Gaussian 09 GINC-KIMIK2106 CBGUSER 000131483 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.20309999999984 0 1 AuxInfo=1/0/N:16,18,19,14,15,17,20,12,13,11,10,8,7,6,9,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1/rA:31SO1O1O1O1NNN2NNC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;;s4s5;;s6s7s8;s1;s6s9;s12;s12;s6;s8s13;s14;s15;s10s18s19;s7;s14;s15;s16;s16;s16;s17;s18;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26131.inp" -scrdir="/scratch/" chk=000131483.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131483 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 R32 1 1 1 1 4 5 6 6 6 7 7 8 8 9 10 10 10 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 2 3 7 12 9 9 11 13 16 11 21 11 17 13 20 30 31 14 15 17 18 22 19 23 24 25 26 27 20 28 20 29 1.4582 1.4578 1.7229 1.746 1.2643 1.2645 1.3774 1.3664 1.4456 1.4382 1.0253 1.3245 1.3723 1.399 1.4102 1.0113 1.0114 1.3949 1.3948 1.3752 1.3951 1.0863 1.3949 1.0864 1.0902 1.093 1.0931 1.0807 1.3948 1.087 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 11 11 13 1 1 11 11 4 4 5 20 20 30 6 6 7 1 1 14 6 6 9 12 12 18 12 12 19 6 6 6 24 24 25 8 8 13 14 14 20 15 15 20 10 10 18 1 1 1 1 1 1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 7 12 7 12 12 13 16 16 11 21 21 17 5 13 13 30 31 31 7 8 8 14 15 15 9 17 17 18 22 22 19 23 23 24 25 26 25 26 26 13 27 27 20 28 28 20 29 29 18 19 19 118.7964 108.0849 107.7409 109.5507 108.6712 102.8111 108.0591 125.2832 126.6577 118.0782 118.2545 117.8107 105.3977 120.8688 119.5771 119.5541 120.041 120.0401 119.9188 125.4536 110.5469 123.9995 120.0102 119.9878 120.0021 123.7589 104.8291 131.4119 119.9985 121.2918 118.7082 120.0014 121.1781 118.8192 111.0206 108.8727 108.8972 108.1185 107.9219 112.0241 111.1672 120.9054 127.9274 119.9941 119.3106 120.6952 120.0014 119.3101 120.6884 119.9961 120.0014 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 12 12 2 2 3 3 7 7 13 13 16 16 11 11 16 16 11 11 11 13 13 13 1 1 21 21 17 17 11 11 4 4 5 5 30 30 31 31 1 1 15 15 1 1 14 14 6 6 9 9 12 12 22 22 12 12 23 23 14 14 28 28 15 15 29 29 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 7 7 7 7 7 7 12 12 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 11 11 11 11 11 11 17 17 13 13 13 13 20 20 20 20 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 21 11 21 11 21 14 15 14 15 14 15 7 8 7 8 9 17 9 17 24 25 26 24 25 26 6 8 6 8 6 7 13 27 6 17 6 17 18 19 18 19 18 22 18 22 19 23 19 23 8 27 8 27 20 28 20 28 20 29 20 29 10 19 10 19 10 18 10 18 -88.2933 119.2075 42.5279 -109.9713 157.9414 5.4422 -24.0174 155.9734 -153.9552 26.0356 89.9989 -90.0103 -179.9646 -0.0135 0.0239 179.9749 -179.9606 -0.0125 0.0512 179.9993 -0.5439 118.3668 -119.2282 179.4424 -61.6469 60.7581 -157.5215 22.5337 -4.8996 175.1556 0.0334 179.9854 -0.0422 179.96 179.9354 0.0023 -0.1063 179.9606 -0.0977 179.9356 -179.9437 0.0896 179.9923 -0.4628 0.0014 179.5463 -179.9851 0.4212 0.0057 -179.5879 0.0339 -179.9684 179.9764 -0.026 -0.0009 179.8998 -179.5575 0.3432 -0.0133 -179.917 179.5899 -0.3138 -179.9734 -0.0067 0.1272 -179.906 179.9805 0.0138 -0.1172 179.9161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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= 10731 NPrTT= 55067 LenC2= 8945 LenP2D= 28314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.59D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00173 0.00452 0.00792 0.01466 0.01556 0.01558 0.01653 0.01731 0.01867 0.01981 0.02018 0.02035 0.02153 0.02157 0.02159 0.02161 0.02166 0.02204 0.02307 0.02402 0.03447 0.04510 0.07591 0.07967 0.09172 0.10060 0.10195 0.10405 0.12768 0.15057 0.15206 0.15685 0.15848 0.15976 0.15999 0.16003 0.16010 0.16137 0.16294 0.16580 0.17113 0.18888 0.20965 0.22028 0.23268 0.23645 0.24055 0.24573 0.24860 0.25012 0.25381 0.26360 0.26803 0.27108 0.28084 0.33726 0.34566 0.35058 0.35166 0.35185 0.35274 0.35408 0.35949 0.36660 0.39237 0.42257 0.42347 0.42644 0.43091 0.43888 0.44607 0.45598 0.45743 0.45767 0.46424 0.46500 0.46526 0.47722 0.49229 0.50839 0.53308 0.54001 0.62041 0.76656 0.78143 0.82017 RFO step: Lambda=-4.68943814D-08. 1 2 3 0.00142327 0.00000252 0.00000000 0.00000237 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.07082 3.07929 3.83959 3.49005 2.45255 2.46717 2.65643 2.65790 2.78535 2.59504 1.95384 2.60551 2.59121 2.69514 2.62021 1.92069 1.92065 2.66300 2.66085 2.66790 2.65056 2.06787 2.65226 2.06838 2.08574 2.07354 2.08489 2.05323 2.70398 2.07054 2.70243 2.07065 2.12967 1.85423 1.93455 1.78497 1.91167 1.81551 1.84291 2.18698 2.25274 2.00408 1.80194 2.04850 1.84537 2.16299 2.04287 2.07733 2.11109 2.11229 2.05981 2.19442 1.94314 2.14561 2.07343 2.05803 2.15173 2.19363 1.86346 2.22480 2.05960 2.10677 2.11655 2.06352 2.10016 2.11935 1.89725 1.91141 1.94130 1.90933 1.91888 1.88552 1.92886 2.14359 2.21052 2.10718 2.08547 2.09050 2.10325 2.08835 2.09159 2.10036 2.10201 2.08081 0.32197 -1.92943 2.57244 0.32104 -1.72084 2.31094 -0.68717 2.45446 -3.08663 0.05499 1.29895 -1.84261 -3.09920 0.03782 0.07563 -3.07055 3.04757 -0.04259 -0.12895 3.06407 0.50868 2.59385 -1.60644 -2.59168 -0.50651 1.57638 -2.01838 1.12829 0.10363 -3.03288 -0.01687 3.12029 -0.01125 -3.13143 3.07863 -0.12503 -0.06459 3.01494 0.00109 3.14158 -3.13732 0.00317 3.11825 -0.04833 -0.02338 3.09323 -3.11483 0.00828 0.02679 -3.13328 0.03457 -3.12946 -3.05438 0.06478 0.00657 3.13905 -3.10989 0.02259 -0.01333 3.12712 -3.13623 0.00422 -3.13708 0.00561 0.01365 -3.12684 3.14055 -0.00214 0.00010 3.14060 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00015 0.00080 0.00001 0.00002 0.00004 0.00000 0.00004 -0.00005 0.00008 0.00009 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00014 -0.00004 -0.00003 0.00017 -0.00018 0.00001 -0.00021 0.00018 -0.00049 -0.00006 -0.00043 -0.00001 -0.00004 0.00000 0.00004 0.00002 0.00002 -0.00004 -0.00020 0.00002 0.00019 -0.00002 0.00002 0.00000 0.00010 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00020 -0.00003 -0.00010 0.00002 0.00001 -0.00009 0.00004 0.00004 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00014 0.00107 0.00009 0.00102 0.00020 0.00113 0.00088 0.00086 0.00088 0.00086 0.00093 0.00091 -0.00012 -0.00024 0.00025 0.00013 0.00006 0.00026 -0.00033 -0.00013 0.00225 0.00237 0.00218 0.00271 0.00283 0.00264 0.00013 0.00027 -0.00075 -0.00062 0.00011 -0.00001 0.00006 -0.00010 0.00015 -0.00009 0.00014 -0.00010 -0.00007 -0.00006 -0.00011 -0.00010 0.00003 -0.00003 0.00005 -0.00001 -0.00008 -0.00007 -0.00010 -0.00009 -0.00021 -0.00004 -0.00001 0.00016 0.00001 0.00003 0.00007 0.00009 0.00008 0.00005 0.00008 0.00005 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00033 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00010 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00007 -0.00014 -0.00002 0.00022 -0.00004 -0.00013 0.00017 -0.00011 -0.00036 -0.00013 -0.00001 -0.00002 -0.00005 0.00007 0.00000 -0.00002 0.00002 -0.00004 0.00006 -0.00002 0.00005 -0.00002 -0.00002 0.00013 0.00000 -0.00011 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00004 -0.00006 0.00000 0.00015 -0.00006 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00038 0.00014 -0.00043 0.00010 -0.00043 0.00010 0.00016 0.00013 0.00023 0.00021 0.00030 0.00027 0.00013 0.00012 -0.00008 -0.00009 0.00023 -0.00014 0.00044 0.00006 0.00196 0.00207 0.00206 0.00171 0.00183 0.00182 0.00001 0.00003 -0.00071 -0.00069 -0.00004 -0.00005 -0.00006 0.00004 0.00014 0.00059 0.00015 0.00060 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00001 0.00009 0.00006 0.00003 0.00004 0.00000 0.00013 0.00002 -0.00026 -0.00037 -0.00002 0.00002 -0.00011 -0.00008 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00023 -0.00015 0.00113 -0.00006 0.00002 0.00004 0.00000 0.00005 -0.00005 0.00013 0.00012 -0.00012 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00007 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00008 0.00019 -0.00010 -0.00016 0.00014 0.00004 -0.00002 -0.00034 0.00035 -0.00060 -0.00042 -0.00056 -0.00002 -0.00007 -0.00005 0.00011 0.00002 0.00000 -0.00003 -0.00024 0.00008 0.00016 0.00003 0.00000 -0.00003 0.00023 -0.00005 -0.00017 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00015 -0.00009 -0.00010 0.00016 -0.00005 -0.00007 0.00003 0.00004 -0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00024 0.00121 -0.00034 0.00112 -0.00023 0.00123 0.00103 0.00099 0.00111 0.00107 0.00122 0.00118 0.00001 -0.00012 0.00017 0.00004 0.00029 0.00012 0.00010 -0.00007 0.00421 0.00445 0.00424 0.00442 0.00466 0.00445 0.00015 0.00030 -0.00146 -0.00131 0.00008 -0.00006 0.00000 -0.00005 0.00028 0.00050 0.00029 0.00051 -0.00008 -0.00007 -0.00011 -0.00009 0.00000 0.00004 0.00004 0.00008 -0.00002 -0.00005 -0.00006 -0.00009 -0.00008 -0.00002 -0.00027 -0.00021 0.00000 0.00005 -0.00004 0.00002 0.00004 0.00004 0.00007 0.00007 -0.00001 -0.00002 -0.00006 -0.00007 -0.00001 0.00000 -0.00001 0.00000 3.07105 3.07914 3.84072 3.49000 2.45257 2.46721 2.65643 2.65794 2.78530 2.59516 1.95396 2.60539 2.59120 2.69513 2.62020 1.92069 1.92066 2.66301 2.66087 2.66796 2.65056 2.06786 2.65226 2.06839 2.08578 2.07350 2.08496 2.05323 2.70398 2.07055 2.70244 2.07065 2.12959 1.85441 1.93445 1.78481 1.91181 1.81554 1.84288 2.18664 2.25309 2.00349 1.80152 2.04794 1.84535 2.16292 2.04282 2.07744 2.11111 2.11229 2.05978 2.19418 1.94322 2.14577 2.07345 2.05803 2.15170 2.19386 1.86340 2.22463 2.05960 2.10677 2.11654 2.06355 2.10016 2.11933 1.89740 1.91132 1.94119 1.90949 1.91883 1.88546 1.92889 2.14363 2.21044 2.10720 2.08546 2.09050 2.10324 2.08836 2.09158 2.10037 2.10201 2.08080 0.32173 -1.92822 2.57210 0.32215 -1.72107 2.31217 -0.68613 2.45545 -3.08552 0.05606 1.30017 -1.84143 -3.09918 0.03769 0.07580 -3.07051 3.04786 -0.04246 -0.12885 3.06401 0.51289 2.59830 -1.60220 -2.58726 -0.50185 1.58084 -2.01823 1.12859 0.10218 -3.03418 -0.01680 3.12023 -0.01124 -3.13148 3.07891 -0.12453 -0.06430 3.01545 0.00101 3.14150 -3.13742 0.00307 3.11825 -0.04829 -0.02333 3.09331 -3.11485 0.00823 0.02673 -3.13338 0.03449 -3.12948 -3.05465 0.06457 0.00657 3.13911 -3.10993 0.02261 -0.01330 3.12716 -3.13616 0.00430 -3.13708 0.00559 0.01359 -3.12692 3.14054 -0.00214 0.00008 3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.008055 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.519777e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 6 6 6 7 7 8 8 9 10 10 10 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 2 3 7 12 9 9 11 13 16 11 21 11 17 13 20 30 31 14 15 17 18 22 19 23 24 25 26 27 20 28 20 29 1.625 1.6295 2.0318 1.8469 1.2978 1.3056 1.4057 1.4065 1.4739 1.3732 1.0339 1.3788 1.3712 1.4262 1.3866 1.0164 1.0164 1.4092 1.4081 1.4118 1.4026 1.0943 1.4035 1.0945 1.1037 1.0973 1.1033 1.0865 1.4309 1.0957 1.4301 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 11 11 13 1 1 11 11 4 4 5 20 20 30 6 6 7 1 1 14 6 6 9 12 12 18 12 12 19 6 6 6 24 24 25 8 8 13 14 14 20 15 15 20 10 10 18 1 1 1 1 1 1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 7 12 7 12 12 13 16 16 11 21 21 17 5 13 13 30 31 31 7 8 8 14 15 15 9 17 17 18 22 22 19 23 23 24 25 26 25 26 26 13 27 27 20 28 28 20 29 29 18 19 19 122.0211 106.2393 110.8417 102.2714 109.5305 104.0209 105.5908 125.3047 129.0725 114.8256 103.2436 117.3703 105.7322 123.9302 117.0476 119.0222 120.9563 121.0252 118.0183 125.7312 111.334 122.9343 118.7985 117.9164 123.2851 125.6858 106.7682 127.4717 118.0062 120.7088 121.2691 118.2312 120.3305 121.4296 108.7042 109.5156 111.2281 109.3966 109.9439 108.0325 110.5153 122.8186 126.6532 120.7327 119.4884 119.7768 120.5074 119.6534 119.8392 120.342 120.4365 119.2215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 12 12 2 2 3 3 7 7 13 13 16 16 11 11 16 16 11 11 11 13 13 13 1 1 21 21 17 17 11 11 4 4 5 5 30 30 31 31 1 1 15 15 1 1 14 14 6 6 9 9 12 12 22 22 12 12 23 23 14 14 28 28 15 15 29 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 7 7 7 7 7 7 12 12 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 11 11 11 11 11 11 17 17 13 13 13 13 20 20 20 20 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 21 11 21 11 21 14 15 14 15 14 15 7 8 7 8 9 17 9 17 24 25 26 24 25 26 6 8 6 8 6 7 13 27 6 17 6 17 18 19 18 19 18 22 18 22 19 23 19 23 8 27 8 27 20 28 20 28 20 29 20 29 10 19 10 19 10 18 10 18.4478 -110.5481 147.3898 18.394 -98.597 132.4072 -39.3718 140.63 -176.8509 3.1509 74.4244 -105.5738 -177.5708 2.1668 4.333 -175.9293 174.6129 -2.4401 -7.3884 175.5586 29.1454 148.6168 -92.0423 -148.4922 -29.0208 90.32 -115.6446 64.6465 5.9378 -173.7711 -0.9668 178.7795 -0.6443 -179.4174 176.3924 -7.1636 -3.7006 172.7434 0.0627 179.9992 -179.7551 0.1814 178.6625 -2.7689 -1.3394 177.2292 -178.4667 0.4742 1.5352 -179.5239 1.9806 -179.3046 -175.0033 3.7115 0.3766 179.8546 -178.1836 1.2944 -0.764 179.1707 -179.6927 0.242 -179.7412 0.3215 0.7823 -179.155 179.9403 -0.1225 0.0057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.20309999999984 AuxInfo=1/0/N:16,18,19,14,15,17,20,12,13,11,10,8,7,6,9,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1/rA:31SO1O1O1O1NNN2NNC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;;s4s5;;s6s7s8;s1;s6s9;s12;s12;s6;s8s13;s14;s15;s10s18s19;s7;s14;s15;s16;s16;s16;s17;s18;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458177 0.000000 1.457751 2.509815 0.000000 7.108447 7.637558 6.907770 0.000000 6.765845 7.498619 6.815606 2.199486 0.000000 4.001525 4.748225 4.234726 3.569187 2.782261 0.000000 1.722912 2.579627 2.602771 5.914488 5.258585 2.502699 0.000000 3.061293 3.436811 3.037718 4.255069 4.533375 2.220790 2.439842 0.000000 6.238793 6.867384 6.174162 1.264281 1.264470 2.439023 4.896315 3.639029 0.000000 5.945912 6.539499 6.559347 12.164560 11.011686 8.671985 6.547443 8.788469 11.037033 0.000000 2.714644 3.400498 3.044101 4.510944 4.121788 1.377371 1.438172 1.324465 3.566937 7.917811 0.000000 1.745994 2.593521 2.608289 8.474088 7.784971 5.104783 2.711269 4.686836 7.478573 4.199918 4.034900 0.000000 4.874885 5.477940 4.854079 2.302578 2.302470 1.366362 3.612155 2.266556 1.399047 9.932288 2.220567 6.198386 0.000000 2.725877 2.943403 3.851455 9.415127 8.633991 5.961989 3.502267 5.603376 8.386201 3.704995 4.914877 1.394885 7.113476 0.000000 2.725472 3.845825 2.972448 8.848874 8.052312 5.561052 3.502009 5.378021 7.838543 3.704967 4.674443 1.394762 6.653805 2.415930 0.000000 4.700028 5.564031 5.095193 4.268742 2.689410 1.445634 3.046611 3.609081 3.006906 8.393499 2.507447 5.381066 2.513045 6.117217 5.683631 0.000000 4.393205 4.796109 4.225272 2.933513 3.625080 2.172520 3.541527 1.372330 2.528569 9.963912 2.145393 5.954165 1.375171 6.895505 6.525777 3.585973 0.000000 4.024170 4.320580 4.989832 10.581847 9.629264 7.064057 4.700625 6.912967 9.499726 2.429153 6.132228 2.416139 8.284892 1.395054 2.789804 7.016737 8.171977 0.000000 4.023718 4.979208 4.347212 10.081227 9.111281 6.729013 4.700319 6.731439 9.019834 2.429274 5.941140 2.415907 7.893618 2.789711 1.394867 6.642087 7.862357 2.415978 0.000000 4.535742 5.170199 5.189379 10.884197 9.846566 7.400410 5.196938 7.398951 9.785531 1.410170 6.570623 2.789748 8.630813 2.416026 2.416009 7.251289 8.597284 1.394815 1.394880 0.000000 2.385850 3.322583 3.289277 6.289077 5.273394 2.725348 1.025335 3.327642 5.155603 6.037241 2.120286 2.718305 4.024608 3.381989 3.320135 2.742851 4.256294 4.372891 4.325163 4.770283 0.000000 2.891897 2.593004 4.201571 9.388414 8.700750 6.013180 3.574175 5.516660 8.398059 4.567747 4.920784 2.167910 7.107115 1.086310 3.408856 6.258062 6.818389 2.140595 3.875805 3.391567 3.591958 0.000000 2.889262 4.203165 2.629160 8.343986 7.637325 5.280322 3.572255 5.097847 7.390301 4.568924 4.480637 2.166683 6.258943 3.408220 1.086394 5.477550 6.131363 3.876017 2.141698 3.392402 3.486275 4.320478 0.000000 4.236367 5.144959 4.828905 5.321557 3.769363 2.099743 2.607838 3.919942 4.067567 7.383146 2.634456 4.620431 3.391636 5.248928 4.918393 1.090160 4.243203 6.049617 5.765147 6.280057 1.985127 5.444351 4.860543 0.000000 5.279426 6.309572 5.437634 4.237178 2.495548 2.075239 3.763736 4.181544 3.021602 8.670093 3.189286 5.867397 2.834121 6.730859 5.925482 1.092970 3.997616 7.541171 6.831951 7.586357 3.420954 7.009886 5.558874 1.767516 0.000000 5.484675 6.162273 6.011127 4.227265 2.480854 2.075636 3.772723 4.184306 3.011318 9.104468 3.194456 6.184891 2.829115 6.763400 6.604389 1.093087 3.996027 7.655172 7.515024 7.997848 3.471783 6.775288 6.487942 1.765409 1.812580 0.000000 5.145475 5.402015 4.822880 2.907913 4.202837 3.229765 4.511813 2.138873 2.971401 10.872328 3.170607 6.788158 2.210445 7.738730 7.365918 4.611953 1.080726 9.048679 8.731813 9.489702 5.290052 7.620294 6.926143 5.315418 4.951405 4.948843 0.000000 4.873540 4.929018 5.941937 11.363618 10.375922 7.835312 5.482192 7.695575 10.272633 2.670127 6.917037 3.396512 9.066725 2.147666 3.876750 7.742586 8.959431 1.087004 3.405687 2.162177 5.140235 2.449010 4.962999 6.750346 8.335336 8.278687 9.832821 0.000000 4.872906 5.935190 4.959713 10.520162 9.504664 7.290174 5.481810 7.402901 9.469367 2.670149 6.612827 3.396209 8.420836 3.876588 2.147436 7.128617 8.450638 3.405567 1.086935 2.162106 5.067756 4.962722 2.450663 6.290536 7.161558 8.046413 9.307608 4.311626 0.000000 6.511356 6.931051 7.260517 12.807973 11.628475 9.270523 7.091976 9.377759 11.666905 1.011263 8.500930 4.786923 10.552014 4.022576 4.517826 8.969134 10.579024 2.634828 3.342607 2.106905 6.576078 4.709429 5.454883 7.928763 9.322730 9.600994 11.492941 2.443930 3.677228 0.000000 6.511262 7.244301 6.954711 12.512045 11.322103 9.088246 7.091966 9.281693 11.387685 1.011360 8.402155 4.786935 10.332496 4.517919 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74091 1.22757 0.97509 1.00619 1.15528 0.38173 1.79899 1.79899 1.80040 0.20867 0.20848 0.20714 0.73712 0.73386 0.75893 0.50195 0.39921 0.23715 1.13257 0.85901 0.96176 1.01788 1.22990 1.06055 1.10658 0.44499 0.32600 0.36855 1.13257 0.85901 0.96130 1.02174 1.22304 1.21551 0.95943 0.43097 0.43442 0.27238 1.13270 0.85886 0.98716 0.92545 1.00370 1.25565 1.05109 0.25096 0.38146 0.35693 1.13266 0.85892 0.98166 0.92615 1.36346 0.89158 1.07202 0.43809 0.18076 0.38074 1.15910 0.83105 0.83148 0.66362 0.98150 1.00329 1.14418 0.09274 0.09537 0.38222 1.15923 0.83099 0.81007 0.84571 0.91420 0.99260 1.18848 0.20807 0.26387 0.49346 1.15973 0.83032 0.88896 0.74447 0.95553 1.09253 0.89491 -0.02247 0.20406 0.26700 1.15950 0.83059 0.89581 0.56648 1.00097 0.97671 0.99842 0.15502 0.08302 0.28768 1.15904 0.83141 0.81162 0.76165 1.00568 1.12571 1.01962 0.27479 0.43635 0.26679 1.17429 0.81446 0.77881 0.13781 0.83014 0.86342 0.87156 -0.08488 0.12374 0.15607 1.17416 0.81395 0.73929 0.53471 0.85390 0.89558 0.94388 0.02048 0.15562 0.09965 1.17410 0.81428 0.76476 0.16026 0.79029 0.91866 0.94904 -0.08501 -0.02911 0.19761 1.17438 0.81402 0.75657 0.52176 0.88027 0.81745 0.92319 0.00352 0.16502 0.15197 1.17437 0.81403 0.75532 0.52198 0.90105 0.80035 0.92087 0.08048 0.09873 0.14475 1.17418 0.81434 0.73914 0.69188 0.96284 0.77724 0.97865 0.17219 0.07412 0.22895 1.17432 0.81416 0.76776 0.50841 0.88047 0.93553 0.80665 0.11419 0.15808 0.19751 1.17427 0.81412 0.74671 0.52618 0.90440 0.84448 0.90965 0.17573 0.18152 0.11423 1.17427 0.81412 0.74671 0.52469 0.89332 0.85624 0.90919 0.12282 0.22709 0.12141 1.17445 0.81405 0.77565 0.28879 0.82435 0.80452 0.93855 -0.02666 0.06838 -0.20177 0.48428 0.16320 0.51211 0.20151 0.51304 0.20511 0.52069 0.28822 0.51050 0.21884 0.50997 0.21616 0.51100 0.19621 0.51679 0.24112 0.51691 0.24173 0.49588 0.18887 0.49592 0.18932 -10.6415 7.7237 -1.4915 13.2334 -114.3813 -133.8076 -119.9018 -23.5141 -1.1978 1.8877 8.3156 -11.1107 2.7951 -23.5141 -1.1978 1.8877 -499.2611 52.6725 -1.9737 -10.8709 46.1956 -30.2236 -8.0537 26.8325 9.9724 -17.1274 -8647.9389 -1357.9999 -472.4637 -1010.4692 32.3697 -118.8632 -6.7218 2.7845 24.6674 -1625.5633 -1394.4447 -298.3041 61.8855 -33.7374 -29.1191 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 0 286.20309999999984 AuxInfo=1/0/N:16,18,19,14,15,17,20,12,13,11,10,8,7,6,9,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1/rA:31SO1O1O1O1NNN2NNC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;;s4s5;;s6s7s8;s1;s6s9;s12;s12;s6;s8s13;s14;s15;s10s18s19;s7;s14;s15;s16;s16;s16;s17;s18;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625008 0.000000 1.629492 2.846740 0.000000 7.114591 6.482250 8.314495 0.000000 6.773866 6.374787 7.591880 2.297927 0.000000 3.976149 3.904511 4.882744 3.650279 2.881010 0.000000 2.031823 2.935236 2.861981 5.890904 5.336134 2.473149 0.000000 3.430490 3.372046 4.863933 4.212142 4.615928 2.299416 2.417764 0.000000 6.261408 5.772608 7.316516 1.297835 1.305569 2.520438 4.912453 3.666661 0.000000 6.028701 6.773092 6.741711 10.915220 11.475634 8.813225 6.838152 6.890665 10.548603 0.000000 2.890853 3.111142 4.020240 4.536499 4.222651 1.405724 1.373236 1.378777 3.625354 7.414110 0.000000 1.846856 2.861306 2.842232 7.975852 8.011637 5.183172 3.058995 3.851057 7.301437 4.182140 3.843150 0.000000 4.913763 4.546263 6.053257 2.324184 2.354841 1.406498 3.575117 2.286974 1.426206 9.175973 2.239882 5.883248 0.000000 2.811445 3.250507 4.135034 7.548777 7.984969 5.324991 3.634810 3.477934 7.085494 3.725926 3.973206 1.409200 5.695859 0.000000 2.797950 4.035900 3.065679 9.284971 9.186411 6.314135 3.967508 5.126117 8.553596 3.725103 4.987333 1.408062 7.132713 2.479195 0.000000 4.491812 4.528547 4.942663 4.452611 2.883712 1.473942 3.062019 3.713642 3.170995 9.830778 2.558013 5.976020 2.600789 6.391856 6.949424 0.000000 4.608562 4.228992 5.999224 2.878994 3.689745 2.262108 3.513954 1.371211 2.545021 8.077143 2.192369 5.177088 1.411791 4.703855 6.482561 3.707307 0.000000 4.111821 4.602117 5.250255 8.582748 9.188533 6.587442 4.870863 4.588351 8.226796 2.444268 5.221011 2.410275 6.862525 1.402614 2.841374 7.699172 5.748300 0.000000 4.104959 5.185357 4.463113 10.139270 10.247925 7.409285 5.126277 5.933274 9.517567 2.444707 6.028449 2.412912 8.092361 2.846130 1.403517 8.168756 7.272375 2.467877 0.000000 4.642247 5.433250 5.401916 9.840696 10.266707 7.545178 5.519231 5.724185 9.389279 1.386558 6.143764 2.795606 7.991474 2.462929 2.460237 8.517019 6.971864 1.430883 1.430063 0.000000 2.481903 3.459001 2.710219 6.304841 5.366349 2.680883 1.033928 3.323435 5.192434 7.577561 2.064046 3.746105 3.997362 4.536992 4.429811 2.732908 4.248169 5.752714 5.672398 6.255550 0.000000 2.937548 2.919696 4.485243 6.586808 7.195167 4.703995 3.495833 2.708786 6.216625 4.621823 3.453625 2.181338 4.873886 1.094269 3.463336 5.898738 3.795826 2.181305 3.939817 3.462230 4.482400 0.000000 2.907846 4.295338 2.558305 9.738617 9.388931 6.515660 4.093476 5.686327 8.893765 4.624514 5.289975 2.176512 7.499239 3.461451 1.094539 6.925876 7.032238 3.935552 2.184030 3.461643 4.302333 4.352568 0.000000 3.852022 4.005483 4.040108 5.398162 3.923034 2.105730 2.742474 3.998721 4.151581 9.513297 2.699107 5.493659 3.405839 6.118730 6.363116 1.103724 4.293855 7.459275 7.662784 8.161218 2.190316 5.758913 6.211696 0.000000 5.258913 5.007134 5.720206 4.146686 2.333290 2.111178 4.041958 4.358134 2.901170 10.714583 3.383691 6.816536 2.779128 7.165570 7.854405 1.097269 4.064273 8.500547 9.088690 9.394031 3.758490 6.573241 7.839197 1.796280 0.000000 5.160189 5.442370 5.475461 4.829631 3.064186 2.137134 3.474396 4.260183 3.547765 10.218325 3.109893 6.520803 3.143211 6.969822 7.378388 1.103278 4.255588 8.204841 8.556310 8.942951 3.005083 6.550781 7.307235 1.807251 1.780651 0.000000 5.436464 4.931929 6.914599 2.774348 4.217672 3.317091 4.504790 2.162337 2.940320 8.248199 3.235080 5.780032 2.237215 5.067586 7.103660 4.729677 1.086524 5.944203 7.748465 7.257253 5.296684 4.078109 7.762192 5.355264 4.977002 5.250267 0.000000 4.974787 5.238471 6.237839 8.552200 9.420727 7.004314 5.576954 4.831538 8.359162 2.686748 5.699293 3.407343 7.067203 2.163526 3.936996 8.235281 5.821442 1.095685 3.461436 2.192067 6.525518 2.510111 5.031178 8.111918 8.981030 8.750159 5.814751 0.000000 4.963818 6.124726 5.035933 11.171141 11.192605 8.335156 5.971768 6.959714 10.511283 2.688860 6.971794 3.410145 9.086229 3.941865 2.166163 9.003446 8.310778 3.462080 1.095742 2.192050 6.403212 5.035537 2.516456 8.443017 9.950618 9.331243 8.808915 4.369435 0.000000 6.610248 7.195515 7.485773 10.909199 11.665287 9.120481 7.331906 7.055876 10.660691 1.016384 7.746469 4.784109 9.333913 4.051959 4.553756 10.239710 8.139794 2.657145 3.371397 2.098904 8.148085 4.779985 5.520081 10.008815 11.086489 10.644210 8.176451 2.465338 3.702754 0.000000 6.609144 7.472692 7.118029 11.815369 12.273410 9.556274 7.454757 7.732303 11.394710 1.016366 8.150790 4.786806 10.006201 4.556620 4.054720 10.494468 8.959953 3.371723 2.659609 2.099580 8.109146 5.519493 4.787401 10.118040 11.412344 10.838469 9.182011 3.700748 2.469843 1.742574 0.000000 0.6674545 0.1451198 0.1266461 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= 220 220 220 220 220 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 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 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 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= 10731 NPrTT= 55067 LenC2= 8948 LenP2D= 28256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 219 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1358.01795155182 -1358.13707027567 -0.119118723844 -1355.54826173325 2.588808542422 -1358.38293924775 -2.834677514505 -1358.28653185812 0.096407389630 -1358.63172010695 -0.345188248825 -1358.70002132007 -0.068301213121 -1358.76280139991 -0.062780079843 -1358.77781018459 -0.015008784682 -1358.77872422545 -0.000914040862 -1358.77889616701 -0.000171941552 -1358.77896962270 -0.000073455694 -1358.77898538570 -0.000015763002 -1358.77899286271 -0.000007477011 -1358.77899680972 -0.000003947007 -1358.77894668527 0.000050124447 -1358.77894537870 0.000001306569 -1358.77894698450 -0.000001605793 -1358.77894623596 0.000000748540 -1358.77894732932 -0.000001093360 -1358.77894743857 -0.000000109247 -1358.77894743931 -0.000000000744 -1358.77894743932 -0.000000000011 -1358.77894743928 0.000000000037 -1358.77894743931 -0.000000000031 -1358.77894744 25 1.355737332923e+03 -6.575114332443e+03 2.168497439695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206507. IVT= 180532 IEndB= 180532 NGot= 2818572288 MDV= 2465528862 LenX= 2465528862 LenY= 2465475521 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.18668311e+00 3.03875129e+00 -5.86804141e-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 16 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.028778227 0.070615896 -0.025768792 -0.011269177 -0.118614719 -0.111076554 0.041696130 -0.031064907 0.158376378 0.027693039 -0.031355205 0.011415031 -0.007555655 0.049385743 -0.010965698 -0.038897889 0.030852953 -0.012507095 0.068189755 0.043538534 -0.006896661 0.005288320 -0.031809503 0.004693371 0.002868032 -0.010515514 0.001734416 0.018831175 -0.010334150 -0.000142338 -0.035071724 0.017319196 -0.012365759 -0.027051728 0.028004589 -0.003437944 0.007184494 -0.007404696 0.002438935 -0.004492173 -0.001291727 -0.013626237 0.000611393 0.007853054 0.011431528 -0.000711372 0.010443459 -0.002094539 0.009776656 -0.036250984 0.009569206 0.005739546 -0.011156578 -0.015308591 0.012244140 -0.000350354 0.016382508 -0.041526852 0.023881718 0.000022900 -0.001309235 -0.003103078 -0.001606985 0.003809112 -0.005317198 -0.002841661 0.004801125 -0.002762410 0.004424521 -0.008947076 -0.001394149 -0.001639049 0.003504441 0.008222377 -0.001341607 0.002939607 0.008256559 -0.000497852 0.003574452 -0.002227694 0.001180695 -0.003799593 0.000065055 -0.004030084 -0.002223919 0.002935572 0.004337132 -0.003969311 0.001095607 -0.001980238 -0.003147484 0.002482555 0.002121064 0.158376378 0.030246623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1358.86889263779 -1358.86889959587 -0.000006958080 -1358.86889600878 0.000003587087 -1358.86889967664 -0.000003667858 -1358.86889982215 -0.000000145510 -1358.86889983209 -0.000000009943 -1358.86889983406 -0.000000001967 -1358.86889983486 -0.000000000809 -1358.86889983491 -0.000000000044 -1358.86889983491 -0.000000000002 -1358.86889983 10 1.353614327415e+03 -6.502735848024e+03 2.134326025994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206507. IVT= 180532 IEndB= 180532 NGot= 2818572288 MDV= 2465528862 LenX= 2465528862 LenY= 2465475521 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.305197 -18.793538 -18.793123 -18.784575 -18.784017 -14.212666 -14.101433 -14.053893 -14.042663 -14.022052 -10.026674 -10.005381 -9.988418 -9.963405 -9.962434 -9.960375 -9.944114 -9.940596 -9.934009 -9.932540 -7.896865 -5.917013 -5.914705 -5.913907 -1.102957 -0.989375 -0.980352 -0.945396 -0.897035 -0.876687 -0.860911 -0.852083 -0.803983 -0.758000 -0.717797 -0.711163 -0.686638 -0.651696 -0.637579 -0.593042 -0.577335 -0.560763 -0.545723 -0.518502 -0.510034 -0.506680 -0.485566 -0.484002 -0.475768 -0.455213 -0.445179 -0.437255 -0.430506 -0.425698 -0.422099 -0.412280 -0.408911 -0.401016 -0.389540 -0.384434 -0.378463 -0.373286 -0.336993 -0.314366 -0.293864 -0.286671 -0.276706 -0.265777 -0.261843 -0.261022 -0.260072 -0.255289 -0.253944 -0.245970 -0.233780 -0.215230 -0.210036 -0.143507 -0.119381 -0.081366 -0.065327 -0.037996 -0.019069 -0.000024 0.005069 0.008510 0.034543 0.039874 0.055369 0.065415 0.078183 0.079173 0.089523 0.095256 0.102797 0.126434 0.128490 0.134736 0.140260 0.142247 0.151948 0.160203 0.171899 0.189800 0.195018 0.196701 0.200821 0.208278 0.228712 0.250701 0.253550 0.262513 0.267012 0.273328 0.281195 0.284792 0.296896 0.306757 0.308647 0.314527 0.320444 0.326038 0.330133 0.333781 0.342864 0.352316 0.365961 0.367730 0.370285 0.374347 0.387577 0.393063 0.398032 0.406690 0.413002 0.416019 0.422830 0.435570 0.449392 0.458258 0.460805 0.470896 0.488485 0.499262 0.517889 0.525161 0.533304 0.548385 0.563224 0.572924 0.584767 0.594729 0.601449 0.621186 0.622876 0.630471 0.639215 0.643911 0.661093 0.685361 0.690559 0.700642 0.718908 0.740172 0.746101 0.760735 0.767256 0.773020 0.785885 0.797557 0.814087 0.817316 0.831502 0.843140 0.868148 0.877328 0.888402 0.896876 0.909418 0.915120 0.935837 0.965071 0.972695 0.979341 0.989140 1.019730 1.027367 1.044718 1.081995 1.093047 1.115186 1.181078 1.186719 1.209883 1.220870 1.299438 1.317015 1.325524 1.369438 1.405919 1.409475 1.446007 1.491578 1.550488 1.581357 1.734886 5.057022 5.080692 5.139294 7.376463 22.245754 22.346445 22.411988 22.507297 22.516200 22.544210 22.594521 22.598756 22.679169 22.747646 31.329608 31.431909 31.459253 31.475358 31.524095 41.406645 41.432270 41.455207 41.551905 191.618646 121.097980 29.117173 29.117173 29.118705 29.118754 22.047219 22.045506 22.046722 22.046707 22.046434 15.957122 15.955014 15.958041 15.953228 15.957147 15.954240 15.954889 15.954621 15.955090 15.954959 18.406329 17.467931 17.474773 17.476754 2.461503 2.293111 2.130185 2.790979 2.860189 1.854188 2.052375 1.976351 1.629096 2.113629 1.981687 1.621230 1.677674 2.222799 2.198279 1.421907 1.691617 1.956621 1.844595 1.460801 1.270834 1.394919 1.730857 2.347668 1.629546 2.087212 2.049906 1.496472 1.785233 1.995030 1.316936 1.507528 1.431031 2.082591 1.317609 1.310681 1.599386 1.143832 1.372733 1.295646 1.641853 2.051575 1.666192 2.176174 1.841150 2.424141 2.250796 1.651330 2.323551 2.167733 2.511559 1.941224 1.572907 2.789374 2.627418 2.606844 1.398058 2.279774 2.249120 2.477216 2.251131 2.725723 1.392555 1.427658 1.826559 3.243497 1.333736 1.728355 1.417512 1.910304 1.700790 1.875584 1.226024 1.329794 1.761013 1.449017 1.636318 2.034960 2.026789 1.317388 1.503904 1.258661 1.399080 1.634572 1.975484 1.466533 1.334695 1.981478 1.565761 2.179607 1.522955 1.509765 1.573472 1.343473 1.394939 1.607074 1.967855 2.146639 1.995993 2.087204 1.816867 1.713575 1.536661 2.119530 1.728063 2.448538 1.712961 1.848274 1.870996 1.990078 2.079017 2.037848 2.856790 2.505520 2.478703 2.338288 1.902529 2.494106 2.604621 2.220830 2.698867 2.504188 2.342365 2.566942 2.249385 2.456830 2.631368 3.003987 2.389061 2.363800 2.236504 2.380937 2.367972 2.342196 2.410699 2.489423 2.516444 2.437140 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6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22730 0.97864 1.00426 1.15293 0.59593 1.79764 1.79583 1.79663 0.20979 0.20840 0.20939 0.69936 0.69419 0.69138 0.53148 0.28698 0.45488 1.13289 0.85886 0.98411 1.01695 1.17830 0.87258 1.19919 0.46330 0.30731 0.47971 1.13287 0.85888 0.98184 1.01277 1.21821 1.02232 1.01651 0.49635 0.40544 0.38945 1.13278 0.85882 0.99147 0.93500 1.34744 0.94944 0.98442 0.44452 0.26866 0.30261 1.13276 0.85885 0.98815 0.93575 1.11625 1.08941 1.08080 0.33222 0.34428 0.36119 1.15922 0.83101 0.83222 0.70025 0.98011 1.04764 1.04743 0.09759 0.25002 0.23843 1.15968 0.83052 0.85875 0.84970 1.01070 0.94036 0.99816 0.30024 0.22903 0.31473 1.15984 0.83023 0.89238 0.78016 1.10979 0.89990 0.89219 0.23546 0.11625 0.15754 1.15961 0.83055 0.89188 0.62193 0.98524 0.96795 0.97332 0.16340 0.15449 0.20774 1.15903 0.83140 0.81266 0.75921 0.99191 1.09069 1.07288 0.23824 0.37425 0.35290 1.17436 0.81437 0.78233 0.19933 0.80532 0.88126 0.86269 0.07434 0.08429 0.10998 1.17437 0.81398 0.74645 0.58041 0.79733 0.92453 0.87692 -0.01352 0.10174 0.08048 1.17426 0.81427 0.76711 0.22163 0.83989 0.86505 0.88766 -0.06274 0.06139 0.07791 1.17440 0.81402 0.76042 0.53495 0.93545 0.84290 0.82952 0.08899 0.14323 0.02852 1.17440 0.81406 0.75666 0.54251 0.88067 0.85386 0.87593 -0.02539 0.17048 0.18839 1.17423 0.81440 0.73690 0.71097 0.93264 0.91076 0.85421 0.16084 0.18186 0.14094 1.17438 0.81417 0.77089 0.50341 0.84198 0.87912 0.87724 0.10895 0.17620 0.17711 1.17432 0.81416 0.74648 0.54351 0.88528 0.86603 0.88251 0.08728 0.18006 0.22397 1.17431 0.81417 0.74593 0.53871 0.91249 0.86457 0.85712 0.18665 0.16231 0.13005 1.17447 0.81412 0.77430 0.30525 0.84504 0.86399 0.83810 -0.06583 -0.05220 -0.01753 0.48866 0.19808 0.50379 0.20211 0.50674 0.20738 0.50955 0.26876 0.50322 0.20930 0.50787 0.23254 0.50799 0.20160 0.51291 0.25164 0.51303 0.25279 0.49311 0.18733 0.49334 0.18858 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 S O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H 0.923918 -0.493195 -0.534628 -0.215157 -0.239658 -0.183921 -0.491863 -0.073724 0.043887 -0.683169 0.211731 -0.082688 0.353584 -0.152420 -0.231562 -0.617720 -0.323450 -0.403590 -0.386309 0.520280 0.313253 0.294105 0.285881 0.221689 0.287477 0.259585 0.290413 0.235445 0.234178 0.319558 0.318071 0.00000 -3.39350985e+00 1.20357264e+00 -9.29524477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6254 3.0592 -2.3626 9.4519 -100.8405 -122.1157 -131.6877 9.2428 27.2537 4.6754 17.3741 -3.9011 -13.4730 9.2428 27.2537 4.6754 -433.6341 -72.4011 -78.2890 22.3937 57.5858 -33.4481 6.5539 -40.3010 -12.4673 -21.8081 -7247.8077 -785.2230 -1519.6559 270.8887 1123.2120 368.1585 -281.7257 357.4374 -318.3665 -1461.8257 -1481.3200 -396.1835 -82.5563 121.2375 198.5273 0 -1358.8688998 6.082E-9 1.788E-5 12.9172271,-2.9003519,-10.0168752,6.8718216,20.2624301,3.476057 C01 [X(C10H11N5O4S1)] -3.3935099 1.2035726 -0.9295245 @ -0.000021670 -0.000024446 -0.000004424 -0.000015168 -0.000015420 0.000009147 0.000017768 -0.000004210 -0.000004617 0.000001202 0.000005769 -0.000005631 0.000014310 -0.000013278 0.000002949 -0.000011624 -0.000005131 0.000048183 -0.000006795 0.000052981 -0.000020384 -0.000006042 0.000053970 0.000061757 -0.000011938 -0.000009905 -0.000002961 -0.000001475 0.000004946 -0.000003757 0.000014627 -0.000062182 -0.000065342 0.000020267 -0.000007382 0.000001542 0.000010402 0.000025544 -0.000040713 0.000003584 -0.000008008 0.000003121 0.000001047 0.000002571 -0.000000685 0.000004597 -0.000012656 0.000001509 0.000011114 -0.000024790 0.000000786 -0.000006925 0.000005968 -0.000006627 -0.000005626 0.000004778 0.000004453 -0.000001217 -0.000000553 -0.000003416 0.000006561 -0.000012359 0.000028355 -0.000004478 0.000002791 -0.000004949 0.000001731 -0.000002878 0.000007494 -0.000010659 0.000002063 0.000006069 -0.000004222 -0.000000649 -0.000011099 -0.000003711 0.000013846 0.000008859 0.000001019 0.000009629 -0.000007258 0.000000407 0.000003594 -0.000005257 0.000000974 0.000001386 0.000003361 0.000001143 0.000007499 -0.000003232 0.000000795 0.000006512 0.000002765 286.20309999999984 AuxInfo=1/0/N:16,18,19,14,15,17,20,12,13,11,10,8,7,6,9,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1/rA:31SO1O1O1O1NNN2NNC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;;s4s5;;s6s7s8;s1;s6s9;s12;s12;s6;s8s13;s14;s15;s10s18s19;s7;s14;s15;s16;s16;s16;s17;s18;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000131483 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H11N5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.20309999999984 0 1 AuxInfo=1/0/N:16,18,19,14,15,17,20,12,13,11,10,8,7,6,9,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1/rA:31SO1O1O1O1NNN2NNC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;;s4s5;;s6s7s8;s1;s6s9;s12;s12;s6;s8s13;s14;s15;s10s18s19;s7;s14;s15;s16;s16;s16;s17;s18;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4826.inp" -scrdir="/scratch/" chk=000131483-Freq.chk nprocshared=8 mem=21GB #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 000131483 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000150 0.000045 0.089865 0.030894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.012593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.9265859890 230 536 230 77 77 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 0 286.20309999999984 AuxInfo=1/0/N:16,18,19,14,15,17,20,12,13,11,10,8,7,6,9,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1/rA:31SO1O1O1O1NNN2NNC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;;s4s5;;s6s7s8;s1;s6s9;s12;s12;s6;s8s13;s14;s15;s10s18s19;s7;s14;s15;s16;s16;s16;s17;s18;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625008 0.000000 1.629492 2.846741 0.000000 7.114590 6.482249 8.314495 0.000000 6.773865 6.374788 7.591880 2.297926 0.000000 3.976148 3.904511 4.882744 3.650278 2.881010 0.000000 2.031823 2.935236 2.861981 5.890903 5.336134 2.473149 0.000000 3.430490 3.372046 4.863934 4.212142 4.615928 2.299417 2.417764 0.000000 6.261408 5.772609 7.316516 1.297834 1.305569 2.520438 4.912453 3.666661 0.000000 6.028702 6.773092 6.741711 10.915220 11.475634 8.813225 6.838153 6.890665 10.548604 0.000000 2.890852 3.111142 4.020240 4.536499 4.222651 1.405724 1.373236 1.378777 3.625355 7.414110 0.000000 1.846856 2.861305 2.842232 7.975852 8.011636 5.183172 3.058995 3.851057 7.301437 4.182141 3.843149 0.000000 4.913762 4.546262 6.053257 2.324184 2.354841 1.406498 3.575116 2.286974 1.426206 9.175973 2.239882 5.883247 0.000000 2.811445 3.250507 4.135034 7.548777 7.984969 5.324991 3.634810 3.477934 7.085494 3.725927 3.973205 1.409200 5.695858 0.000000 2.797950 4.035901 3.065678 9.284971 9.186411 6.314135 3.967508 5.126118 8.553596 3.725103 4.987333 1.408063 7.132713 2.479196 0.000000 4.491812 4.528548 4.942663 4.452611 2.883712 1.473942 3.062018 3.713643 3.170995 9.830779 2.558014 5.976021 2.600789 6.391856 6.949424 0.000000 4.608562 4.228993 5.999224 2.878994 3.689745 2.262109 3.513954 1.371211 2.545021 8.077144 2.192368 5.177088 1.411791 4.703855 6.482562 3.707307 0.000000 4.111821 4.602116 5.250255 8.582748 9.188534 6.587442 4.870864 4.588351 8.226796 2.444268 5.221011 2.410276 6.862525 1.402614 2.841375 7.699172 5.748300 0.000000 4.104959 5.185357 4.463112 10.139270 10.247925 7.409284 5.126277 5.933274 9.517567 2.444708 6.028448 2.412911 8.092360 2.846131 1.403517 8.168755 7.272375 2.467877 0.000000 4.642247 5.433249 5.401915 9.840695 10.266707 7.545177 5.519231 5.724185 9.389278 1.386559 6.143763 2.795605 7.991474 2.462929 2.460237 8.517019 6.971864 1.430883 1.430063 0.000000 2.481903 3.459002 2.710219 6.304841 5.366349 2.680883 1.033928 3.323436 5.192434 7.577562 2.064046 3.746106 3.997361 4.536993 4.429812 2.732908 4.248169 5.752714 5.672398 6.255550 0.000000 2.937548 2.919695 4.485242 6.586808 7.195167 4.703995 3.495832 2.708785 6.216624 4.621823 3.453624 2.181338 4.873885 1.094269 3.463336 5.898738 3.795827 2.181305 3.939817 3.462229 4.482399 0.000000 2.907846 4.295338 2.558304 9.738616 9.388930 6.515660 4.093476 5.686327 8.893765 4.624514 5.289974 2.176512 7.499238 3.461451 1.094538 6.925876 7.032237 3.935551 2.184029 3.461643 4.302333 4.352568 0.000000 3.852022 4.005483 4.040108 5.398161 3.923034 2.105730 2.742474 3.998722 4.151582 9.513297 2.699107 5.493658 3.405839 6.118730 6.363116 1.103724 4.293855 7.459275 7.662783 8.161218 2.190316 5.758913 6.211696 0.000000 5.258913 5.007135 5.720206 4.146686 2.333290 2.111179 4.041957 4.358135 2.901171 10.714584 3.383692 6.816536 2.779128 7.165570 7.854406 1.097269 4.064273 8.500548 9.088690 9.394031 3.758490 6.573241 7.839196 1.796280 0.000000 5.160189 5.442370 5.475461 4.829631 3.064186 2.137135 3.474396 4.260184 3.547765 10.218326 3.109893 6.520804 3.143211 6.969822 7.378389 1.103279 4.255588 8.204842 8.556309 8.942951 3.005083 6.550781 7.307235 1.807251 1.780651 0.000000 5.436464 4.931930 6.914599 2.774347 4.217671 3.317092 4.504790 2.162337 2.940320 8.248199 3.235080 5.780032 2.237215 5.067586 7.103660 4.729676 1.086525 5.944204 7.748465 7.257253 5.296684 4.078109 7.762192 5.355264 4.977002 5.250267 0.000000 4.974788 5.238471 6.237839 8.552200 9.420727 7.004315 5.576955 4.831538 8.359163 2.686748 5.699294 3.407343 7.067203 2.163527 3.936997 8.235282 5.821442 1.095685 3.461436 2.192067 6.525519 2.510111 5.031178 8.111918 8.981031 8.750160 5.814751 0.000000 4.963819 6.124726 5.035932 11.171141 11.192606 8.335156 5.971769 6.959714 10.511284 2.688860 6.971794 3.410146 9.086229 3.941865 2.166163 9.003447 8.310778 3.462080 1.095742 2.192051 6.403212 5.035537 2.516456 8.443017 9.950619 9.331243 8.808916 4.369435 0.000000 6.610248 7.195515 7.485772 10.909199 11.665287 9.120481 7.331906 7.055875 10.660691 1.016383 7.746469 4.784109 9.333912 4.051959 4.553756 10.239710 8.139794 2.657145 3.371397 2.098904 8.148085 4.779985 5.520081 10.008814 11.086489 10.644210 8.176451 2.465338 3.702754 0.000000 6.609145 7.472692 7.118028 11.815370 12.273410 9.556274 7.454757 7.732303 11.394710 1.016366 8.150790 4.786806 10.006201 4.556620 4.054721 10.494469 8.959953 3.371723 2.659609 2.099581 8.109147 5.519493 4.787401 10.118040 11.412345 10.838469 9.182012 3.700748 2.469843 1.742573 0.000000 C10H11N5O4S 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 0 286.20309999999984 AuxInfo=1/0/N:16,18,19,14,15,17,20,12,13,11,10,8,7,6,9,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1/rA:31SO1O1O1O1NNN2NNC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;;s4s5;;s6s7s8;s1;s6s9;s12;s12;s6;s8s13;s14;s15;s10s18s19;s7;s14;s15;s16;s16;s16;s17;s18;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6674545 0.1451198 0.1266461 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= 10731 NPrTT= 55067 LenC2= 8948 LenP2D= 28256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 218 218 218 219 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1358.07418333598 -1358.27594307619 -0.201759740205 -1357.85422365162 0.421719424568 -1357.18753548147 0.666688170147 -1357.18748544340 0.000050038067 -1357.87522863489 -0.687743191489 -1358.14694110468 -0.271712469787 -1354.17440705458 3.972534050096 -1357.63200670587 -3.457599651284 -1355.62382048656 2.008186219311 -1358.71323083054 -3.089410343987 -1358.75918477461 -0.045953944070 -1358.83023601920 -0.071051244589 -1358.85467418148 -0.024438162277 -1358.86772599698 -0.013051815502 -1358.86872902153 -0.001003024549 -1358.86886682636 -0.000137804825 -1358.86889699981 -0.000030173451 -1358.86890263756 -0.000005637750 -1358.86890476018 -0.000002122619 -1358.86890498114 -0.000000220964 -1358.86890508439 -0.000000103250 -1358.86890509101 -0.000000006616 -1358.86890509263 -0.000000001624 -1358.86890509283 -0.000000000204 -1358.86890509289 -0.000000000051 -1358.86890509289 -0.000000000005 -1358.86890509 27 1.353614298227e+03 -6.502735636428e+03 2.134325847120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206883. IVT= 180908 IEndB= 180908 NGot= 2818572288 MDV= 2465528486 LenX= 2465528486 LenY= 2465475145 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= 26565 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035409. 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= 26565 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= 1.23D-14 1.04D-09 XBig12= 2.04D+03 3.77D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.23D-14 1.04D-09 XBig12= 7.37D+02 6.91D+00. 93 vectors produced by pass 2 Test12= 1.23D-14 1.04D-09 XBig12= 3.70D+00 2.59D-01. 93 vectors produced by pass 3 Test12= 1.23D-14 1.04D-09 XBig12= 3.34D-03 5.43D-03. 83 vectors produced by pass 4 Test12= 1.23D-14 1.04D-09 XBig12= 9.74D-07 8.35D-05. 24 vectors produced by pass 5 Test12= 1.23D-14 1.04D-09 XBig12= 8.16D-11 2.02D-06. 3 vectors produced by pass 6 Test12= 1.23D-14 1.04D-09 XBig12= 2.06D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 482 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.309 -3.856 207.114 13.620 -14.599 106.125 844.708 -68.698 560.606 42.848 -63.569 254.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1823.100S 2017-07-16T11:39:26.000+02:00 -88.30520 -18.79353 -18.79312 -18.78458 -18.78402 -14.21267 -14.10144 -14.05390 -14.04267 -14.02205 -10.02668 -10.00538 -9.98842 -9.96341 -9.96243 -9.96038 -9.94412 -9.94060 -9.93401 -9.93255 -7.89687 -5.91701 -5.91471 -5.91391 -1.10296 -0.98938 -0.98035 -0.94540 -0.89704 -0.87669 -0.86091 -0.85208 -0.80398 -0.75800 -0.71780 -0.71117 -0.68664 -0.65170 -0.63758 -0.59305 -0.57733 -0.56076 -0.54572 -0.51850 -0.51003 -0.50668 -0.48557 -0.48400 -0.47577 -0.45521 -0.44518 -0.43726 -0.43051 -0.42570 -0.42210 -0.41228 -0.40892 -0.40102 -0.38954 -0.38443 -0.37846 -0.37329 -0.33699 -0.31437 -0.29387 -0.28667 -0.27671 -0.26578 -0.26184 -0.26102 -0.26007 -0.25529 -0.25395 -0.24597 -0.23378 -0.21523 -0.21004 -0.14351 -0.11938 -0.08137 -0.06533 -0.03800 -0.01907 -0.00003 0.00506 0.00851 0.03454 0.03988 0.05536 0.06541 0.07818 0.07916 0.08952 0.09524 0.10280 0.12643 0.12848 0.13474 0.14024 0.14224 0.15193 0.16020 0.17190 0.18975 0.19500 0.19667 0.20082 0.20826 0.22866 0.25065 0.25354 0.26249 0.26703 0.27332 0.28120 0.28479 0.29684 0.30680 0.30862 0.31452 0.32041 0.32604 0.33011 0.33377 0.34282 0.35228 0.36594 0.36774 0.37028 0.37434 0.38756 0.39305 0.39799 0.40668 0.41298 0.41601 0.42282 0.43556 0.44939 0.45826 0.46080 0.47088 0.48848 0.49926 0.51790 0.52513 0.53330 0.54837 0.56322 0.57292 0.58476 0.59473 0.60145 0.62119 0.62289 0.63047 0.63924 0.64392 0.66109 0.68535 0.69057 0.70065 0.71892 0.74016 0.74610 0.76074 0.76727 0.77301 0.78588 0.79755 0.81409 0.81731 0.83150 0.84316 0.86814 0.87731 0.88839 0.89684 0.90941 0.91510 0.93582 0.96504 0.97260 0.97932 0.98909 1.01972 1.02740 1.04472 1.08199 1.09303 1.11518 1.18110 1.18669 1.20984 1.22085 1.29942 1.31697 1.32550 1.36940 1.40594 1.40948 1.44599 1.49155 1.55046 1.58134 1.73486 5.05705 5.08069 5.13930 7.37646 22.24575 22.34644 22.41198 22.50729 22.51621 22.54420 22.59451 22.59875 22.67916 22.74764 31.32961 31.43190 31.45925 31.47535 31.52409 41.40664 41.43227 41.45521 41.55191 191.61865 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 S O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H 0.923817 -0.493159 -0.534610 -0.215152 -0.239668 -0.183780 -0.491684 -0.073660 0.043907 -0.683208 0.211415 -0.082546 0.353495 -0.152476 -0.231778 -0.617652 -0.323453 -0.403460 -0.386489 0.520400 0.313256 0.294129 0.285959 0.221688 0.287444 0.259554 0.290412 0.235441 0.234219 0.319566 0.318071 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 18 19 20 S O O O O N N N N N C C C C C C C C C C 0.923817 -0.493159 -0.534610 -0.215152 -0.239668 -0.183780 -0.178428 -0.073660 0.043907 -0.045571 0.211415 -0.082546 0.353495 0.141653 0.054181 0.151034 -0.033041 -0.168019 -0.152271 0.520400 0.00000 -3.41320674e+00 -5.89806746e-01 -1.35342333e+00 3.94309039e+02 -3.85636695e+00 2.07114465e+02 1.36204921e+01 -1.45993291e+01 1.06124674e+02 -13.2941 -3.5076 -0.0014 -0.0008 0.0014 2.9015 8.7560 19.5688 24.6048 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 -12.7578 19.3695 24.4816 32.9370 53.2733 65.5019 67.7732 111.6594 125.3914 136.4577 165.4425 211.5993 228.6965 231.9390 243.4216 280.6995 318.6479 343.1598 369.9352 394.7161 399.0647 402.2420 410.0097 421.8405 429.0500 432.7491 455.7921 516.1948 560.9956 584.7998 604.2287 621.0250 650.7985 678.3247 691.9624 715.0903 725.0161 753.2565 791.0858 802.4208 810.6747 816.5959 833.8699 871.2461 924.9331 946.0570 947.1498 967.3497 978.3687 1022.9941 1048.8813 1081.9759 1106.0645 1122.9843 1136.6777 1189.4571 1191.1057 1203.4722 1227.3332 1307.1722 1312.0947 1321.8347 1328.9158 1337.4602 1394.9271 1400.2770 1440.6265 1445.2910 1451.3571 1468.2141 1474.4794 1490.4776 1491.4748 1579.9154 1612.9525 1650.0803 3005.9059 3094.3693 3138.1026 3140.7412 3148.5304 3166.1416 3170.3332 3251.2333 3427.3502 3559.6344 3698.2380 1.3462 4.2938 4.2073 5.8242 8.7768 5.4901 5.2583 8.0542 6.8703 6.8393 11.5014 6.5554 8.4079 6.1042 6.6187 6.1071 5.7213 3.8070 5.9115 7.4705 7.4099 3.7420 2.5962 1.0854 3.4834 6.9303 1.3592 2.6933 3.0565 4.5221 6.8512 6.9043 5.8184 6.8866 3.9733 2.9637 4.1169 5.6977 6.1548 3.9304 1.4203 7.5459 1.8071 1.4164 3.2911 3.1119 2.1116 1.3470 5.0929 1.4419 2.5530 2.2823 2.6389 1.3324 1.2044 1.2641 1.2625 3.8501 3.5207 1.3225 3.2677 8.8069 2.4718 6.4834 2.9276 5.1697 3.9316 6.6681 1.4987 1.3797 1.8133 2.0294 1.6608 7.2262 4.8650 1.2206 1.0359 1.1029 1.0893 1.0897 1.0983 1.0957 1.0969 1.0993 1.0763 1.0454 1.1040 0.0001 0.0009 0.0015 0.0037 0.0147 0.0139 0.0142 0.0592 0.0636 0.0750 0.1855 0.1729 0.2591 0.1935 0.2311 0.2835 0.3423 0.2641 0.4766 0.6858 0.6953 0.3567 0.2571 0.1138 0.3778 0.7647 0.1664 0.4228 0.5667 0.9112 1.4737 1.5689 1.4519 1.8669 1.1209 0.8929 1.2750 1.9048 2.2694 1.4910 0.5500 2.9647 0.7403 0.6334 1.6589 1.6410 1.1161 0.7426 2.8722 0.8890 1.6548 1.5742 1.9021 0.9900 0.9168 1.0538 1.0553 3.2854 3.1247 1.3314 3.3146 9.0663 2.5719 6.8331 3.3564 5.9723 4.8075 8.2065 1.8601 1.7523 2.3227 2.6563 2.1767 10.6274 7.4573 1.9581 5.5147 6.2220 6.3203 6.3329 6.4149 6.4715 6.4958 6.8465 7.4487 7.8044 8.8964 1.4220 0.4936 0.7688 2.3379 2.5007 3.0754 1.2418 1.8614 1.7931 0.6276 3.3192 2.7533 18.0381 4.9716 9.5356 29.4674 1.6404 14.2731 4.1331 57.7329 12.8238 11.5814 1.2405 1.2114 54.9456 93.6681 414.5063 22.0672 33.8353 5.8291 34.4358 1.7614 1.7214 31.0347 121.1029 3.1344 80.2884 10.1679 19.3378 23.5909 1.4786 78.4123 88.0811 21.0615 19.7276 34.8969 17.0031 0.2033 12.9203 0.8876 91.0638 28.8730 44.6895 1.9435 13.0928 48.4482 123.6587 321.9165 66.8936 11.5148 122.1892 113.5707 87.0213 94.8511 140.2223 9.3904 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