Gaussian 09 GINC-KIMIK2078 CBGUSER 000256725 EM64L-G09RevD.01 23-Feb-2018 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 217.1097031999999 0 1 AuxInfo=1/0/N:16,15,14,13,9,7,12,11,10,8,1,6,5,4,3,2/CRV:7.2,8.3,9.3,12.1,13.1,14.1/rA:30FOOO1O1N1CCCC3C3C2CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s4s8;s3s5s9;s6s8;s2;s3;s13;s14;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4675.inp" -scrdir="/scratch/" chk=000256725.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256725 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 6 7 7 7 7 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 8 10 13 11 14 10 11 12 8 9 17 18 10 12 11 19 20 15 21 22 16 23 24 25 26 27 28 29 30 1.3679 1.3573 1.4713 1.3734 1.4655 1.2032 1.2072 1.1525 1.5365 1.5274 1.1162 1.1152 1.5499 1.4717 1.507 1.1136 1.1147 1.5116 1.1067 1.1041 1.5133 1.1055 1.1045 1.098 1.098 1.1006 1.0968 1.1009 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 8 8 9 9 17 1 1 1 7 7 10 7 7 7 11 11 19 2 2 4 3 3 5 2 2 2 15 15 21 3 3 3 16 16 23 13 13 13 25 25 26 14 14 14 28 28 29 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 9 17 18 17 18 18 7 10 12 10 12 12 11 19 20 19 20 20 4 8 8 5 9 9 15 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 118.159 118.1489 112.7823 110.06 109.1177 109.8249 109.9418 104.8085 110.3022 106.8134 107.1588 111.3256 111.3673 109.687 110.415 111.5462 111.6155 109.6368 108.5297 104.921 125.4789 107.3277 127.188 122.7641 108.106 129.1218 110.0033 100.0353 108.2669 113.5588 113.0532 111.0383 109.8869 100.6011 108.4248 113.396 112.7502 111.0094 111.2908 111.8109 111.5487 107.3934 107.1178 107.431 111.458 111.2584 111.7041 107.3188 107.699 107.1707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 6 6 12 12 8 8 22 22 -1 -2 180.455 estimate D2E/DX2|estimate D2E/DX2 179.8342 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 13 13 10 10 10 14 14 11 11 11 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 1 1 7 7 12 12 7 7 19 19 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 13 13 13 11 11 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 8 15 21 22 5 9 16 23 24 1 10 12 1 10 12 1 10 12 11 19 20 11 19 20 11 19 20 2 4 2 4 2 4 3 5 3 5 3 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -0.0688 179.1325 -74.7972 165.442 49.1894 1.282 -179.6665 76.688 -163.4903 -46.9515 -62.9288 55.4641 178.221 60.0936 178.4865 -58.7566 174.5847 -67.0224 55.7346 175.43 -62.3971 54.6179 52.2767 174.4496 -68.5354 -62.5467 59.6262 176.6412 -0.0549 179.1287 -120.5242 58.6594 115.7587 -65.0577 166.3461 -14.6819 43.057 -137.971 -71.0176 107.9544 -170.9534 -50.8529 69.4741 -59.7895 60.311 -179.362 67.886 -172.0135 -51.6865 171.3356 -68.9199 50.8025 59.6404 179.3848 -60.8927 -67.5902 52.1543 171.8768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 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= 7750 NPrTT= 39718 LenC2= 6881 LenP2D= 22419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.13D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00244 0.00330 0.00394 0.00453 0.00607 0.00718 0.00778 0.02080 0.02430 0.03755 0.03838 0.04321 0.04610 0.04683 0.04920 0.05141 0.05169 0.05349 0.05403 0.05552 0.05626 0.05657 0.05831 0.05906 0.06538 0.07117 0.08097 0.08120 0.09310 0.11606 0.11657 0.12208 0.12872 0.13740 0.13767 0.14816 0.15531 0.15955 0.15992 0.16002 0.16028 0.16057 0.20083 0.20725 0.21495 0.21982 0.22095 0.23091 0.24835 0.24990 0.25187 0.25870 0.26325 0.27472 0.29401 0.30194 0.30997 0.31436 0.31607 0.31991 0.32130 0.32146 0.32263 0.32967 0.33124 0.33205 0.33209 0.33445 0.33683 0.33795 0.33922 0.34035 0.34123 0.34227 0.34751 0.36051 0.38247 0.42817 0.50243 0.54584 0.92066 1.02389 1.30631 RFO step: Lambda=-8.74624037D-09. 1 2 3 0.00174087 0.00000112 0.00000000 0.00000075 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 2.76539 2.58756 2.84967 2.63292 2.83383 2.36328 2.36719 2.25139 2.92098 2.90972 2.08423 2.08598 2.94815 2.79543 2.87515 2.08903 2.09083 2.89003 2.07944 2.08611 2.89250 2.08156 2.08636 2.08915 2.08496 2.08391 2.08969 2.08397 2.08547 2.03127 2.03553 1.94766 1.89579 1.88914 1.92037 1.93193 1.87706 1.88851 1.92613 1.86752 1.93217 1.94680 1.90176 1.94044 1.95595 1.92794 1.89021 1.88705 1.85906 2.20213 1.96225 2.11877 2.16208 1.92141 2.19957 1.93075 1.79345 1.88725 1.96339 1.95194 1.92950 1.93142 1.80546 1.89281 1.95867 1.94441 1.92541 1.90665 1.93747 1.93990 1.88640 1.88433 1.90755 1.91297 1.93466 1.93722 1.88660 1.88826 1.90284 3.15378 3.14412 0.00218 3.13588 -1.46576 2.71800 0.67720 0.00344 3.12874 1.50982 -2.67230 -0.62787 -1.04383 1.06892 -3.09346 1.07621 -3.09422 -0.97342 3.10933 -1.06110 1.05970 3.00517 -1.15985 0.91011 0.89944 3.01761 -1.19562 -1.17284 0.94533 3.01529 -0.07579 3.05833 -2.16612 0.96800 1.96993 -1.17913 2.97059 -0.18772 0.81441 -2.34391 -1.19346 1.93142 -3.03739 -0.95883 1.16829 -1.04281 1.03575 -3.12031 1.14094 -3.06369 -0.93656 3.06236 -1.13975 0.97762 1.05535 3.13643 -1.02940 -1.11353 0.96756 3.08492 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00006 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00007 0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00008 -0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00007 0.00000 -0.00015 -0.00015 -0.00018 0.00016 0.00014 -0.00046 -0.00047 -0.00047 -0.00015 -0.00015 -0.00015 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00008 -0.00032 -0.00036 -0.00035 -0.00036 -0.00040 -0.00040 -0.00037 -0.00041 -0.00041 -0.00074 -0.00067 -0.00076 -0.00069 -0.00075 -0.00068 0.00037 0.00035 0.00045 0.00042 0.00043 0.00040 0.00006 0.00011 0.00004 0.00003 0.00008 0.00000 0.00010 0.00015 0.00008 -0.00025 -0.00023 -0.00023 -0.00022 -0.00020 -0.00020 -0.00025 -0.00023 -0.00023 0.00009 -0.00002 0.00004 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00008 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00007 -0.00002 0.00005 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00004 -0.00004 0.00006 0.00009 0.00009 0.00011 -0.00005 -0.00002 -0.00032 -0.00031 -0.00034 0.00006 0.00001 0.00005 0.00007 0.00002 0.00006 0.00004 -0.00001 0.00003 -0.00006 -0.00010 -0.00005 -0.00010 -0.00015 -0.00009 -0.00004 -0.00009 -0.00003 -0.00124 -0.00114 -0.00123 -0.00114 -0.00132 -0.00122 0.00027 0.00029 0.00030 0.00032 0.00027 0.00029 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00010 -0.00005 0.00004 -0.00007 0.00005 0.00003 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00003 0.00005 -0.00002 0.00000 -0.00005 -0.00002 0.00002 -0.00009 -0.00002 0.00007 0.00004 -0.00002 0.00000 -0.00007 0.00005 -0.00002 -0.00001 0.00005 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00008 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00006 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00007 -0.00012 0.00006 -0.00006 -0.00006 -0.00007 0.00011 0.00012 -0.00078 -0.00078 -0.00081 -0.00009 -0.00015 -0.00010 -0.00004 -0.00009 -0.00004 -0.00004 -0.00010 -0.00005 -0.00038 -0.00046 -0.00040 -0.00047 -0.00055 -0.00049 -0.00042 -0.00050 -0.00044 -0.00198 -0.00181 -0.00199 -0.00183 -0.00207 -0.00190 0.00064 0.00064 0.00074 0.00075 0.00069 0.00070 0.00002 0.00008 0.00000 0.00001 0.00006 -0.00001 0.00006 0.00011 0.00004 -0.00025 -0.00024 -0.00024 -0.00024 -0.00022 -0.00022 -0.00027 -0.00025 -0.00025 2.76549 2.58751 2.84971 2.63285 2.83387 2.36330 2.36719 2.25139 2.92093 2.90972 2.08423 2.08598 2.94818 2.79542 2.87518 2.08904 2.09082 2.89001 2.07943 2.08611 2.89249 2.08155 2.08636 2.08913 2.08497 2.08392 2.08968 2.08398 2.08548 2.03132 2.03552 1.94769 1.89584 1.88912 1.92037 1.93188 1.87705 1.88853 1.92604 1.86750 1.93223 1.94683 1.90174 1.94043 1.95588 1.92799 1.89018 1.88705 1.85911 2.20216 1.96223 2.11877 2.16210 1.92142 2.19954 1.93067 1.79346 1.88725 1.96343 1.95197 1.92950 1.93142 1.80543 1.89279 1.95868 1.94444 1.92541 1.90670 1.93744 1.93988 1.88642 1.88433 1.90752 1.91298 1.93468 1.93720 1.88659 1.88825 1.90284 3.15373 3.14419 0.00206 3.13593 -1.46582 2.71794 0.67713 0.00355 3.12886 1.50904 -2.67307 -0.62868 -1.04393 1.06878 -3.09356 1.07617 -3.09431 -0.97346 3.10928 -1.06120 1.05965 3.00479 -1.16031 0.90971 0.89897 3.01706 -1.19611 -1.17325 0.94483 3.01485 -0.07777 3.05652 -2.16811 0.96617 1.96787 -1.18103 2.97123 -0.18708 0.81515 -2.34316 -1.19276 1.93212 -3.03737 -0.95876 1.16830 -1.04281 1.03581 -3.12033 1.14100 -3.06358 -0.93652 3.06210 -1.13999 0.97738 1.05511 3.13621 -1.02961 -1.11379 0.96730 3.08467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.007828 0.001741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229440e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 6 7 7 7 7 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 8 10 13 11 14 10 11 12 8 9 17 18 10 12 11 19 20 15 21 22 16 23 24 25 26 27 28 29 30 1.4634 1.3693 1.508 1.3933 1.4996 1.2506 1.2527 1.1914 1.5457 1.5398 1.1029 1.1039 1.5601 1.4793 1.5215 1.1055 1.1064 1.5293 1.1004 1.1039 1.5306 1.1015 1.1041 1.1055 1.1033 1.1028 1.1058 1.1028 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 8 8 8 9 9 17 1 1 1 7 7 10 7 7 7 11 11 19 2 2 4 3 3 5 2 2 2 15 15 21 3 3 3 16 16 23 13 13 13 25 25 26 14 14 14 28 28 29 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 9 17 18 17 18 18 7 10 12 10 12 12 11 19 20 19 20 20 4 8 8 5 9 9 15 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.3835 116.6271 111.5926 108.6206 108.2398 110.0289 110.6914 107.5478 108.2037 110.3589 107.0012 110.705 111.5432 108.9628 111.1788 112.0678 110.4627 108.3008 108.12 106.5161 126.1729 112.4289 121.3967 123.878 110.0888 126.0258 110.624 102.757 108.1315 112.4942 111.8377 110.5522 110.662 103.445 108.4503 112.2234 111.4063 110.3178 109.2428 111.0086 111.1479 108.0827 107.9643 109.2947 109.6049 110.8477 110.9946 108.094 108.1893 109.0248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 6 12 8 22 -1 180.6986 -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 13 13 10 10 10 14 14 11 11 11 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 1 1 7 7 12 12 7 7 19 19 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 10 10 13 13 13 11 11 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 8 15 21 22 5 9 16 23 24 1 10 12 1 10 12 1 10 12 11 19 20 11 19 20 11 19 20 2 4 2 4 2 4 3 5 3 5 3 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 0.1249 179.6724 -83.9821 155.7302 38.8009 0.1968 179.2637 86.5066 -153.1114 -35.9745 -59.8071 61.2447 -177.242 61.6623 -177.2859 -55.7726 178.1514 -60.7968 60.7165 172.1835 -66.4545 52.1455 51.5341 172.8962 -68.5039 -67.1986 54.1635 172.7634 -4.3425 175.2295 -124.1096 55.4624 112.8689 -67.559 170.2024 -10.7555 46.662 -134.2959 -68.38 110.6621 -174.0297 -54.937 66.9383 -59.7487 59.3439 -178.7807 65.3709 -175.5364 -53.6611 175.4601 -65.3027 56.0133 60.4668 179.704 -58.98 -63.8003 55.4369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.1097031999999 AuxInfo=1/0/N:16,15,14,13,9,7,12,11,10,8,1,6,5,4,3,2/CRV:7.2,8.3,9.3,12.1,13.1,14.1/rA:30FOOO1O1N1CCCC3C3C2CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s4s8;s3s5s9;s6s8;s2;s3;s13;s14;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349902 0.000000 5.198623 5.529356 0.000000 3.505374 2.277266 5.358310 0.000000 4.862358 5.929226 2.266731 5.467793 0.000000 3.296202 4.319013 7.153635 3.881126 6.030955 0.000000 2.385419 3.453435 3.670005 3.095632 2.860206 3.488507 0.000000 1.367868 2.344738 4.878811 2.470741 4.374244 2.624197 1.536463 0.000000 2.959346 3.539542 2.333178 3.519447 2.454403 4.932645 1.527400 2.551699 0.000000 2.345182 1.357327 5.114147 1.203240 5.172942 3.472328 2.548552 1.549937 3.001160 0.000000 4.299727 5.036385 1.373408 4.751584 1.207188 5.949594 2.491945 3.873269 1.506994 4.422386 0.000000 2.285778 3.340958 6.121482 3.067285 5.208918 1.152517 2.484825 1.471703 3.849329 2.470851 4.976192 0.000000 3.803922 1.471277 6.256994 2.768262 7.017629 5.517578 4.735309 3.745182 4.596712 2.427312 6.017787 4.637393 0.000000 6.573928 6.992498 1.465508 6.693058 2.732293 8.364164 4.910049 6.237639 3.720187 6.532448 2.435784 7.392526 7.684036 0.000000 4.571939 2.443624 5.547691 3.144576 6.731593 6.505294 4.956737 4.397011 4.399938 3.077244 5.620938 5.522202 1.511643 6.881969 0.000000 7.323401 7.577185 2.438544 6.818174 3.147285 8.618059 5.335857 6.722715 4.380511 6.909019 3.099244 7.734518 8.198968 1.513276 7.352396 0.000000 2.671115 4.314504 4.004227 4.142016 2.647076 3.556137 1.116237 2.187063 2.176094 3.517945 2.682423 2.741673 5.684721 5.070958 5.978773 5.573730 0.000000 3.330803 4.015459 3.923577 2.954984 2.936559 3.513144 1.115171 2.174086 2.176795 2.843420 2.765861 2.702930 5.147808 5.024227 5.290816 5.124578 1.768022 0.000000 3.397688 3.181030 2.475974 2.958309 3.228255 5.294767 2.196008 2.850894 1.113621 2.682929 2.153865 4.194427 3.947974 3.899244 3.507515 4.397089 3.114434 2.537905 0.000000 2.650520 3.418050 2.675618 4.074812 3.079685 5.288588 2.197738 2.792272 1.114746 3.295124 2.140428 4.174444 4.494630 4.051756 4.359972 5.009349 2.597491 3.117211 1.766947 0.000000 4.026278 1.989196 6.892732 3.780826 7.689010 6.003477 5.404750 4.309901 5.237422 3.233512 6.678898 5.161721 1.106698 8.324551 2.201625 8.980978 6.245942 5.964376 4.710059 4.918447 0.000000 4.356871 2.098132 6.974174 2.618174 7.576188 5.388316 5.150990 4.068837 5.243236 2.632994 6.650253 4.670885 1.104141 8.384407 2.193480 8.744822 6.126187 5.378825 4.568876 5.309917 1.822429 0.000000 7.069713 7.288877 1.991501 7.183182 3.743799 9.139019 5.653123 6.852117 4.301889 7.002393 3.246278 8.110846 7.830713 1.105547 6.885950 2.200199 5.893872 5.859541 4.324886 4.443784 8.401096 8.600097 0.000000 6.689731 7.454074 2.095407 7.270316 2.544618 8.454723 5.071584 6.458190 4.028335 6.989652 2.626031 7.532919 8.293256 1.104474 7.627557 2.191474 4.988234 5.267273 4.474956 4.249654 8.873382 9.021528 1.821439 0.000000 5.601364 3.402546 6.392094 4.049313 7.733961 7.473951 6.049569 5.468131 5.447119 4.101192 6.600067 6.536041 2.167046 7.652608 1.098025 8.089506 7.075641 6.345933 4.515181 5.377773 2.562503 2.604719 7.544316 8.457243 0.000000 4.384321 2.653589 4.886749 3.689524 6.260537 6.778938 4.780904 4.410373 3.953687 3.375039 5.094692 5.709140 2.173520 6.205436 1.098046 6.855227 5.719192 5.271458 3.138674 3.719711 2.573473 3.107187 6.117543 6.912254 1.769800 0.000000 4.772658 2.796304 5.139690 2.624082 6.271045 6.335331 4.634785 4.289090 4.107812 2.921091 5.205730 5.371993 2.172248 6.418854 1.100642 6.687198 5.721762 4.754813 3.088174 4.341332 3.116934 2.510962 6.505317 7.232637 1.768757 1.772337 0.000000 8.382420 8.656563 3.397799 7.893333 4.035183 9.657776 6.398678 7.806096 5.448204 8.004192 4.117502 8.797546 9.245492 2.169612 8.339523 1.096769 6.569248 6.172863 5.477198 6.020645 10.016363 9.797757 2.561917 2.601883 9.024295 7.817016 7.672760 0.000000 7.092885 7.532825 2.783433 6.589353 2.635952 8.016993 4.919588 6.379845 4.254335 6.708517 2.932048 7.228052 8.280402 2.170289 7.594490 1.100929 5.056074 4.564715 4.413122 5.025551 9.106044 8.745704 3.113434 2.506261 8.413620 7.189655 6.881101 1.770265 0.000000 7.346360 7.262287 2.647286 6.361285 3.715197 8.601203 5.394194 6.655912 4.408900 6.598447 3.404124 7.697778 7.717705 2.173332 6.763212 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13094 0.86130 1.02359 0.92302 1.39231 1.41743 1.13050 0.46529 0.47637 0.32375 1.13235 0.85929 0.95167 0.87963 1.17232 1.08547 1.18262 0.37058 0.26311 0.32886 1.13234 0.85931 0.94817 0.88355 1.04088 1.16893 1.23311 0.21001 0.33787 0.44148 1.13246 0.85918 0.97570 0.83314 1.08925 1.21650 1.10405 0.37421 0.34955 0.24169 1.13244 0.85922 0.97364 0.83420 1.25221 1.11957 1.04268 0.35577 0.27655 0.35598 1.16040 0.82958 0.95307 0.74207 0.87853 0.94698 0.90391 0.18793 0.17306 0.17375 1.17425 0.81423 0.72345 0.65706 0.82015 0.92638 0.93242 0.04682 0.18231 0.20280 1.17439 0.81374 0.75995 0.49132 0.93597 0.90212 0.70258 -0.00672 0.00163 -0.02592 1.17418 0.81413 0.72040 0.67283 0.86131 0.91678 0.92737 0.08997 0.15181 0.18993 1.17448 0.81392 0.80039 0.25236 0.77630 0.89102 0.83180 0.14401 0.07141 0.09371 1.17455 0.81392 0.80430 0.22245 0.92285 0.80859 0.74505 0.05037 0.07663 0.13901 1.17452 0.81362 0.77913 0.30139 0.83447 0.87288 0.86382 0.20494 0.17497 0.20207 1.17443 0.81419 0.75487 0.59522 0.90033 0.69302 0.99178 0.11051 0.03196 0.18883 1.17442 0.81420 0.75296 0.59185 0.66785 0.98430 0.93574 0.04489 0.18255 0.11310 1.17418 0.81440 0.72709 0.67505 0.89427 0.90206 0.94350 0.16042 0.17070 0.22272 1.17419 0.81439 0.72779 0.67020 0.92284 0.93949 0.87445 0.20836 0.22443 0.12858 0.50167 0.22112 0.50212 0.24349 0.50446 0.23708 0.50046 0.22409 0.51321 0.25436 0.51139 0.25514 0.51485 0.26332 0.51167 0.26045 0.50883 0.25961 0.50979 0.25672 0.50890 0.23467 0.51032 0.26406 0.50875 0.23284 0.51042 0.26023 -2.0227 5.1252 -2.5533 6.0728 -85.5630 -96.6796 -101.2209 7.4818 -3.1560 2.1435 8.9248 -2.1918 -6.7330 7.4818 -3.1560 2.1435 -32.6209 9.9766 -51.8442 11.1053 62.5688 -37.3995 -18.7863 -5.3250 -33.9970 8.3123 -3742.2274 -1550.0777 -590.6660 41.5284 -211.3346 158.5098 204.1134 -281.3137 166.7227 -981.3607 -809.1037 -398.6833 80.3847 -145.3154 47.2869 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 0 217.1097031999999 AuxInfo=1/0/N:16,15,14,13,9,7,12,11,10,8,1,6,5,4,3,2/CRV:7.2,8.3,9.3,12.1,13.1,14.1/rA:30FOOO1O1N1CCCC3C3C2CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s4s8;s3s5s9;s6s8;s2;s3;s13;s14;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.595737 0.000000 5.160908 5.701670 0.000000 3.652816 2.336732 5.505941 0.000000 4.830365 6.053985 2.335843 5.408575 0.000000 3.399010 4.385477 7.279940 3.872155 6.054705 0.000000 2.438032 3.557646 3.743116 3.014484 2.855025 3.538185 0.000000 1.463384 2.436987 4.940964 2.455751 4.371625 2.670610 1.545717 0.000000 2.929640 3.660308 2.390040 3.537967 2.475057 4.985569 1.539758 2.551826 0.000000 2.482724 1.369279 5.248101 1.250592 5.199110 3.509181 2.555058 1.560096 3.043970 0.000000 4.263874 5.167025 1.393279 4.772963 1.252665 6.031201 2.525556 3.896779 1.521463 4.483971 0.000000 2.365517 3.391988 6.206676 3.033981 5.208196 1.191382 2.501351 1.479278 3.863965 2.474274 5.020002 0.000000 4.097138 1.507982 6.481350 2.798422 7.144165 5.561141 4.822278 3.839529 4.744788 2.446237 6.166647 4.678457 0.000000 6.537317 7.197212 1.499596 6.859042 2.779938 8.486785 4.981449 6.308363 3.790392 6.690222 2.462283 7.479550 7.947830 0.000000 4.824539 2.497506 5.836482 3.334935 6.939275 6.649870 5.117450 4.547363 4.611321 3.199220 5.835092 5.648238 1.529338 7.222046 0.000000 7.433299 7.793499 2.492289 7.038167 3.361788 8.961579 5.549139 6.931050 4.527947 7.139533 3.237697 8.012972 8.391888 1.530643 7.580758 0.000000 2.681750 4.426682 4.050008 4.027862 2.638406 3.544844 1.102928 2.166654 2.179583 3.502730 2.710074 2.706782 5.788851 5.103165 6.148436 5.783010 0.000000 3.385229 4.011589 4.048245 2.752829 2.978255 3.597102 1.103851 2.162364 2.188707 2.775444 2.844519 2.739985 5.082928 5.162486 5.332062 5.425024 1.780189 0.000000 3.417334 3.293461 2.537280 3.051409 3.225038 5.396361 2.207244 2.882531 1.105469 2.766749 2.143171 4.252042 4.085333 3.988366 3.716646 4.506326 3.110035 2.525214 0.000000 2.530199 3.566040 2.701656 4.114605 3.107413 5.268076 2.187734 2.745664 1.106419 3.325316 2.141519 4.122233 4.727018 4.100360 4.635440 5.112939 2.582811 3.103439 1.772469 0.000000 4.420178 2.053705 7.251776 3.790038 7.963514 6.027547 5.595395 4.464835 5.513447 3.259407 6.967846 5.214326 1.100392 8.729817 2.199417 9.284234 6.476013 5.978530 4.947609 5.311485 0.000000 4.628832 2.128087 7.054130 2.508030 7.512558 5.381673 5.088776 4.082288 5.245445 2.578967 6.635307 4.653011 1.103922 8.492170 2.193974 8.783461 6.076979 5.139497 4.569819 5.413403 1.811741 0.000000 7.022485 7.587698 2.056759 7.505302 3.764807 9.276969 5.752174 6.957728 4.412938 7.259415 3.277856 8.219550 8.253464 1.101512 7.407656 2.198083 5.908634 6.042437 4.520419 4.507115 8.957504 8.894129 0.000000 6.588506 7.620475 2.125013 7.288244 2.456914 8.409294 5.026121 6.423754 4.035627 7.044827 2.579693 7.475887 8.528972 1.104053 7.955531 2.189832 4.905888 5.256674 4.498184 4.293223 9.287217 9.067604 1.810196 0.000000 5.877239 3.448397 6.743239 4.166893 7.958307 7.558747 6.193836 5.598420 5.680462 4.183141 6.843875 6.617882 2.162290 8.067223 1.105528 8.335336 7.237706 6.341559 4.740069 5.711771 2.532118 2.560844 8.188456 8.867063 0.000000 4.660883 2.722999 5.404916 3.987965 6.734609 7.002937 5.140152 4.668087 4.385729 3.579928 5.554325 5.922635 2.183123 6.779642 1.103313 7.311730 6.091617 5.539272 3.568168 4.190645 2.555346 3.109655 6.835972 7.510733 1.787927 0.000000 4.922826 2.820627 5.235137 2.858939 6.293408 6.504956 4.672965 4.374627 4.143942 3.037113 5.231956 5.492544 2.184453 6.565131 1.102755 6.756136 5.752371 4.709787 3.131727 4.410668 3.113868 2.514802 6.841524 7.332849 1.786135 1.799283 0.000000 8.448437 8.887585 3.446302 8.132906 4.168208 9.954751 6.569460 7.983973 5.572814 8.239120 4.211067 9.035111 9.481512 2.168304 8.632412 1.105815 6.712714 6.441028 5.599503 6.101645 10.363371 9.879952 2.540120 2.550995 9.355400 8.332198 7.811424 0.000000 7.218102 7.647842 2.799293 6.622252 2.900268 8.348747 5.102713 6.550566 4.352243 6.824707 3.061065 7.486263 8.309626 2.181849 7.641150 1.102791 5.296100 4.809567 4.401547 5.113309 9.258144 8.588532 3.110934 2.515413 8.436639 7.503570 6.753447 1.787864 0.000000 7.584956 7.574536 2.727997 6.808504 4.043618 9.180143 5.780176 7.035157 4.669418 7.000536 3.640261 8.187619 7.983690 2.184301 7.027532 1.103583 6.203858 5.611808 4.382381 5.268549 8.888051 8.357608 2.550782 3.107576 7.679294 6.793516 6.170145 1.789583 1.796520 0.000000 0.6682553 0.2682971 0.2153515 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= 185 185 185 185 185 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 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= 7750 NPrTT= 39718 LenC2= 6834 LenP2D= 22158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -843.521795863081 -843.372423555774 0.149372307307 -843.747953513586 -0.375529957812 -843.797737061873 -0.049783548286 -843.892868807393 -0.095131745520 -843.897628866403 -0.004760059010 -843.898149210114 -0.000520343710 -843.898319744930 -0.000170534817 -843.898324581115 -0.000004836185 -843.898427554123 -0.000102973008 -843.898426325474 0.000001228649 -843.898427834617 -0.000001509143 -843.898427837484 -0.000000002867 -843.898427845655 -0.000000008171 -843.898427849616 -0.000000003961 -843.898427849700 -0.000000000084 -843.898427849710 -0.000000000010 -843.898427849684 0.000000000026 -843.898427850 18 8.410500221353e+02 -4.235649917605e+03 1.421721682572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.95782063e-01 2.01641190e+00 -1.00454659e+00 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 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011123959 -0.020403934 -0.059515821 0.004500073 -0.003172976 -0.011483639 0.010703120 0.016061162 -0.006923011 -0.014624979 0.027210392 0.063151244 -0.027578374 -0.059817636 0.023084531 0.039262462 -0.059951128 0.051722870 -0.008933736 -0.010793891 0.011096668 -0.013883731 0.004789856 0.041434237 0.012485593 0.004936120 -0.003388159 0.009163373 -0.025253990 -0.044503550 0.026603211 0.047312975 -0.019184732 -0.037405169 0.055277627 -0.041482927 0.010402492 -0.000244464 -0.005753334 -0.002964771 0.004388503 -0.009724124 -0.008330065 0.008997842 0.002406838 -0.005069745 -0.002082437 0.010248627 0.005215631 0.006005857 0.000165119 0.003682403 0.001393020 -0.005149463 -0.004093301 -0.004691254 -0.000709955 -0.001543086 -0.002056454 0.004433278 0.000213367 0.006885013 0.004601556 0.000584548 0.002719111 -0.000097919 -0.006989995 -0.003016248 0.001545067 -0.003137117 0.000635802 0.000262864 0.003494438 0.003560782 -0.000487141 0.000082363 -0.001825317 -0.004842000 0.000334594 -0.000434074 0.002370153 -0.005461532 0.000860000 -0.001915031 0.000188359 -0.002236001 -0.000531569 0.001975616 0.004945738 -0.000830675 0.063151244 0.020527799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.921409638170 -843.921506267487 -0.000096629317 -843.921504868942 0.000001398545 -843.921506871192 -0.000002002250 -843.921569745457 -0.000062874265 -843.921569631239 0.000000114218 -843.921569861719 -0.000000230479 -843.921569883947 -0.000000022229 -843.921569917629 -0.000000033681 -843.921569918008 -0.000000000379 -843.921569918123 -0.000000000115 -843.921569918125 -0.000000000003 -843.921569918 12 8.400200898790e+02 -4.189413998560e+03 1.399352774582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -24.281920 -18.838865 -18.814531 -18.794347 -18.772011 -14.044843 -10.065337 -10.057494 -10.041576 -9.980509 -9.972203 -9.964758 -9.938410 -9.934283 -9.913578 -9.901381 -1.105922 -1.042609 -1.016801 -0.966596 -0.940509 -0.862831 -0.778724 -0.732615 -0.718890 -0.695406 -0.631838 -0.614295 -0.578303 -0.551993 -0.510430 -0.503355 -0.499974 -0.470085 -0.449542 -0.447946 -0.435182 -0.427183 -0.422702 -0.419370 -0.399408 -0.392657 -0.378916 -0.372320 -0.365172 -0.358492 -0.354537 -0.350995 -0.343463 -0.335508 -0.333640 -0.327494 -0.325796 -0.320039 -0.316349 -0.311256 -0.301964 -0.286783 -0.266198 -0.258847 -0.240158 -0.086573 -0.068651 -0.056054 -0.029335 0.020315 0.043532 0.055284 0.060126 0.066070 0.082763 0.084835 0.096710 0.103785 0.114636 0.125692 0.128111 0.136557 0.146788 0.149116 0.152733 0.160406 0.165655 0.170288 0.176719 0.178695 0.182662 0.188806 0.194407 0.208856 0.224081 0.231050 0.241676 0.243359 0.247617 0.251719 0.253134 0.264712 0.273602 0.283576 0.290702 0.297235 0.302138 0.305373 0.312861 0.319947 0.350498 0.361761 0.372201 0.379555 0.384163 0.395926 0.407781 0.410884 0.431383 0.437137 0.448979 0.470569 0.487061 0.490083 0.514918 0.518232 0.541864 0.563152 0.568458 0.620672 0.634183 0.664862 0.685611 0.703661 0.726427 0.754853 0.774311 0.796953 0.797486 0.806882 0.834130 0.847373 0.854447 0.859263 0.876772 0.887745 0.897650 0.917282 0.932202 0.962929 0.973736 0.991270 1.010858 1.026170 1.050869 1.058209 1.064450 1.070839 1.082051 1.088677 1.096095 1.121134 1.134927 1.141762 1.191671 1.233628 1.252043 1.276728 1.289648 1.326412 1.452682 1.648255 1.676913 1.707049 1.722034 1.977563 22.331972 22.419247 22.461096 22.477792 22.505248 22.558949 22.592243 22.602951 22.605157 22.651098 31.459892 41.479586 41.498068 41.518617 41.535668 52.999529 37.167663 29.115350 29.115765 29.116737 29.117063 22.047832 15.955765 15.959345 15.957238 15.959563 15.947265 15.959698 15.956290 15.955114 15.956736 15.956864 3.579628 2.546333 2.487052 2.812643 2.812776 2.247194 1.715732 1.573108 1.574678 1.578851 1.599033 1.628650 1.530482 1.553829 1.661750 1.799608 1.981957 1.631412 1.247487 1.552362 1.622223 1.517335 1.979876 1.814584 1.631076 1.449390 1.566276 1.377856 1.380871 1.434021 1.613664 2.293399 1.694482 1.936595 1.723329 1.654634 1.585798 1.834292 2.077061 1.925548 1.908113 2.354482 2.335143 2.519504 2.421638 2.310661 2.257728 2.269527 2.044496 2.140838 2.190605 1.935496 2.111882 1.627855 1.257087 1.174051 1.124121 1.124117 1.146225 1.721587 1.498085 1.779506 1.126504 1.374358 1.240688 1.353324 1.335017 1.342853 1.500516 1.337190 1.492459 1.520880 1.854225 1.844452 1.662983 1.387717 1.867943 1.425739 1.517663 1.511897 1.465020 1.702491 1.530723 1.734352 1.691899 1.665422 1.522690 1.585916 1.869170 1.697111 2.043167 1.749682 2.158994 2.068899 1.823971 1.948649 2.230555 2.312691 1.596411 1.993766 1.898321 2.664917 2.580346 2.288399 2.584008 1.878518 2.071855 2.184279 2.031680 2.204392 2.151748 2.501840 2.444805 2.442709 2.640854 2.658436 3.567758 2.770780 2.710109 2.725602 2.956543 2.760495 2.978947 2.769869 2.909874 2.750095 2.767778 3.034568 3.072914 3.025215 2.966344 2.913548 3.105148 2.979165 2.735535 2.999765 2.573669 2.616283 2.677665 2.739572 2.717046 2.800362 2.885696 2.936275 3.137227 2.971369 2.968858 2.950193 3.160836 3.688761 2.972244 5.048917 5.083839 5.312693 5.313307 6.452587 57.408909 57.404600 57.403813 57.406134 57.409210 57.411797 57.381331 57.385298 57.382865 57.379979 80.059857 105.848478 105.849643 105.841295 105.840822 135.433353 8.400200898790D+02 PT2949.400S 2018-02-23T19:32:37.000+01:00 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 F O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.144496 -0.225897 -0.255659 -0.175724 -0.202260 0.050727 -0.479856 0.250943 -0.518715 0.150601 0.242280 -0.221807 -0.255140 -0.261855 -0.684374 -0.684723 0.277202 0.254388 0.258463 0.275448 0.232427 0.233464 0.221830 0.227887 0.231557 0.233487 0.256429 0.225619 0.258411 0.229344 0.00000 -14.04484 -10.06534 -10.05749 -10.04158 -9.98051 -9.97220 -9.96476 -9.93841 -9.93428 -9.91358 -9.90138 -1.10592 -1.04261 -1.01680 -0.96660 -0.94051 -0.86283 -0.77872 -0.73262 -0.71889 -0.69541 -0.63184 -0.61429 -0.57830 -0.55199 -0.51043 -0.50336 -0.49997 -0.47009 -0.44954 -0.44795 -0.43518 -0.42718 -0.42270 -0.41937 -0.39941 -0.39266 -0.37892 -0.37232 -0.36517 -0.35849 -0.35454 -0.35099 -0.34346 -0.33551 -0.33364 -0.32749 -0.32580 -0.32004 -0.31635 -0.31126 -0.30196 -0.28678 -0.26620 -0.25885 -0.24016 -0.08657 -0.06865 -0.05605 -0.02933 0.02031 0.04353 0.05528 0.06013 0.06607 0.08276 0.08483 0.09671 0.10379 0.11464 0.12569 0.12811 0.13656 0.14679 0.14912 0.15273 0.16041 0.16565 0.17029 0.17672 0.17869 0.18266 0.18881 0.19441 0.20886 0.22408 0.23105 0.24168 0.24336 0.24762 0.25172 0.25313 0.26471 0.27360 0.28358 0.29070 0.29723 0.30214 0.30537 0.31286 0.31995 0.35050 0.36176 0.37220 0.37955 0.38416 0.39593 0.40778 0.41088 0.43138 0.43714 0.44898 0.47057 0.48706 0.49008 0.51492 0.51823 0.54186 0.56315 0.56846 0.62067 0.63418 0.66486 0.68561 0.70366 0.72643 0.75485 0.77431 0.79695 0.79749 0.80688 0.83413 0.84737 0.85445 0.85926 0.87677 0.88774 0.89765 0.91728 0.93220 0.96293 0.97374 0.99127 1.01086 1.02617 1.05087 1.05821 1.06445 1.07084 1.08205 1.08868 1.09610 1.12113 1.13493 1.14176 1.19167 1.23363 1.25204 1.27673 1.28965 1.32641 1.45268 1.64826 1.67691 1.70705 1.72203 1.97756 22.33197 22.41925 22.46110 22.47779 22.50525 22.55895 22.59224 22.60295 22.60516 22.65110 31.45989 41.47959 41.49807 41.51862 41.53567 52.99953 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 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13103 0.86127 1.02650 0.93231 1.41088 1.40538 1.08499 0.49140 0.48952 0.35050 1.13243 0.85923 0.95622 0.89295 1.16682 1.06454 1.17851 0.36992 0.25693 0.34605 1.13242 0.85926 0.95194 0.89925 1.02255 1.16768 1.22158 0.21556 0.36282 0.43154 1.13255 0.85911 0.97884 0.85782 1.08629 1.22208 1.06211 0.38847 0.38749 0.24043 1.13254 0.85916 0.97656 0.85774 1.26145 1.07697 1.03759 0.38720 0.29138 0.35702 1.16051 0.82953 0.96110 0.76631 0.87767 0.93532 0.87274 0.19864 0.18207 0.18952 1.17426 0.81421 0.72711 0.65101 0.80585 0.93403 0.93574 0.04111 0.18839 0.19504 1.17455 0.81370 0.75771 0.54456 0.93674 0.88172 0.66513 0.00241 0.00808 -0.01615 1.17420 0.81415 0.72228 0.66964 0.85038 0.91879 0.93094 0.08651 0.15342 0.18588 1.17458 0.81395 0.80137 0.27189 0.76322 0.86483 0.82523 0.14634 0.06673 0.08197 1.17466 0.81395 0.80521 0.25246 0.90499 0.78660 0.73567 0.05464 0.08318 0.13974 1.17458 0.81368 0.78285 0.32448 0.82545 0.86200 0.84050 0.19915 0.16298 0.19887 1.17447 0.81417 0.75390 0.61324 0.89937 0.68120 0.98721 0.12555 0.03291 0.17653 1.17445 0.81420 0.75151 0.60717 0.65089 0.98276 0.93794 0.04910 0.16322 0.13127 1.17422 0.81441 0.72746 0.67864 0.89504 0.88886 0.93890 0.16671 0.15584 0.22110 1.17423 0.81441 0.72803 0.67431 0.91447 0.92380 0.88086 0.19650 0.20759 0.14724 0.50636 0.21304 0.50519 0.23130 0.50723 0.23725 0.50286 0.21749 0.51478 0.24727 0.51004 0.24831 0.51576 0.25815 0.51031 0.25325 0.50577 0.26672 0.50763 0.25716 0.50842 0.24461 0.50670 0.27305 0.50838 0.24147 0.50859 0.26385 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 F O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.183775 -0.223602 -0.264600 -0.215192 -0.237602 0.026589 -0.466745 0.231548 -0.506202 0.189882 0.248897 -0.184546 -0.258563 -0.262523 -0.661188 -0.661437 0.280595 0.263514 0.255520 0.279651 0.237949 0.241645 0.226083 0.236441 0.227506 0.235214 0.246976 0.220253 0.250155 0.227555 0.00000 -7.80866230e-01 2.21505166e+00 -8.79488304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9848 5.6301 -2.2354 6.3745 -83.2235 -95.9195 -101.8097 9.2584 -1.0587 2.3984 10.4274 -2.2686 -8.1588 9.2584 -1.0587 2.3984 -47.9185 25.5052 -40.7126 14.0792 72.0827 -38.8777 -17.9918 -4.4701 -28.6095 5.6245 -3858.4211 -1633.4430 -544.4372 72.0865 -168.8932 189.7523 187.5299 -255.8276 137.5842 -1028.3088 -845.1833 -400.2309 81.7916 -132.0581 40.8010 0 -843.9215699 7.559E-9 1.245E-5 7.7525065,-1.6866255,-6.0658811,6.8833618,-0.787105,1.7831225 C01 [X(C10H14F1N1O4)] -0.7808662 2.2150517 -0.8794883 @ 0.000010905 -0.000006142 -0.000035698 -0.000012943 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-0.000000978 0.000003661 0.000005272 0.000003827 0.000006668 -0.000000982 217.1097031999999 AuxInfo=1/0/N:16,15,14,13,9,7,12,11,10,8,1,6,5,4,3,2/CRV:7.2,8.3,9.3,12.1,13.1,14.1/rA:30FOOO1O1N1CCCC3C3C2CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s4s8;s3s5s9;s6s8;s2;s3;s13;s14;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000256725 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.1097031999999 0 1 AuxInfo=1/0/N:16,15,14,13,9,7,12,11,10,8,1,6,5,4,3,2/CRV:7.2,8.3,9.3,12.1,13.1,14.1/rA:30FOOO1O1N1CCCC3C3C2CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s4s8;s3s5s9;s6s8;s2;s3;s13;s14;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5508.inp" -scrdir="/scratch/" chk=000256725-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256725 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000136 0.000035 0.110611 0.031603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039623e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.1195835598 188 440 188 61 61 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 0 217.1097031999999 AuxInfo=1/0/N:16,15,14,13,9,7,12,11,10,8,1,6,5,4,3,2/CRV:7.2,8.3,9.3,12.1,13.1,14.1/rA:30FOOO1O1N1CCCC3C3C2CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s4s8;s3s5s9;s6s8;s2;s3;s13;s14;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.595737 0.000000 5.160907 5.701670 0.000000 3.652816 2.336731 5.505941 0.000000 4.830365 6.053985 2.335843 5.408575 0.000000 3.399010 4.385477 7.279939 3.872156 6.054705 0.000000 2.438032 3.557646 3.743117 3.014484 2.855025 3.538185 0.000000 1.463384 2.436987 4.940964 2.455751 4.371625 2.670610 1.545717 0.000000 2.929640 3.660309 2.390040 3.537967 2.475057 4.985570 1.539758 2.551827 0.000000 2.482724 1.369279 5.248101 1.250592 5.199110 3.509181 2.555057 1.560096 3.043971 0.000000 4.263873 5.167024 1.393279 4.772962 1.252665 6.031200 2.525556 3.896778 1.521462 4.483970 0.000000 2.365517 3.391988 6.206677 3.033981 5.208196 1.191382 2.501351 1.479278 3.863966 2.474274 5.020002 0.000000 4.097138 1.507982 6.481350 2.798422 7.144165 5.561142 4.822278 3.839529 4.744788 2.446237 6.166647 4.678457 0.000000 6.537317 7.197212 1.499597 6.859043 2.779938 8.486785 4.981449 6.308364 3.790392 6.690222 2.462284 7.479551 7.947830 0.000000 4.824539 2.497506 5.836482 3.334934 6.939275 6.649870 5.117449 4.547363 4.611321 3.199221 5.835092 5.648238 1.529337 7.222046 0.000000 7.433299 7.793499 2.492289 7.038167 3.361788 8.961579 5.549139 6.931050 4.527947 7.139533 3.237698 8.012973 8.391888 1.530643 7.580758 0.000000 2.681750 4.426682 4.050009 4.027862 2.638407 3.544843 1.102928 2.166654 2.179583 3.502729 2.710074 2.706782 5.788851 5.103165 6.148436 5.783011 0.000000 3.385229 4.011589 4.048245 2.752829 2.978254 3.597103 1.103851 2.162364 2.188707 2.775444 2.844518 2.739986 5.082928 5.162485 5.332062 5.425023 1.780189 0.000000 3.417334 3.293461 2.537280 3.051408 3.225038 5.396361 2.207244 2.882530 1.105469 2.766748 2.143171 4.252042 4.085332 3.988367 3.716646 4.506327 3.110035 2.525213 0.000000 2.530198 3.566040 2.701656 4.114605 3.107412 5.268075 2.187733 2.745663 1.106418 3.325315 2.141518 4.122233 4.727018 4.100361 4.635440 5.112939 2.582810 3.103438 1.772469 0.000000 4.420178 2.053705 7.251776 3.790037 7.963514 6.027547 5.595394 4.464834 5.513447 3.259407 6.967845 5.214325 1.100392 8.729818 2.199417 9.284234 6.476013 5.978530 4.947608 5.311485 0.000000 4.628832 2.128087 7.054130 2.508030 7.512559 5.381674 5.088775 4.082288 5.245445 2.578967 6.635307 4.653011 1.103921 8.492170 2.193973 8.783461 6.076979 5.139498 4.569819 5.413403 1.811740 0.000000 7.022485 7.587698 2.056759 7.505302 3.764807 9.276968 5.752174 6.957727 4.412937 7.259414 3.277856 8.219550 8.253463 1.101512 7.407656 2.198082 5.908634 6.042436 4.520419 4.507115 8.957504 8.894129 0.000000 6.588506 7.620474 2.125012 7.288244 2.456914 8.409294 5.026121 6.423753 4.035626 7.044826 2.579693 7.475887 8.528972 1.104052 7.955530 2.189831 4.905888 5.256673 4.498184 4.293223 9.287216 9.067604 1.810195 0.000000 5.877239 3.448397 6.743239 4.166892 7.958307 7.558747 6.193835 5.598419 5.680461 4.183141 6.843875 6.617881 2.162289 8.067223 1.105528 8.335336 7.237705 6.341558 4.740068 5.711771 2.532119 2.560843 8.188456 8.867062 0.000000 4.660883 2.722999 5.404916 3.987964 6.734609 7.002937 5.140151 4.668087 4.385729 3.579929 5.554324 5.922635 2.183123 6.779642 1.103313 7.311730 6.091617 5.539272 3.568167 4.190645 2.555346 3.109655 6.835972 7.510732 1.787927 0.000000 4.922826 2.820626 5.235137 2.858939 6.293407 6.504957 4.672965 4.374627 4.143942 3.037113 5.231955 5.492543 2.184452 6.565131 1.102755 6.756136 5.752371 4.709787 3.131726 4.410668 3.113868 2.514802 6.841523 7.332848 1.786135 1.799283 0.000000 8.448436 8.887584 3.446301 8.132906 4.168207 9.954750 6.569459 7.983972 5.572813 8.239119 4.211067 9.035111 9.481511 2.168303 8.632412 1.105814 6.712714 6.441027 5.599502 6.101645 10.363370 9.879952 2.540119 2.550994 9.355399 8.332197 7.811423 0.000000 7.218102 7.647842 2.799293 6.622252 2.900268 8.348748 5.102714 6.550566 4.352243 6.824707 3.061066 7.486264 8.309626 2.181849 7.641150 1.102790 5.296101 4.809567 4.401548 5.113309 9.258144 8.588532 3.110933 2.515413 8.436639 7.503570 6.753447 1.787863 0.000000 7.584956 7.574537 2.727998 6.808504 4.043618 9.180143 5.780177 7.035157 4.669418 7.000536 3.640262 8.187620 7.983691 2.184301 7.027533 1.103583 6.203859 5.611808 4.382382 5.268549 8.888051 8.357609 2.550781 3.107576 7.679294 6.793516 6.170145 1.789582 1.796520 0.000000 C10H14FNO4 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 0 217.1097031999999 AuxInfo=1/0/N:16,15,14,13,9,7,12,11,10,8,1,6,5,4,3,2/CRV:7.2,8.3,9.3,12.1,13.1,14.1/rA:30FOOO1O1N1CCCC3C3C2CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s4s8;s3s5s9;s6s8;s2;s3;s13;s14;s7;s7;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6682553 0.2682971 0.2153515 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= 7750 NPrTT= 39718 LenC2= 6834 LenP2D= 22158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -843.536111880678 -843.627955546740 -0.091843666062 -843.693831242878 -0.065875696138 -843.101341262435 0.592489980444 -843.885305873792 -0.783964611357 -843.915966731354 -0.030660857562 -843.920457248296 -0.004490516942 -843.921446448760 -0.000989200464 -843.921491601303 -0.000045152543 -843.921496060326 -0.000004459023 -843.921522834942 -0.000026774616 -843.921522740505 0.000000094438 -843.921523010543 -0.000000270039 -843.921523127170 -0.000000116626 -843.921523147883 -0.000000020714 -843.921523149684 -0.000000001801 -843.921523149948 -0.000000000264 -843.921523149949 -0.000000000001 -843.921523150 18 8.400202180521e+02 -4.189414291250e+03 1.399352966488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208748. 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= 17766 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= 8.33D-15 1.08D-09 XBig12= 1.62D+02 5.17D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 1.33D+02 4.29D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 3.95D-01 8.90D-02. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 2.30D-04 1.37D-03. 62 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 4.06D-08 4.87D-05. 4 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 2.58D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 4.65D-16 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.681 -8.307 135.399 0.428 -8.879 99.191 189.905 -14.901 233.976 -1.194 -30.542 198.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1401.100S 2018-02-23T19:38:34.000+01:00 -24.28191 -18.83886 -18.81453 -18.79435 -18.77201 -14.04484 -10.06533 -10.05749 -10.04157 -9.98051 -9.97221 -9.96476 -9.93841 -9.93428 -9.91358 -9.90138 -1.10592 -1.04261 -1.01680 -0.96659 -0.94051 -0.86283 -0.77872 -0.73261 -0.71889 -0.69540 -0.63184 -0.61429 -0.57830 -0.55199 -0.51043 -0.50335 -0.49997 -0.47009 -0.44954 -0.44794 -0.43518 -0.42718 -0.42270 -0.41937 -0.39941 -0.39266 -0.37892 -0.37232 -0.36517 -0.35849 -0.35454 -0.35099 -0.34346 -0.33551 -0.33364 -0.32749 -0.32580 -0.32004 -0.31635 -0.31126 -0.30196 -0.28678 -0.26620 -0.25885 -0.24016 -0.08657 -0.06865 -0.05605 -0.02934 0.02032 0.04354 0.05529 0.06013 0.06608 0.08276 0.08484 0.09673 0.10379 0.11465 0.12570 0.12812 0.13656 0.14678 0.14911 0.15273 0.16040 0.16565 0.17029 0.17672 0.17870 0.18266 0.18881 0.19441 0.20887 0.22408 0.23105 0.24167 0.24338 0.24764 0.25172 0.25313 0.26471 0.27359 0.28358 0.29070 0.29723 0.30214 0.30536 0.31286 0.31995 0.35049 0.36174 0.37220 0.37955 0.38417 0.39592 0.40783 0.41088 0.43139 0.43712 0.44896 0.47058 0.48707 0.49008 0.51494 0.51824 0.54187 0.56316 0.56849 0.62066 0.63417 0.66486 0.68560 0.70365 0.72642 0.75487 0.77432 0.79696 0.79750 0.80690 0.83413 0.84737 0.85445 0.85926 0.87676 0.88775 0.89766 0.91728 0.93220 0.96293 0.97374 0.99127 1.01085 1.02617 1.05087 1.05821 1.06445 1.07083 1.08205 1.08868 1.09609 1.12114 1.13492 1.14175 1.19169 1.23363 1.25204 1.27673 1.28965 1.32642 1.45269 1.64826 1.67692 1.70707 1.72203 1.97756 22.33197 22.41925 22.46110 22.47779 22.50525 22.55895 22.59225 22.60295 22.60516 22.65110 31.45989 41.47959 41.49807 41.51862 41.53567 52.99954 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 F O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.183798 -0.223626 -0.264628 -0.215207 -0.237648 0.026613 -0.466831 0.231556 -0.506161 0.189983 0.248973 -0.184556 -0.258544 -0.262462 -0.661249 -0.661501 0.280596 0.263547 0.255518 0.279623 0.237955 0.241640 0.226065 0.236407 0.227517 0.235225 0.246984 0.220265 0.250170 0.227575 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 F O O O O N C C C C C C C C C C -0.183798 -0.223626 -0.264628 -0.215207 -0.237648 0.026613 0.077312 0.231556 0.028980 0.189983 0.248973 -0.184556 0.221050 0.200010 0.048477 0.036509 0.00000 -9.06921884e-01 2.31224578e+00 -3.47807557e-01 1.38681130e+02 -8.30662924e+00 1.35398813e+02 4.28028530e-01 -8.87941500e+00 9.91908554e+01 -21.2518 -9.8395 -6.5893 -0.0008 -0.0007 -0.0006 6.1152 8.5435 28.4022 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 -20.8764 6.3277 28.2961 50.8964 61.0494 71.8757 89.0173 95.6757 119.9684 132.4602 158.3898 164.1127 196.0934 225.1929 233.8836 293.0771 301.4975 305.4566 328.5617 373.2158 419.7002 431.2097 456.9378 467.7078 559.0949 575.6459 592.4376 658.9541 714.4475 741.7758 765.7897 786.5169 812.1273 815.8692 823.8084 898.6261 908.8379 998.9899 1006.5395 1040.2200 1061.5749 1069.4911 1095.2437 1096.4098 1112.0202 1140.0193 1156.4293 1157.2135 1173.9765 1213.3678 1275.5918 1277.5886 1295.1703 1297.9820 1353.1984 1355.0887 1375.7932 1390.7121 1393.5514 1441.2720 1449.6989 1457.6895 1458.1457 1463.8200 1465.9511 1483.9680 1484.0246 1625.3577 1641.0227 2203.0618 2994.0350 2996.3545 3006.4970 3031.7665 3036.3803 3037.8904 3060.3318 3089.3077 3091.5065 3095.1061 3100.4328 3103.6476 3121.3852 3129.8005 4.1917 4.2621 4.2462 3.3996 4.5168 4.7741 4.6632 4.1402 2.4323 6.2740 4.2102 3.1218 3.8729 1.3082 1.5798 3.4642 2.8212 3.0610 4.9905 5.2113 5.3401 6.6461 4.5006 4.4510 3.6489 4.7282 5.8854 4.6627 7.4510 3.2043 1.7601 1.9209 1.7220 1.4967 2.7387 3.7900 2.9411 2.5662 2.8519 5.2303 5.0179 3.1167 2.1962 2.1747 3.7296 3.1638 1.6482 1.6707 1.9566 2.1978 1.1247 1.1185 1.4736 1.1932 1.2697 1.2924 1.6536 1.2336 1.2283 1.0807 1.0957 1.0904 1.0973 1.0441 1.0436 1.0519 1.0517 9.9426 8.8069 12.6722 1.0360 1.0360 1.0604 1.0597 1.0602 1.0606 1.0996 1.0974 1.0976 1.1031 1.1021 1.1036 1.1063 1.1073 0.0011 0.0001 0.0020 0.0052 0.0099 0.0145 0.0218 0.0223 0.0206 0.0649 0.0622 0.0495 0.0877 0.0391 0.0509 0.1753 0.1511 0.1683 0.3174 0.4277 0.5542 0.7281 0.5537 0.5737 0.6720 0.9231 1.2171 1.1929 2.2408 1.0388 0.6082 0.7001 0.6692 0.5870 1.0951 1.8032 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