052032 0.000054307 -0.000022505 -0.000054359 0.000042627 0.000032903 0.000037566 -0.000018447 0.000021351 0.000023317 -0.000041770 -0.000015229 -0.000035031 0.000049560 0.000002434 0.000017384 -0.000002097 -0.000022391 -0.000011830 0.000018550 0.000012687 -0.000010502 -0.000007555 0.000009420 0.000013734 0.000005198 0.000004003 0.000008522 -0.000003493 -0.000005560 0.000010515 -0.000014262 0.000011505 0.000009706 0.000005783 -0.000021260 0.000000141 -0.000000153 0.000002654 0.000005226 -0.000012083 -0.000004649 -0.000011541 0.000006574 -0.000007039 0.000006606 0.000007244 0.000015977 0.000013526 0.000010812 0.000017658 -0.000002059 0.000004068 -0.000005623 258.2558999999998 AuxInfo=1/0/N:11,15,16,13,14,9,8,17,12,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:30SSO1O1NN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s2s8;s2s5s6;s8;s1;s12;s12;s13;s14;s7s15s16;s8;s9;s9;s11;s11;s11;s5;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000222766 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13N3O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.2558999999998 0 1 AuxInfo=1/0/N:11,15,16,13,14,9,8,17,12,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:30SSO1O1NN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s2s8;s2s5s6;s8;s1;s12;s12;s13;s14;s7s15s16;s8;s9;s9;s11;s11;s11;s5;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27219.inp" -scrdir="/scratch/" chk=000222766-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 000222766 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000215 0.000074 0.040483 0.015370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.965481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.2578172748 212 484 212 71 71 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 30 30 30 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 0 258.2558999999998 AuxInfo=1/0/N:11,15,16,13,14,9,8,17,12,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:30SSO1O1NN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s2s8;s2s5s6;s8;s1;s12;s12;s13;s14;s7s15s16;s8;s9;s9;s11;s11;s11;s5;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611233 0.000000 1.617524 5.183804 0.000000 1.627001 5.414787 2.823582 0.000000 1.883557 2.793196 2.881332 2.686841 0.000000 3.236478 2.746387 3.388401 4.681327 2.393231 0.000000 6.039737 8.388085 6.757787 6.743259 6.802358 6.481166 0.000000 4.719056 2.774281 4.789322 6.125318 3.663090 1.486593 7.174705 0.000000 5.396167 1.896448 5.546444 6.577052 3.918818 2.489289 8.502150 1.567797 0.000000 2.878349 1.899587 3.422932 4.008274 1.377742 1.298337 6.952337 2.328479 2.588415 0.000000 5.407965 3.559291 5.745239 6.764493 4.429953 2.480911 6.447737 1.545513 2.586548 3.240798 0.000000 1.856702 5.302123 2.850017 2.851354 2.954493 3.477914 4.184130 4.799006 5.837133 3.539477 4.976393 0.000000 2.802988 6.035371 4.062899 3.090118 3.732058 4.622301 3.726620 5.854594 6.801055 4.485426 5.794001 1.407096 0.000000 2.820690 5.625749 3.177856 4.124280 3.726212 3.276962 3.728359 4.384667 5.696367 3.838437 4.436271 1.406855 2.476273 0.000000 4.112227 6.968011 5.202745 4.478979 4.948838 5.417475 2.444997 6.462079 7.550780 5.485332 6.094799 2.413001 1.404400 2.844427 0.000000 4.122724 6.618716 4.546050 5.241985 4.944224 4.331717 2.445973 5.174294 6.578371 4.972592 4.829372 2.410579 2.840880 1.404071 2.466937 0.000000 4.651385 7.241634 5.415802 5.403573 5.470312 5.309459 1.388530 6.175991 7.463707 5.706206 5.665585 2.795602 2.460334 2.462461 1.429558 1.430031 0.000000 5.225451 3.690800 4.960410 6.730788 4.427273 2.108710 7.571025 1.106157 2.184853 3.156629 2.175570 5.321610 6.499518 4.691794 7.064389 5.455084 6.618539 0.000000 6.354407 2.474624 6.598979 7.496191 4.815251 3.399969 8.920581 2.229007 1.101079 3.508822 2.661102 6.633366 7.494403 6.445909 8.126252 7.176047 7.991797 2.778692 0.000000 5.718802 2.465240 5.606359 6.895103 4.335495 2.987408 9.306217 2.227380 1.101265 3.096090 3.499041 6.400073 7.472387 6.246391 8.311840 7.234867 8.219593 2.391997 1.809497 0.000000 6.486565 4.199249 6.730113 7.854178 5.459776 3.442258 7.194156 2.196660 2.898224 4.204213 1.105621 6.056297 6.860812 5.427023 7.075161 5.703058 6.546257 2.485292 2.604264 3.711013 0.000000 5.363007 3.215885 5.993955 6.535217 4.198466 2.801613 6.356933 2.191407 2.793831 3.147256 1.105076 4.904671 5.504092 4.625315 5.807309 4.987333 5.575313 3.095226 2.748047 3.858876 1.797548 0.000000 5.239897 4.383392 5.538288 6.660093 4.633161 2.670535 5.515476 2.185318 3.537806 3.625562 1.103713 4.491691 5.302460 3.723135 5.430544 3.911511 4.809098 2.553772 3.741573 4.360017 1.792892 1.789240 0.000000 2.437812 2.908098 3.435910 2.645366 1.025838 3.288728 7.619782 4.426181 4.368210 2.104974 5.240643 3.743508 4.317145 4.671497 5.602493 5.878709 6.289174 5.209758 5.225123 4.690838 6.222388 4.909322 5.554648 0.000000 2.908038 6.147795 4.349550 2.600984 3.747484 5.151720 4.625815 6.431917 7.182676 4.745798 6.467969 2.175441 1.094656 3.458311 2.185053 3.935030 3.461806 7.155628 7.887401 7.828832 7.550568 6.062658 6.113800 4.081082 0.000000 2.936213 5.394992 2.778219 4.457514 3.719251 2.779894 4.628494 3.836356 5.201036 3.589613 4.144895 2.172929 3.456407 1.093456 3.937400 2.186708 3.464171 3.935572 6.014907 5.610523 5.075828 4.563038 3.484207 4.700611 4.343910 0.000000 4.969836 7.710885 6.159153 5.057769 5.739369 6.393242 2.687738 7.402879 8.417958 6.353846 6.945291 3.410333 2.167338 3.940214 1.095803 3.461019 2.191503 8.062676 8.936556 9.222569 7.896971 6.545678 6.313408 6.280592 2.518178 5.033189 0.000000 4.986646 7.143551 5.159841 6.223688 5.732200 4.703251 2.687343 5.314779 6.819588 5.555771 4.870922 3.408202 3.936800 2.166530 3.460362 1.095931 2.190899 5.414246 7.353701 7.442270 5.592380 5.209046 3.834368 6.712759 5.030934 2.520968 4.367952 0.000000 6.622473 8.790338 7.162642 7.481355 7.362324 6.728363 1.016136 7.282004 8.690180 7.361246 6.487855 4.786592 4.555279 4.055765 3.371513 2.659725 2.100519 7.557137 9.067360 9.471088 7.124843 6.529795 5.474837 8.242901 5.521290 4.789958 3.701362 2.467066 0.000000 6.617542 8.977267 7.471614 7.122433 7.363471 7.261565 1.016110 7.974230 9.229983 7.612861 7.199364 4.787224 4.054841 4.557446 2.658745 3.372442 2.100642 8.445092 9.615122 10.074571 7.944670 6.990136 6.322757 8.104821 4.787240 5.524004 2.467467 3.700976 1.742528 0.000000 C10H13N3O2S2 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 0 258.2558999999998 AuxInfo=1/0/N:11,15,16,13,14,9,8,17,12,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:30SSO1O1NN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s2s8;s2s5s6;s8;s1;s12;s12;s13;s14;s7s15s16;s8;s9;s9;s11;s11;s11;s5;s13;s14;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5190720 0.2583156 0.2007712 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= 9316 NPrTT= 46147 LenC2= 8215 LenP2D= 25792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.25D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1497.79345490285 -1497.08550160007 0.707953302779 -1497.88273983338 -0.797238233309 -1497.91637202038 -0.033632187006 -1498.18976967526 -0.273397654879 -1498.40362630567 -0.213856630405 -1498.45667481986 -0.053048514187 -1498.46673696699 -0.010062147131 -1498.46788647340 -0.001149506417 -1498.46833590085 -0.000449427449 -1498.46834504427 -0.000009143419 -1498.46835436400 -0.000009319733 -1498.46859020263 -0.000235838631 -1498.46859012153 0.000000081101 -1498.46859026739 -0.000000145858 -1498.46859112646 -0.000000859068 -1498.46859141508 -0.000000288616 -1498.46859142696 -0.000000011882 -1498.46859142812 -0.000000001159 -1498.46859142849 -0.000000000377 -1498.46859142851 -0.000000000012 -1498.46859142849 0.000000000018 -1498.46859143 22 1.492988749178e+03 -6.458389982654e+03 2.002674824773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735046. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.08D-14 1.08D-09 XBig12= 4.38D+02 9.85D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.08D-14 1.08D-09 XBig12= 2.28D+02 2.44D+00. 90 vectors produced by pass 2 Test12= 1.08D-14 1.08D-09 XBig12= 8.65D-01 1.42D-01. 90 vectors produced by pass 3 Test12= 1.08D-14 1.08D-09 XBig12= 6.21D-04 2.58D-03. 70 vectors produced by pass 4 Test12= 1.08D-14 1.08D-09 XBig12= 7.89D-08 2.32D-05. 10 vectors produced by pass 5 Test12= 1.08D-14 1.08D-09 XBig12= 9.00D-12 4.13D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.08D-09 XBig12= 3.10D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.12D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.636 -16.983 189.955 -9.711 -17.701 141.044 376.693 -46.155 394.632 -21.861 -72.430 360.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1943.300S Mon Dec 4 08:33:44 2017 -88.30868 -88.09151 -18.76793 -18.76505 -14.04366 -14.03465 -13.98924 -9.99883 -9.98004 -9.95234 -9.94779 -9.93524 -9.93417 -9.93225 -9.92564 -9.92456 -9.88990 -7.89882 -7.69223 -5.91846 -5.91743 -5.91600 -5.71520 -5.71129 -5.70133 -0.98070 -0.88881 -0.88345 -0.86842 -0.82342 -0.79483 -0.71560 -0.70935 -0.70254 -0.68567 -0.63898 -0.60467 -0.58462 -0.56492 -0.55592 -0.52319 -0.50122 -0.49889 -0.47809 -0.45108 -0.43193 -0.42430 -0.42130 -0.41405 -0.40517 -0.40029 -0.39157 -0.37101 -0.36926 -0.36171 -0.35054 -0.34077 -0.33511 -0.32857 -0.32302 -0.30433 -0.29264 -0.26331 -0.25171 -0.24882 -0.24294 -0.23893 -0.22234 -0.21903 -0.20106 -0.19605 -0.09785 -0.06795 -0.05685 -0.03171 -0.02040 -0.01315 0.00863 0.02752 0.04127 0.04704 0.07955 0.08424 0.08798 0.09198 0.09929 0.10868 0.11678 0.13536 0.14077 0.14412 0.14957 0.15747 0.16027 0.17106 0.17348 0.19946 0.20534 0.21039 0.21902 0.24072 0.25738 0.26212 0.26938 0.27496 0.28524 0.28923 0.30356 0.31471 0.31692 0.31855 0.33065 0.33776 0.34105 0.35052 0.35503 0.35652 0.36859 0.37416 0.38122 0.38213 0.39281 0.40152 0.41198 0.41762 0.42187 0.43090 0.44303 0.44439 0.45928 0.47192 0.47996 0.48685 0.50723 0.52106 0.52290 0.56010 0.57028 0.59464 0.60401 0.60429 0.61246 0.62779 0.63463 0.64250 0.65645 0.65784 0.68153 0.70171 0.71898 0.75166 0.75874 0.76392 0.78099 0.80720 0.82283 0.84495 0.85814 0.86968 0.88533 0.89389 0.92667 0.93194 0.94360 0.95314 0.97177 0.97937 1.01327 1.02046 1.03033 1.05435 1.07873 1.09384 1.10021 1.12331 1.13804 1.19218 1.19746 1.23358 1.27239 1.32476 1.32657 1.37857 1.42628 1.44440 1.48812 1.58782 5.06209 5.08162 5.11946 5.12837 5.14698 5.20129 7.36174 7.42021 22.25772 22.40117 22.50302 22.51569 22.55490 22.59300 22.60854 22.63263 22.68716 22.75556 31.46719 31.47244 31.53733 41.43247 41.45453 191.59797 191.66877 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 S S O O N N N C C C C C C C C C C H H H H H H H H H H H H H 0.987331 0.160524 -0.486020 -0.540906 -0.584787 -0.029383 -0.687310 -0.129621 -0.698196 -0.047510 -0.674720 -0.104474 -0.222155 -0.148658 -0.390467 -0.413081 0.517884 0.240876 0.261700 0.288646 0.209951 0.231729 0.234877 0.351805 0.284045 0.293233 0.231946 0.231552 0.315651 0.315537 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 S S O O N N N C C C C C C C C C C 0.987331 0.160524 -0.486020 -0.540906 -0.232982 -0.029383 -0.056122 0.111255 -0.147850 -0.047510 0.001837 -0.104474 0.061889 0.144575 -0.158521 -0.181529 0.517884 0.00000 1.21759544e+00 -2.98677303e+00 -6.92356010e-01 2.24636041e+02 -1.69825459e+01 1.89955199e+02 -9.71087749e+00 -1.77008395e+01 1.41044112e+02 0.0015 0.0020 0.0022 4.5334 7.9291 14.8737 22.4673 36.0394 50.7914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1482 35.8950 50.6904 73.5653 86.2117 105.4892 131.7880 139.5856 182.6819 202.5254 221.0310 236.2267 241.7335 293.8551 321.0292 339.6893 392.3830 404.6690 411.3082 413.8970 417.5421 424.0967 436.8067 442.1849 499.1709 516.2728 568.9086 578.4709 597.1752 622.7612 630.8250 700.0873 719.6564 742.1342 802.3356 807.2114 810.5943 820.1279 832.6581 876.8085 903.6188 940.2316 959.1991 965.4000 980.6955 1013.3883 1021.6772 1047.9830 1052.8101 1089.0407 1132.9210 1151.2145 1185.5820 1198.3371 1230.8682 1278.9101 1304.2055 1314.1663 1316.4938 1323.9202 1381.8827 1402.6245 1437.3758 1442.7297 1464.6189 1475.1033 1490.6971 1585.7023 1613.6198 1646.6549 1648.5659 2984.1587 3013.9016 3043.0198 3083.8892 3094.3607 3123.4507 3134.5436 3137.0494 3164.6155 3177.5867 3522.8804 3562.3470 3701.2001 4.9000 4.8800 4.1132 6.0959 6.0912 3.4948 5.6377 6.3235 6.3097 8.8536 7.5574 6.7189 1.1280 6.5532 4.8467 2.5080 3.6013 3.3341 1.4968 1.5634 5.2533 2.5231 1.7512 1.8380 4.4500 2.7514 10.3539 5.5500 6.2221 6.8388 5.6647 5.9755 2.9096 3.2682 4.2860 1.4485 3.2862 6.5377 1.8155 1.7605 2.5734 1.4040 5.1801 1.5636 5.1529 1.7002 1.4539 1.4068 2.4797 1.6472 1.1954 2.0498 1.1142 2.1922 1.2718 1.2936 1.2898 1.3887 1.5809 2.5636 1.2098 5.7731 3.7592 1.0858 1.0480 1.0496 2.9185 7.4420 4.7907 1.6679 3.1716 1.0352 1.0837 1.0590 1.1000 1.1000 1.1096 1.0900 1.0894 1.0959 1.0954 1.0789 1.0452 1.1039 0.0014 0.0037 0.0062 0.0194 0.0267 0.0229 0.0577 0.0726 0.1241 0.2140 0.2175 0.2209 0.0388 0.3334 0.2943 0.1705 0.3267 0.3217 0.1492 0.1578 0.5396 0.2674 0.1969 0.2117 0.6533 0.4321 1.9744 1.0942 1.3073 1.5627 1.3282 1.7256 0.8878 1.0605 1.6256 0.5561 1.2722 2.5908 0.7416 0.7975 1.2380 0.7313 2.8081 0.8586 2.9199 1.0287 0.8941 0.9103 1.6194 1.1511 0.9040 1.6005 0.9227 1.8548 1.1352 1.2466 1.2926 1.4131 1.6143 2.6474 1.3611 6.6918 4.5760 1.3316 1.3245 1.3456 3.8212 11.0252 7.3494 2.6646 5.0786 5.4315 5.8001 5.7777 6.1635 6.2056 6.3779 6.3098 6.3168 6.4663 6.5163 7.8890 7.8145 8.9101 1.1417 0.7691 0.6076 0.2899 0.4218 0.7921 2.0818 2.9699 1.2989 3.6790 6.3653 5.7395 0.4824 29.9724 9.1659 1.2170 27.4524 4.2676 1.3180 2.5685 80.2126 51.8442 171.1718 233.9941 11.6415 17.7643 14.0171 18.5052 6.4494 7.4894 193.1613 20.2099 0.8247 5.5302 51.5971 1.6521 15.6895 94.2786 78.4968 38.6951 71.3316 0.8471 64.1057 10.3350 9.1486 39.3294 2.5459 11.6961 55.7214 83.7462 13.5032 3.3162 45.0034 23.7211 21.2516 20.2341 5.4966 6.3311 122.5077 65.9228 17.9833 4.9913 2.8957 7.7165 11.0688 6.2136 65.4873 7.2366 173.9677 211.4007 342.8960 24.5609 13.3325 34.6471 44.2789 19.0366 10.5026 13.6374 12.3674 6.2242 6.6463 72.1035 112.6070 25.5564 16 16 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