Gaussian 09 GINC-KIMIK2028 CBGUSER 000185180 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.18969999999985 0 1 AuxInfo=1/0/N:18,10,11,12,14,13,17,15,16,9,8,7,6,5,3,4,2,1/E:(2,3,4)/CRV:7.3,9.3,12.2,14.1,16.1,17.1/rA:37SO1OO1O1NN2NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s9;s9;s9;s1s6;s1;s8s14;s3s4s15;s5s8;s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s8;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5731.inp" -scrdir="/scratch/" chk=000185180.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185180 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 17 18 18 18 13 14 7 16 37 16 17 7 9 13 15 17 33 10 11 12 19 20 21 22 23 24 25 26 27 28 29 15 30 31 16 32 18 34 35 36 1.853 1.8384 1.2179 1.3736 0.997 1.2043 1.2187 1.3212 1.5278 1.4858 1.4739 1.4017 1.0206 1.5359 1.5341 1.536 1.095 1.0979 1.0976 1.0979 1.0989 1.0957 1.0953 1.0981 1.0966 1.1086 1.1069 1.5257 1.1027 1.1019 1.5369 1.1345 1.5012 1.1029 1.0989 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 13 16 7 7 9 2 15 15 17 6 6 6 10 10 11 9 9 9 19 19 20 9 9 9 22 22 23 9 9 9 25 25 26 1 1 1 6 6 28 1 1 1 15 15 30 8 8 8 14 14 16 3 3 4 5 5 8 17 17 17 34 34 35 1 3 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 14 37 9 13 13 6 17 33 33 10 11 12 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 14 16 32 16 32 32 4 15 15 8 18 18 34 35 36 35 36 36 97.1396 113.2841 119.7613 121.466 118.6371 117.5206 120.9012 116.0856 122.8576 108.5219 109.7154 107.4671 109.6671 110.9559 110.4613 113.0074 110.556 111.8608 106.5234 107.7922 106.7608 112.0527 112.2945 111.0483 106.5538 107.4546 107.1358 112.6478 111.6471 110.9211 107.0943 107.1499 107.0849 106.8239 109.2085 110.1932 110.5674 110.859 109.1569 105.8957 110.4926 111.3847 111.0103 110.8732 107.2389 112.2888 109.0255 108.9699 108.1547 110.2486 108.054 121.1729 109.7863 129.0203 120.6378 124.613 114.7473 109.7974 112.222 112.5651 106.9642 107.1785 107.8343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 14 14 14 13 13 13 37 37 9 13 7 7 7 13 13 13 7 7 7 9 9 9 17 17 17 33 33 33 15 15 33 33 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 1 1 1 30 30 30 31 31 31 8 8 14 14 32 32 5 5 5 8 8 8 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 14 14 14 16 16 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 6 28 29 15 30 31 4 15 2 2 10 11 12 10 11 12 1 28 29 1 28 29 14 16 32 14 16 32 5 18 5 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 16 32 8 16 32 8 16 32 3 4 3 4 3 4 34 35 36 34 35 36 175.3836 -65.0123 54.8819 -171.9818 67.7263 -51.3597 4.5565 -173.935 176.2027 0.4928 138.9934 19.1852 -100.951 -45.1757 -164.9839 74.88 4.0955 -114.6276 124.1704 -171.6613 69.6156 -51.5864 113.9693 -126.1928 -8.4711 -61.6224 58.2155 175.9373 0.7755 -179.7048 176.0614 -4.4188 67.6786 -173.0313 -54.1956 -172.483 -53.1929 65.6428 -50.1795 69.1106 -172.0537 57.8312 -62.059 178.0073 -61.2751 178.8347 58.901 176.1273 56.2371 -63.6966 -61.5482 59.0003 178.3481 56.9494 177.4979 -63.1543 178.79 -60.6615 58.6863 73.5247 -46.8187 -164.7619 -166.5214 73.1353 -44.8079 -47.4292 -167.7725 74.2843 -46.8826 134.7787 75.4803 -102.8584 -165.1809 16.4804 -0.1786 118.6404 -119.487 -179.6765 -60.8575 61.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56379 LenC2= 9759 LenP2D= 30288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.70D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00158 0.00257 0.00285 0.00310 0.00337 0.00367 0.00601 0.00818 0.00874 0.00987 0.01058 0.01256 0.01900 0.02084 0.03995 0.04186 0.04583 0.04835 0.05005 0.05403 0.05414 0.05444 0.05488 0.05534 0.05671 0.05711 0.05753 0.05802 0.06191 0.06442 0.06955 0.07115 0.07167 0.07854 0.09101 0.11471 0.11848 0.13565 0.14124 0.15320 0.15535 0.15631 0.15711 0.15961 0.15991 0.16005 0.16021 0.16043 0.16066 0.16160 0.16227 0.16299 0.16504 0.16625 0.16798 0.18717 0.20567 0.21260 0.21880 0.22139 0.23381 0.24536 0.25134 0.25406 0.25632 0.26691 0.28515 0.28697 0.28825 0.29395 0.30039 0.30652 0.31174 0.31574 0.32461 0.32917 0.33241 0.33437 0.33707 0.33797 0.33828 0.33890 0.33939 0.33949 0.33958 0.34008 0.34046 0.34080 0.34188 0.34401 0.35044 0.36242 0.38825 0.43289 0.44507 0.45215 0.48048 0.48877 0.50597 0.54329 0.60860 0.75145 0.95257 1.00545 RFO step: Lambda=-2.16154394D-08. 1 2 3 0.00152831 0.00000125 0.00000000 0.00000048 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.64038 3.59462 2.43735 2.62386 1.88266 2.37212 2.39885 2.62834 2.85437 2.75510 2.75647 2.62525 1.93344 2.93615 2.92407 2.93137 2.08839 2.08752 2.08630 2.08109 2.08365 2.08811 2.08663 2.08611 2.08694 2.08062 2.07154 2.91639 2.07825 2.08222 2.90305 2.10741 2.87587 2.08412 2.08651 2.08479 1.78877 1.90968 2.05338 2.07941 2.14896 1.98017 2.11377 2.04980 2.11945 1.89558 1.91194 1.90355 1.91591 1.92526 1.91144 1.95431 1.91181 1.92995 1.87868 1.89613 1.89121 1.95330 1.94595 1.88682 1.88020 1.89861 1.89789 1.95038 1.93482 1.90435 1.90347 1.87453 1.89453 1.97745 1.81054 1.88128 1.90428 1.94200 1.94478 1.98065 1.90285 1.82545 1.93685 1.90795 1.90599 1.96252 1.97811 1.82497 1.94018 1.90431 1.84485 2.13220 1.96637 2.18374 2.12142 2.14353 2.01824 1.90527 1.90108 1.97876 1.87185 1.90554 1.89838 1.95559 -2.26506 -0.20112 1.60592 -0.56242 -2.59921 -0.02661 3.07228 -3.13713 -0.05125 1.94715 -0.14532 -2.23718 -1.13634 3.05438 0.96252 1.27720 -0.73013 -2.88296 -1.92333 2.35254 0.19970 2.14818 -1.91613 0.08439 -0.97439 1.24448 -3.03818 -0.01189 3.12772 3.10992 -0.03366 1.05639 3.13921 -1.06084 -3.13680 -1.05398 1.02916 -1.02894 1.05387 3.13701 1.06890 -1.03846 -3.12372 -1.01108 -3.11843 1.07949 -3.12727 1.04856 -1.03670 -1.16120 0.96613 3.05165 0.91929 3.04662 -1.15105 3.02982 -1.12604 0.95948 0.91313 -1.32581 2.92956 3.06292 0.82398 -1.20384 -1.11698 2.92726 0.89945 0.53433 -2.65145 2.76486 -0.42092 -1.45427 1.64313 -0.90578 1.13291 -3.03411 2.23783 -2.00667 0.10949 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 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 0.00000 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 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00007 0.00003 0.00000 -0.00002 0.00001 -0.00013 0.00005 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00014 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00005 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00005 0.00002 0.00002 -0.00009 0.00013 -0.00005 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00008 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00005 0.00002 -0.00004 0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00008 -0.00010 0.00009 -0.00003 -0.00003 0.00050 0.00052 0.00059 0.00002 0.00012 0.00009 0.00005 -0.00001 -0.00008 -0.00007 0.00023 0.00023 0.00027 0.00022 0.00022 0.00026 0.00004 -0.00006 -0.00009 0.00005 -0.00005 -0.00008 -0.00014 -0.00012 -0.00017 0.00030 0.00032 0.00026 0.00013 0.00015 -0.00032 -0.00031 0.00008 0.00010 0.00008 0.00007 0.00009 0.00007 0.00009 0.00012 0.00010 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00005 0.00015 0.00010 0.00011 0.00015 0.00010 0.00012 0.00019 0.00013 0.00015 -0.00013 -0.00014 -0.00010 -0.00021 -0.00022 -0.00017 -0.00025 -0.00026 -0.00021 0.00036 0.00030 0.00038 0.00032 0.00038 0.00031 0.00066 0.00081 0.00076 0.00065 0.00080 0.00075 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00009 -0.00007 0.00000 0.00001 0.00007 -0.00008 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00006 0.00002 0.00001 -0.00018 0.00015 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00009 0.00002 0.00004 0.00002 -0.00003 0.00000 0.00004 -0.00002 0.00006 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00099 0.00099 0.00108 -0.00031 -0.00034 -0.00033 -0.00004 -0.00005 -0.00023 0.00014 0.00030 0.00030 0.00030 -0.00009 -0.00009 -0.00009 0.00013 0.00005 0.00004 0.00053 0.00045 0.00044 0.00051 0.00045 0.00042 0.00050 0.00045 0.00042 0.00001 0.00001 0.00001 0.00001 -0.00013 -0.00013 -0.00014 -0.00010 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00014 -0.00015 -0.00015 -0.00013 -0.00014 -0.00014 -0.00015 -0.00015 -0.00015 0.00030 0.00024 0.00026 0.00028 0.00021 0.00024 0.00027 0.00021 0.00024 -0.00064 -0.00060 -0.00057 -0.00061 -0.00057 -0.00054 -0.00055 -0.00051 -0.00048 0.00039 0.00037 0.00032 0.00031 0.00036 0.00035 -0.00065 -0.00068 -0.00067 -0.00065 -0.00069 -0.00068 -0.00001 0.00002 0.00011 0.00003 0.00000 -0.00003 0.00001 -0.00019 0.00008 0.00005 0.00001 0.00001 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00010 0.00003 0.00011 -0.00006 -0.00003 0.00003 0.00008 -0.00009 0.00001 -0.00003 0.00003 -0.00005 -0.00001 0.00007 -0.00002 0.00007 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00011 0.00003 0.00003 -0.00027 0.00028 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00005 0.00002 -0.00002 0.00000 0.00006 -0.00001 0.00008 -0.00010 0.00001 -0.00005 0.00004 0.00001 0.00004 -0.00005 0.00002 0.00004 -0.00008 0.00007 -0.00002 -0.00001 0.00149 0.00151 0.00167 -0.00029 -0.00022 -0.00024 0.00001 -0.00007 -0.00031 0.00007 0.00052 0.00053 0.00057 0.00013 0.00014 0.00017 0.00017 -0.00001 -0.00005 0.00058 0.00040 0.00036 0.00037 0.00034 0.00025 0.00080 0.00077 0.00069 0.00014 0.00016 -0.00031 -0.00029 -0.00005 -0.00002 -0.00005 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 -0.00014 -0.00014 -0.00014 -0.00011 -0.00012 -0.00012 -0.00019 -0.00019 -0.00020 0.00045 0.00033 0.00038 0.00043 0.00031 0.00036 0.00046 0.00034 0.00039 -0.00077 -0.00075 -0.00067 -0.00082 -0.00079 -0.00071 -0.00079 -0.00076 -0.00069 0.00075 0.00067 0.00071 0.00063 0.00074 0.00066 0.00002 0.00013 0.00009 0.00000 0.00011 0.00007 3.64037 3.59463 2.43745 2.62389 1.88266 2.37209 2.39886 2.62815 2.85445 2.75515 2.75648 2.62526 1.93345 2.93610 2.92408 2.93135 2.08839 2.08752 2.08631 2.08109 2.08364 2.08811 2.08662 2.08610 2.08695 2.08060 2.07153 2.91639 2.07827 2.08222 2.90310 2.10742 2.87590 2.08412 2.08648 2.08480 1.78867 1.90972 2.05349 2.07935 2.14894 1.98019 2.11385 2.04971 2.11946 1.89555 1.91197 1.90350 1.91591 1.92534 1.91142 1.95438 1.91180 1.92995 1.87867 1.89610 1.89119 1.95330 1.94594 1.88680 1.88021 1.89861 1.89791 1.95041 1.93482 1.90437 1.90336 1.87457 1.89456 1.97718 1.81082 1.88125 1.90426 1.94201 1.94482 1.98063 1.90285 1.82545 1.93681 1.90800 1.90600 1.96249 1.97811 1.82502 1.94017 1.90440 1.84476 2.13221 1.96632 2.18378 2.12142 2.14357 2.01819 1.90529 1.90112 1.97869 1.87191 1.90551 1.89837 1.95708 -2.26355 -0.19944 1.60564 -0.56264 -2.59945 -0.02659 3.07222 -3.13744 -0.05117 1.94767 -0.14479 -2.23661 -1.13621 3.05451 0.96269 1.27737 -0.73014 -2.88301 -1.92275 2.35294 0.20006 2.14855 -1.91580 0.08464 -0.97359 1.24525 -3.03750 -0.01175 3.12788 3.10961 -0.03395 1.05634 3.13918 -1.06089 -3.13683 -1.05399 1.02912 -1.02896 1.05389 3.13699 1.06876 -1.03859 -3.12386 -1.01120 -3.11855 1.07937 -3.12746 1.04837 -1.03690 -1.16075 0.96646 3.05202 0.91972 3.04693 -1.15069 3.03028 -1.12570 0.95987 0.91235 -1.32656 2.92889 3.06210 0.82319 -1.20455 -1.11777 2.92650 0.89876 0.53508 -2.65079 2.76557 -0.42030 -1.45353 1.64379 -0.90576 1.13304 -3.03402 2.23783 -2.00656 0.10956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.004942 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.998735e-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 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 17 18 18 18 13 14 7 16 37 16 17 7 9 13 15 17 33 10 11 12 19 20 21 22 23 24 25 26 27 28 29 15 30 31 16 32 18 34 35 36 1.9264 1.9022 1.2898 1.3885 0.9963 1.2553 1.2694 1.3909 1.5105 1.4579 1.4587 1.3892 1.0231 1.5537 1.5474 1.5512 1.1051 1.1047 1.104 1.1013 1.1026 1.105 1.1042 1.1039 1.1044 1.101 1.0962 1.5433 1.0998 1.1019 1.5362 1.1152 1.5218 1.1029 1.1041 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 13 16 7 7 9 2 15 15 17 6 6 6 10 10 11 9 9 9 19 19 20 9 9 9 22 22 23 9 9 9 25 25 26 1 1 1 6 6 28 1 1 1 15 15 30 8 8 8 14 14 16 3 3 4 5 5 8 17 17 17 34 34 35 1 3 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 14 37 9 13 13 6 17 33 33 10 11 12 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 14 16 32 16 32 32 4 15 15 8 18 18 34 35 36 35 36 36 102.4889 109.4169 117.6502 119.1412 123.1264 113.4551 121.1103 117.4449 121.4355 108.6085 109.5463 109.0656 109.7736 110.3095 109.5172 111.9739 109.5387 110.5779 107.6404 108.6405 108.3586 111.9156 111.4948 108.1069 107.7277 108.7822 108.7413 111.7485 110.8571 109.1114 109.0606 107.4028 108.5487 113.2993 103.7362 107.7892 109.1069 111.2684 111.4279 113.4828 109.0253 104.5905 110.9736 109.3174 109.205 112.4438 113.3374 104.5629 111.1643 109.1092 105.7024 122.1663 112.6648 125.119 121.5482 122.815 115.6367 109.1639 108.9236 113.3749 107.249 109.1791 108.7691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 14 14 14 13 13 13 37 37 9 13 7 7 7 13 13 13 7 7 7 9 9 9 17 17 17 33 33 33 15 15 33 33 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 1 1 1 30 30 30 31 31 31 8 8 14 14 32 32 5 5 5 8 8 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 13 13 13 14 14 14 16 16 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 6 28 29 15 30 31 4 15 2 2 10 11 12 10 11 12 1 28 29 1 28 29 14 16 32 14 16 32 5 18 5 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 16 32 8 16 32 8 16 32 3 4 3 4 3 4 34 35 36 34 35 112.0469 -129.7784 -11.5231 92.0125 -32.2245 -148.9238 -1.5244 176.0289 -179.7442 -2.9362 111.5635 -8.3264 -128.1807 -65.1073 175.0028 55.1484 73.178 -41.8332 -165.1816 -110.1984 134.7904 11.442 123.0818 -109.7863 4.8353 -55.8285 71.3034 -174.075 -0.6813 179.205 178.1853 -1.9284 60.5266 179.8632 -60.7818 -179.7252 -60.3885 58.9665 -58.9541 60.3826 179.7376 61.2433 -59.4991 -178.9759 -57.9307 -178.6731 61.8501 -179.1793 60.0783 -59.3985 -66.532 55.3549 174.8465 52.6713 174.5582 -65.9502 173.5956 -64.5175 54.9741 52.3184 -75.9636 167.8511 175.4924 47.2104 -68.9749 -63.9983 167.7197 51.5344 30.6151 -151.917 158.4149 -24.1172 -83.3234 94.1445 -51.8971 64.911 -173.8419 128.2182 -114.9737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.18969999999985 AuxInfo=1/0/N:18,10,11,12,14,13,17,15,16,9,8,7,6,5,3,4,2,1/E:(2,3,4)/CRV:7.3,9.3,12.2,14.1,16.1,17.1/rA:37SO1OO1O1NN2NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s9;s9;s9;s1s6;s1;s8s14;s3s4s15;s5s8;s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s8;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.126910 0.000000 2.475832 3.332709 0.000000 3.784686 5.111283 2.247202 0.000000 5.186975 7.027001 4.706211 4.593196 0.000000 2.689751 2.171640 4.918203 6.304749 7.561779 0.000000 2.789621 1.217946 4.484896 6.141763 7.800510 1.321197 0.000000 3.211992 4.832385 2.704120 3.515348 2.278446 5.660986 5.688938 0.000000 4.151739 3.573078 6.441398 7.769110 8.754987 1.527848 2.466554 6.984570 0.000000 4.706359 4.582335 7.086034 8.024934 9.106875 2.486793 3.618648 7.561331 1.535886 0.000000 5.154251 3.962826 7.179803 8.628913 10.016410 2.503844 2.751155 8.092259 1.534111 2.509669 0.000000 4.677353 4.320520 6.972853 8.442810 8.632853 2.470319 3.330954 6.998361 1.536013 2.530963 2.521968 0.000000 1.853006 2.666117 4.320554 5.384964 6.348369 1.485752 2.449966 4.658814 2.591838 2.929991 3.876518 3.185221 0.000000 1.838376 3.965145 2.994909 3.355092 3.822720 4.102344 4.536871 2.491114 5.348254 5.542094 6.592981 5.671281 2.767676 0.000000 2.691394 4.610657 2.382887 2.478547 2.788160 5.303761 5.452450 1.473882 6.661990 6.995293 7.802387 6.939937 4.130308 1.525654 0.000000 2.831109 4.295208 1.373622 1.204348 3.952364 5.474688 5.327669 2.451781 6.953536 7.345403 7.871782 7.486448 4.546282 2.480090 1.536893 0.000000 4.537761 6.179885 4.008147 4.461648 1.218731 6.868904 6.980225 1.401731 8.096655 8.631692 9.275676 7.933342 5.805595 3.536260 2.501837 3.589328 0.000000 5.397517 6.713279 4.826280 5.678359 2.411973 7.480353 7.480992 2.445492 8.637944 9.360438 9.737190 8.276041 6.609544 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H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 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 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 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-383.7514 -43.7008 17.1503 63.0477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.18969999999985 AuxInfo=1/0/N:18,10,11,12,14,13,17,15,16,9,8,7,6,5,3,4,2,1/E:(2,3,4)/CRV:7.3,9.3,12.2,14.1,16.1,17.1/rA:37SO1OO1O1NN2NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s9;s9;s9;s1s6;s1;s8s14;s3s4s15;s5s8;s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s8;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.181413 0.000000 4.467730 6.765747 0.000000 3.684565 5.744725 2.315038 0.000000 5.257529 8.332578 3.756795 4.939527 0.000000 2.838731 2.241897 6.013213 4.347378 7.760298 0.000000 3.428685 1.289788 7.013866 5.588762 8.639036 1.390857 0.000000 3.186662 6.098001 2.738532 3.649465 2.320937 5.758169 6.517703 0.000000 3.943381 3.625381 6.696002 4.666142 8.416589 1.510466 2.483118 6.656223 0.000000 4.870073 4.493082 6.610524 4.480018 8.899879 2.488656 3.471505 7.187960 1.553746 0.000000 5.030277 3.977575 8.206915 6.211564 9.751125 2.497944 2.690217 7.972056 1.547351 2.536753 0.000000 3.831929 4.594812 6.453248 4.361423 7.641812 2.493688 3.604172 6.197407 1.551212 2.548234 2.530685 0.000000 1.926406 2.616504 4.600844 3.180430 6.522078 1.457935 2.456617 4.452769 2.610363 3.162657 3.891582 3.084232 0.000000 1.902190 4.966931 3.748470 2.890571 3.967920 3.950057 4.931499 2.495655 4.519122 5.258532 5.792008 3.798007 2.985670 0.000000 2.887835 5.897535 2.435525 2.480811 2.812077 5.033594 6.033474 1.458663 5.672568 6.110271 7.068414 5.060612 3.786138 1.543285 0.000000 3.469863 5.952869 1.388487 1.255272 3.801854 4.917481 6.026296 2.502618 5.483880 5.529490 6.995232 5.109639 3.579730 2.540410 1.536230 0.000000 4.479684 7.412041 3.416235 4.720565 1.269418 7.117152 7.862678 1.389224 7.965440 8.502298 9.269637 7.382219 5.834640 3.598641 2.480259 3.506652 0.000000 5.255729 7.885933 4.417018 5.976870 2.453829 7.992019 8.539458 2.464833 9.011527 9.604054 10.243942 8.566667 6.713717 4.808262 3.836180 4.745083 1.521842 0.000000 4.607070 4.760347 5.652504 3.508744 8.155090 2.766714 3.951113 6.516581 2.218209 1.105129 3.515527 2.811992 2.892737 4.769091 5.393586 4.630466 7.800997 8.944137 0.000000 5.766572 5.493660 7.346357 5.110605 9.539026 3.449413 4.382256 7.989864 2.186889 1.104670 2.773483 2.786167 4.176547 5.935035 6.807908 6.232304 9.255747 10.437747 1.783680 0.000000 5.340477 4.324085 7.081449 5.116754 9.605634 2.747310 3.370446 7.750218 2.199735 1.104025 2.777463 3.513302 3.499538 6.008189 6.796480 6.129084 9.103413 10.101296 1.794473 1.790926 0.000000 5.513594 3.810233 8.627376 6.718240 10.428118 2.782212 2.579324 8.513649 2.208874 2.786713 1.101267 3.507491 4.202296 6.504865 7.699008 7.511863 9.854372 10.742907 3.815741 3.119119 2.572036 0.000000 4.882195 3.858948 8.527355 6.653164 9.689324 2.762566 2.670723 7.929630 2.204627 3.510731 1.102619 2.791553 4.139069 5.734821 7.130867 7.286700 9.181477 10.087079 4.385048 3.795435 3.792371 1.779899 0.000000 5.881378 5.077136 8.793397 6.662429 10.310877 3.443838 3.789141 8.679087 2.162881 2.762418 1.104981 2.735082 4.738491 6.384978 7.654848 7.543207 9.940732 11.006744 3.776518 2.539319 3.123404 1.793703 1.794343 0.000000 3.556042 4.927036 5.500239 3.366411 6.784115 2.818622 4.123683 5.450922 2.212428 2.758792 3.505545 1.104198 2.868002 3.114671 4.196959 4.146052 6.602490 7.871205 2.567858 3.068118 3.790171 4.379260 3.836820 3.723406 0.000000 3.516238 4.461221 6.732913 4.854152 7.427041 2.714758 3.578476 6.008777 2.200972 3.514006 2.820313 1.103923 3.301554 3.564067 5.008497 5.374473 7.137004 8.250005 3.806144 3.820270 4.367770 3.834509 2.631285 3.156311 1.798343 0.000000 4.918495 5.555659 7.268283 5.078660 8.407955 3.447318 4.460714 7.138024 2.178906 2.825869 2.715258 1.104361 4.137163 4.705509 5.919934 5.921827 8.264333 9.511064 3.214375 2.612884 3.823645 3.739801 3.060805 2.453748 1.779972 1.792734 0.000000 2.435273 2.376380 4.584042 3.561006 6.844649 2.094919 2.627342 4.639414 3.395054 3.697126 4.538393 4.121724 1.101016 3.727007 4.229378 3.845663 6.020653 6.719604 3.390158 4.783344 3.735235 4.605782 4.825533 5.452218 3.916613 4.360073 5.142320 0.000000 2.490596 3.684723 4.028203 2.239342 6.217995 2.118187 3.366626 4.356324 2.701575 2.870273 4.194564 2.894865 1.096212 2.807648 3.410134 2.915758 5.697260 6.752557 2.269016 3.779406 3.409316 4.612670 4.608441 4.846255 2.340856 3.367579 3.843481 1.815429 0.000000 2.488314 5.145549 4.068747 2.586728 4.680819 3.665028 4.838392 3.442606 3.881738 4.521453 5.207316 2.965321 2.911663 1.099764 2.192311 2.704833 4.502592 5.809169 4.028960 5.067406 5.391830 6.000983 5.269438 5.658622 2.140056 2.923186 3.771183 3.833589 2.459539 0.000000 2.426605 5.485507 4.583095 3.928543 3.850157 4.620068 5.464559 2.782850 5.131495 6.056748 6.236959 4.236970 3.853707 1.101865 2.172760 3.479705 3.586321 4.728428 5.679358 6.664450 6.843512 7.023640 6.004787 6.798088 3.700093 3.744690 5.064800 4.618492 3.812661 1.794665 0.000000 3.854608 6.927990 2.847081 2.986742 2.249181 5.909450 6.976159 2.046800 6.360860 6.767304 7.749054 5.531648 4.752405 2.179961 1.115192 2.128609 2.461187 3.973302 6.023215 7.338861 7.549454 8.468236 7.803452 8.225674 4.602933 5.468527 6.256509 5.282269 4.258500 2.586058 2.448339 0.000000 2.795899 5.410449 3.082541 3.942038 3.242334 5.406699 5.992757 1.023130 6.490550 7.067281 7.739425 6.245750 4.099973 2.784163 2.133114 2.904895 2.111710 2.629330 6.465847 7.962236 7.508200 8.176292 7.669829 8.544284 5.615732 6.032690 7.263263 4.104280 4.223460 3.783542 3.143953 2.970848 0.000000 5.828480 8.507856 5.398616 6.815863 2.732402 8.639478 9.146665 3.231604 9.623190 10.329157 10.787869 9.073842 7.444819 5.313787 4.510344 5.604713 2.152732 1.102867 9.721486 11.130728 10.873988 11.339536 10.538626 11.533063 8.423964 8.649138 9.987560 7.534685 7.522311 6.323169 5.009073 4.496020 3.455059 0.000000 6.099414 8.643102 4.459569 6.335262 2.806772 8.734820 9.318734 3.149516 9.750978 10.211623 11.045112 9.346596 7.387427 5.608719 4.437349 5.082919 2.150579 1.104133 9.473494 11.046019 10.677486 11.510743 10.961303 11.799465 8.584427 9.118579 10.279658 7.306095 7.345186 6.546071 5.642932 4.501702 3.342496 1.776961 0.000000 4.849767 7.181623 4.586576 6.047598 3.364684 7.559368 7.956656 2.574761 8.709394 9.344487 9.875308 8.429004 6.312026 4.817290 4.032973 4.872886 2.205747 1.103223 8.749404 10.248798 9.745591 10.287517 9.692181 10.714652 7.825387 8.090993 9.435660 6.194496 6.508263 5.872285 4.808306 4.444740 2.290399 1.798012 1.794457 0.000000 5.092648 7.069885 0.996263 2.391277 4.673926 6.232270 7.260692 3.718263 6.830867 6.517025 8.356671 6.707301 4.868379 4.476520 3.300562 1.959633 4.394754 5.334702 5.493092 7.216724 6.915840 8.709124 8.794703 8.899016 5.745268 7.130891 7.462290 4.763798 4.195132 4.623558 5.394520 3.679954 3.975515 6.339768 5.275893 5.468364 0.000000 0.7028234 0.1764233 0.1617650 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= 214 215 215 215 215 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56379 LenC2= 9817 LenP2D= 30654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.42D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1253.90407235860 -1253.92808750351 -0.024015144907 -1251.77403172863 2.154055774877 -1254.17901472628 -2.404982997651 -1254.33188611974 -0.152871393459 -1254.38556886416 -0.053682744414 -1254.40259924442 -0.017030380268 -1254.40476135095 -0.002162106527 -1254.40492718872 -0.000165837766 -1254.40499721587 -0.000070027149 -1254.40504190244 -0.000044686577 -1254.40512482198 -0.000082919535 -1254.40515276258 -0.000027940603 -1254.40515836654 -0.000005603958 -1254.40523124556 -0.000072879025 -1254.40523136050 -0.000000114940 -1254.40523139418 -0.000000033677 -1254.40523164055 -0.000000246367 -1254.40523166375 -0.000000023205 -1254.40523166620 -0.000000002445 -1254.40523166670 -0.000000000507 -1254.40523166670 0.000000000003 -1254.40523166674 -0.000000000042 -1254.40523167 23 1.250873322972e+03 -6.077062845749e+03 2.008018641524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79879315e+00 8.98817034e-01 7.37374679e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019791956 -0.005189696 0.010713179 0.052334172 0.012102184 -0.061999090 0.006871414 0.025596606 -0.020841871 0.028491074 -0.060370220 -0.020959151 0.037663885 -0.045010401 0.039549379 -0.006471499 -0.023265471 0.044612805 -0.103881372 0.033812131 -0.012793902 0.000589993 -0.003565837 0.004177302 0.004711419 0.001548436 -0.007060539 -0.001512827 -0.005867859 0.001303052 0.000150772 0.004906169 -0.009607424 -0.000160511 0.006858893 0.003026439 -0.009964631 -0.005726990 0.008365003 0.000438070 -0.017841828 0.029481294 0.021123368 -0.006837831 0.004565116 -0.009025959 0.033946044 0.022660419 -0.038123952 0.027974398 -0.038333516 0.009000257 0.015175049 0.005071600 0.004502461 -0.000302148 0.004646612 -0.004055136 0.003281704 0.000531734 0.000742425 -0.002519353 -0.004465671 0.001395237 -0.003857082 -0.001967015 0.002390607 0.001832124 -0.000173768 -0.003804549 -0.001031758 0.006434373 0.003989578 -0.003113666 0.004595512 0.000823179 0.002653671 -0.004173475 -0.005436816 -0.001234164 0.001553089 -0.001372252 0.002879693 0.000764465 -0.001720767 0.000016325 -0.000767811 0.001661623 -0.003352562 -0.000548292 0.003637410 0.002171292 0.002820676 -0.010102070 0.014782068 -0.009003014 0.000829032 0.002540918 -0.000919650 -0.000813672 -0.002657308 -0.000075368 -0.000612988 0.000166727 -0.004885990 -0.005576838 0.001291807 0.000163411 0.001497907 -0.001792065 0.003540089 0.103881372 0.019410227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.49350442295 -1254.49351756948 -0.000013146528 -1254.49351747162 0.000000097864 -1254.49351759206 -0.000000120441 -1254.49351759686 -0.000000004802 -1254.49351759989 -0.000000003028 -1254.49351760023 -0.000000000340 -1254.49351760025 -0.000000000023 -1254.49351760026 -0.000000000004 -1254.49351760 9 1.249496291451e+03 -6.032304131786e+03 1.986213381831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 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 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H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74109 1.22729 0.97854 1.00794 1.07739 0.87249 1.80138 1.79659 1.79587 0.21069 0.21179 0.21153 0.73340 0.66803 0.66404 0.71641 0.58263 0.50252 1.13272 0.85891 0.98723 0.93150 1.18932 1.07834 1.03187 0.34560 0.37843 0.33611 1.13237 0.85935 0.95758 0.88486 1.16404 1.09750 1.18219 0.38142 0.30609 0.41507 1.13252 0.85917 0.97331 0.85886 1.09492 1.17956 1.10521 0.29126 0.35791 0.41127 1.13252 0.85921 0.97278 0.86062 1.23900 1.10465 1.03397 0.43405 0.38085 0.25874 1.15946 0.83075 0.84800 0.69298 0.94736 1.02933 1.02108 0.07218 0.23593 0.21449 1.16050 0.82960 0.96001 0.86344 1.08852 0.80163 0.79533 0.16122 0.15481 0.11477 1.15917 0.83115 0.82696 0.69658 0.99110 1.08968 1.03216 0.14651 0.36000 0.23030 1.17449 0.81404 0.74297 0.44437 0.83966 0.85493 0.81951 0.02609 0.00539 0.00739 1.17426 0.81429 0.72606 0.69264 0.92677 0.85450 0.92557 0.21620 0.12124 0.21671 1.17424 0.81426 0.72672 0.70059 0.85273 0.92277 0.93691 0.14916 0.19673 0.22312 1.17425 0.81427 0.72513 0.70295 0.91783 0.93281 0.85970 0.18021 0.22662 0.12961 1.17431 0.81424 0.71995 0.83877 0.76560 0.88207 0.97931 0.08846 0.19650 0.26359 1.17433 0.81417 0.71141 0.82689 0.87282 0.92709 0.83990 0.13443 0.25415 0.16726 1.17429 0.81409 0.73063 0.56353 0.87637 0.81945 0.92365 -0.00648 0.01974 0.17916 1.17472 0.81391 0.81337 0.24620 0.78986 0.88133 0.73988 0.07300 0.13099 0.14930 1.17460 0.81421 0.79878 0.21945 0.83684 0.78940 0.83822 0.07704 0.11233 0.05735 1.17419 0.81434 0.72655 0.71315 0.91775 0.91070 0.91156 0.20579 0.20086 0.19432 0.51103 0.26630 0.50889 0.27245 0.50948 0.25963 0.50938 0.25076 0.50900 0.25671 0.50994 0.29217 0.51388 0.27167 0.50840 0.25587 0.50892 0.27228 0.50324 0.18623 0.50450 0.18159 0.50796 0.21809 0.50783 0.20804 0.49411 0.20202 0.48652 0.19628 0.50368 0.24106 0.50304 0.24076 0.51011 0.27178 0.47120 0.14243 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.200382 -0.270023 -0.380469 -0.263996 -0.276384 -0.051561 0.070193 -0.363595 0.271155 -0.668237 -0.697205 -0.663396 -0.722791 -0.722439 -0.094426 0.187443 0.281767 -0.769194 0.222673 0.218655 0.230889 0.239863 0.234291 0.197887 0.214450 0.235733 0.218801 0.310531 0.313909 0.273954 0.284131 0.303871 0.317194 0.255258 0.256205 0.218117 0.386368 0.00000 -1.78661520e-01 -1.20759417e+00 2.00130055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4541 -3.0694 0.5087 3.1442 -118.3013 -115.0216 -125.2673 11.5611 -24.4640 9.2043 1.2288 4.5084 -5.7372 11.5611 -24.4640 9.2043 15.9324 -71.6371 4.1432 75.3759 -37.9494 -38.6849 19.5224 -43.6102 3.6315 -21.0139 -6789.7946 -1217.1988 -1008.5510 -44.1035 -844.5738 -277.4144 140.5281 -537.0737 121.8453 -1225.6044 -1471.5439 -386.9613 60.3521 -195.7508 -54.5384 0 -1254.4935176 4.33E-9 9.276E-6 0.9135478,3.3519172,-4.265465,8.5953901,-18.1883744,6.8431904 C01 [X(C10H19N3O4S1)] -0.1786615 -1.2075942 0.2001301 @ -0.000029213 -0.000002563 0.000000096 0.000026151 -0.000005513 -0.000022619 0.000007240 -0.000001969 0.000007714 0.000007746 0.000006547 0.000007972 0.000001800 0.000007520 0.000003263 -0.000015015 0.000019235 -0.000007480 0.000006935 -0.000035403 0.000024004 0.000004271 -0.000002143 -0.000006500 -0.000002681 -0.000010720 0.000003841 0.000002154 0.000008491 0.000009347 -0.000002535 -0.000004826 -0.000002570 -0.000006106 0.000005840 -0.000001722 0.000027541 0.000000736 -0.000032927 0.000003589 0.000000312 0.000000196 -0.000003240 0.000013539 0.000010583 -0.000014570 -0.000006231 0.000012771 -0.000003619 0.000007167 -0.000001777 0.000000278 0.000007668 -0.000007031 0.000000813 -0.000005548 0.000005618 0.000001416 -0.000002040 0.000006829 0.000002730 -0.000009289 0.000004063 0.000000746 -0.000006184 -0.000003195 -0.000000426 -0.000003306 -0.000008670 -0.000000639 -0.000002524 -0.000002261 -0.000001969 0.000008847 0.000003802 0.000002588 0.000003482 -0.000005011 -0.000001748 0.000005626 0.000001783 -0.000002869 -0.000017362 -0.000000921 -0.000001711 -0.000001989 0.000002025 0.000000303 0.000004356 -0.000002329 -0.000006004 0.000010058 -0.000001261 -0.000000707 0.000005327 0.000002580 -0.000002061 0.000001588 0.000000067 -0.000001473 0.000005684 -0.000007228 -0.000002883 0.000000138 0.000000423 0.000000264 -0.000002156 -0.000005106 0.000002902 -0.000002391 0.000011632 258.18969999999985 AuxInfo=1/0/N:18,10,11,12,14,13,17,15,16,9,8,7,6,5,3,4,2,1/E:(2,3,4)/CRV:7.3,9.3,12.2,14.1,16.1,17.1/rA:37SO1OO1O1NN2NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s9;s9;s9;s1s6;s1;s8s14;s3s4s15;s5s8;s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s8;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000185180 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H19N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.18969999999985 0 1 AuxInfo=1/0/N:18,10,11,12,14,13,17,15,16,9,8,7,6,5,3,4,2,1/E:(2,3,4)/CRV:7.3,9.3,12.2,14.1,16.1,17.1/rA:37SO1OO1O1NN2NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s9;s9;s9;s1s6;s1;s8s14;s3s4s15;s5s8;s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s8;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15254.inp" -scrdir="/scratch/" chk=000185180-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185180 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000079 0.089452 0.028190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.825853e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.1009727868 226 520 226 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.18969999999985 AuxInfo=1/0/N:18,10,11,12,14,13,17,15,16,9,8,7,6,5,3,4,2,1/E:(2,3,4)/CRV:7.3,9.3,12.2,14.1,16.1,17.1/rA:37SO1OO1O1NN2NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s9;s9;s9;s1s6;s1;s8s14;s3s4s15;s5s8;s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s8;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.181413 0.000000 4.467730 6.765747 0.000000 3.684565 5.744725 2.315038 0.000000 5.257530 8.332578 3.756795 4.939527 0.000000 2.838730 2.241896 6.013213 4.347378 7.760298 0.000000 3.428684 1.289788 7.013865 5.588762 8.639036 1.390857 0.000000 3.186663 6.098001 2.738532 3.649466 2.320937 5.758170 6.517704 0.000000 3.943381 3.625380 6.696002 4.666142 8.416590 1.510465 2.483117 6.656223 0.000000 4.870073 4.493081 6.610524 4.480018 8.899879 2.488656 3.471504 7.187960 1.553746 0.000000 5.030276 3.977574 8.206915 6.211564 9.751125 2.497944 2.690216 7.972057 1.547351 2.536753 0.000000 3.831929 4.594811 6.453248 4.361423 7.641813 2.493688 3.604171 6.197407 1.551212 2.548233 2.530685 0.000000 1.926406 2.616504 4.600843 3.180430 6.522078 1.457935 2.456617 4.452769 2.610362 3.162657 3.891582 3.084232 0.000000 1.902190 4.966931 3.748471 2.890571 3.967920 3.950057 4.931499 2.495655 4.519122 5.258532 5.792008 3.798007 2.985670 0.000000 2.887835 5.897534 2.435525 2.480810 2.812078 5.033593 6.033474 1.458664 5.672567 6.110271 7.068414 5.060612 3.786137 1.543286 0.000000 3.469863 5.952869 1.388488 1.255272 3.801854 4.917480 6.026296 2.502618 5.483880 5.529491 6.995232 5.109639 3.579730 2.540410 1.536229 0.000000 4.479684 7.412040 3.416235 4.720565 1.269418 7.117152 7.862677 1.389223 7.965440 8.502298 9.269637 7.382219 5.834639 3.598641 2.480259 3.506652 0.000000 5.255729 7.885933 4.417017 5.976870 2.453829 7.992018 8.539458 2.464833 9.011526 9.604054 10.243942 8.566667 6.713717 4.808262 3.836181 4.745083 1.521842 0.000000 4.607070 4.760347 5.652503 3.508743 8.155089 2.766715 3.951113 6.516581 2.218210 1.105130 3.515528 2.811992 2.892737 4.769090 5.393585 4.630465 7.800996 8.944137 0.000000 5.766572 5.493660 7.346357 5.110606 9.539027 3.449413 4.382256 7.989865 2.186889 1.104670 2.773483 2.786167 4.176547 5.935036 6.807908 6.232304 9.255747 10.437748 1.783681 0.000000 5.340477 4.324085 7.081449 5.116754 9.605634 2.747310 3.370445 7.750218 2.199735 1.104024 2.777462 3.513301 3.499539 6.008189 6.796480 6.129084 9.103413 10.101296 1.794473 1.790925 0.000000 5.513594 3.810233 8.627376 6.718240 10.428118 2.782213 2.579324 8.513649 2.208873 2.786713 1.101267 3.507490 4.202296 6.504865 7.699008 7.511862 9.854371 10.742907 3.815741 3.119118 2.572035 0.000000 4.882195 3.858948 8.527355 6.653164 9.689325 2.762566 2.670723 7.929631 2.204627 3.510731 1.102619 2.791553 4.139069 5.734821 7.130867 7.286700 9.181477 10.087080 4.385048 3.795435 3.792371 1.779899 0.000000 5.881378 5.077135 8.793397 6.662429 10.310877 3.443839 3.789140 8.679088 2.162881 2.762418 1.104981 2.735081 4.738491 6.384978 7.654848 7.543207 9.940732 11.006744 3.776519 2.539319 3.123404 1.793703 1.794342 0.000000 3.556041 4.927036 5.500239 3.366410 6.784115 2.818622 4.123682 5.450922 2.212429 2.758792 3.505546 1.104198 2.868002 3.114670 4.196959 4.146051 6.602490 7.871205 2.567858 3.068118 3.790170 4.379259 3.836821 3.723406 0.000000 3.516238 4.461221 6.732913 4.854151 7.427041 2.714758 3.578476 6.008778 2.200972 3.514006 2.820313 1.103923 3.301554 3.564067 5.008497 5.374473 7.137004 8.250005 3.806144 3.820270 4.367770 3.834508 2.631285 3.156311 1.798343 0.000000 4.918495 5.555658 7.268283 5.078660 8.407955 3.447318 4.460713 7.138024 2.178906 2.825869 2.715257 1.104361 4.137163 4.705508 5.919934 5.921827 8.264333 9.511064 3.214375 2.612884 3.823645 3.739800 3.060805 2.453748 1.779972 1.792733 0.000000 2.435273 2.376380 4.584042 3.561006 6.844650 2.094918 2.627342 4.639415 3.395054 3.697126 4.538393 4.121724 1.101016 3.727008 4.229378 3.845664 6.020653 6.719605 3.390157 4.783344 3.735235 4.605782 4.825533 5.452218 3.916612 4.360074 5.142320 0.000000 2.490596 3.684723 4.028203 2.239342 6.217995 2.118187 3.366625 4.356324 2.701575 2.870273 4.194565 2.894865 1.096212 2.807648 3.410133 2.915758 5.697259 6.752557 2.269016 3.779407 3.409316 4.612671 4.608442 4.846255 2.340855 3.367579 3.843481 1.815429 0.000000 2.488314 5.145549 4.068747 2.586727 4.680819 3.665028 4.838392 3.442606 3.881738 4.521453 5.207316 2.965321 2.911663 1.099763 2.192310 2.704832 4.502592 5.809169 4.028960 5.067406 5.391830 6.000983 5.269439 5.658622 2.140056 2.923187 3.771184 3.833590 2.459539 0.000000 2.426605 5.485506 4.583096 3.928542 3.850157 4.620068 5.464559 2.782851 5.131495 6.056747 6.236959 4.236971 3.853707 1.101864 2.172760 3.479705 3.586321 4.728428 5.679358 6.664451 6.843512 7.023640 6.004788 6.798088 3.700093 3.744690 5.064800 4.618492 3.812661 1.794665 0.000000 3.854608 6.927990 2.847081 2.986741 2.249181 5.909450 6.976158 2.046800 6.360860 6.767304 7.749054 5.531649 4.752404 2.179961 1.115192 2.128608 2.461187 3.973301 6.023214 7.338861 7.549454 8.468236 7.803452 8.225674 4.602932 5.468527 6.256509 5.282270 4.258500 2.586058 2.448339 0.000000 2.795899 5.410450 3.082541 3.942039 3.242334 5.406699 5.992758 1.023130 6.490550 7.067281 7.739426 6.245750 4.099973 2.784164 2.133115 2.904896 2.111709 2.629330 6.465847 7.962237 7.508201 8.176292 7.669829 8.544285 5.615732 6.032690 7.263264 4.104281 4.223460 3.783542 3.143953 2.970848 0.000000 5.828481 8.507857 5.398616 6.815863 2.732402 8.639479 9.146666 3.231603 9.623191 10.329157 10.787870 9.073842 7.444819 5.313788 4.510345 5.604713 2.152732 1.102867 9.721486 11.130729 10.873988 11.339536 10.538626 11.533063 8.423964 8.649139 9.987561 7.534686 7.522311 6.323169 5.009073 4.496020 3.455059 0.000000 6.099415 8.643102 4.459569 6.335262 2.806772 8.734820 9.318734 3.149516 9.750978 10.211623 11.045112 9.346597 7.387426 5.608720 4.437349 5.082919 2.150579 1.104133 9.473494 11.046019 10.677486 11.510743 10.961304 11.799465 8.584427 9.118579 10.279658 7.306095 7.345185 6.546071 5.642933 4.501702 3.342495 1.776961 0.000000 4.849768 7.181623 4.586575 6.047598 3.364684 7.559368 7.956657 2.574761 8.709394 9.344487 9.875309 8.429004 6.312026 4.817290 4.032974 4.872886 2.205747 1.103223 8.749403 10.248798 9.745591 10.287517 9.692181 10.714652 7.825387 8.090993 9.435660 6.194497 6.508263 5.872285 4.808307 4.444739 2.290399 1.798013 1.794456 0.000000 5.092648 7.069886 0.996263 2.391277 4.673926 6.232270 7.260692 3.718263 6.830868 6.517026 8.356671 6.707301 4.868379 4.476521 3.300562 1.959633 4.394755 5.334703 5.493092 7.216725 6.915840 8.709124 8.794704 8.899016 5.745267 7.130891 7.462291 4.763798 4.195132 4.623557 5.394520 3.679953 3.975515 6.339768 5.275893 5.468365 0.000000 C10H19N3O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.18969999999985 AuxInfo=1/0/N:18,10,11,12,14,13,17,15,16,9,8,7,6,5,3,4,2,1/E:(2,3,4)/CRV:7.3,9.3,12.2,14.1,16.1,17.1/rA:37SO1OO1O1NN2NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s9;s9;s9;s1s6;s1;s8s14;s3s4s15;s5s8;s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s8;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7028235 0.1764233 0.1617650 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= 11325 NPrTT= 56379 LenC2= 9817 LenP2D= 30654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.42D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1253.98329634178 -1253.53402279058 0.449273551196 -1254.17469460271 -0.640671812130 -1254.18437351728 -0.009678914563 -1254.43554975854 -0.251176241267 -1254.46734534688 -0.031795588331 -1254.49075919485 -0.023413847979 -1254.49278080358 -0.002021608726 -1254.49331500942 -0.000534205844 -1254.49332893071 -0.000013921289 -1254.49333233572 -0.000003405006 -1254.49351119524 -0.000178859519 -1254.49351094912 0.000000246117 -1254.49351102479 -0.000000075669 -1254.49351160772 -0.000000582928 -1254.49351171363 -0.000000105914 -1254.49351171738 -0.000000003745 -1254.49351171771 -0.000000000327 -1254.49351171775 -0.000000000044 -1254.49351171780 -0.000000000048 -1254.49351172 20 1.249496450161e+03 -6.032304874647e+03 1.986213939982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859102. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.61D+02 7.21D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.44D+02 3.90D+00. 111 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.04D+00 9.34D-02. 111 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.38D-04 2.08D-03. 69 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 5.90D-08 2.93D-05. 9 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.17D-12 1.61D-07. 1 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 8.38D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 523 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.124 6.983 153.867 8.072 -9.595 132.296 328.090 3.941 309.774 28.564 -50.416 240.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2658.200S 2017-10-11T01:24:49.000+02:00 -88.09236 -18.83512 -18.79283 -18.77404 -18.73886 -14.10457 -14.06870 -14.03810 -10.06261 -10.01077 -9.97892 -9.97397 -9.96750 -9.94602 -9.90786 -9.90325 -9.90197 -9.89412 -7.69258 -5.71603 -5.71109 -5.70178 -1.04394 -1.03701 -0.96179 -0.95391 -0.88063 -0.86188 -0.75260 -0.74306 -0.71288 -0.67658 -0.65676 -0.63863 -0.62950 -0.60601 -0.57834 -0.55794 -0.54443 -0.50424 -0.49150 -0.46317 -0.44818 -0.44568 -0.44214 -0.43238 -0.42857 -0.41042 -0.40395 -0.40065 -0.39768 -0.38914 -0.38250 -0.37675 -0.36582 -0.35886 -0.35706 -0.35429 -0.34635 -0.34376 -0.33523 -0.33324 -0.32218 -0.31523 -0.31374 -0.30953 -0.29986 -0.28861 -0.26500 -0.22970 -0.22641 -0.21597 -0.20858 -0.18243 -0.09350 -0.07932 -0.02948 -0.00308 -0.00149 0.01728 0.05629 0.06132 0.07606 0.08213 0.08949 0.09483 0.10340 0.10714 0.11558 0.11948 0.12343 0.13055 0.13581 0.14454 0.14801 0.15019 0.15525 0.15689 0.16238 0.16580 0.17313 0.17771 0.18107 0.18602 0.19289 0.19804 0.20480 0.21857 0.22281 0.22982 0.24192 0.24909 0.25094 0.25326 0.26296 0.26540 0.27852 0.27888 0.29262 0.30469 0.31278 0.31966 0.33260 0.33902 0.34508 0.34990 0.36916 0.37434 0.37550 0.37980 0.38675 0.39696 0.40614 0.41199 0.42589 0.43957 0.45404 0.45582 0.46391 0.47378 0.49291 0.49590 0.50402 0.51992 0.53876 0.54691 0.55819 0.57711 0.59062 0.59878 0.61605 0.62987 0.63502 0.66446 0.67385 0.70140 0.71194 0.72927 0.75412 0.76500 0.78882 0.80424 0.81347 0.81898 0.82517 0.83164 0.84225 0.85189 0.87511 0.89189 0.90026 0.93566 0.94106 0.95294 0.96416 0.97357 1.00088 1.03749 1.04707 1.05083 1.06274 1.06875 1.08115 1.08652 1.10467 1.10969 1.13846 1.14483 1.14998 1.17351 1.19131 1.20580 1.25095 1.26762 1.27777 1.31202 1.32715 1.36549 1.44676 1.47990 1.58859 1.64368 1.67250 1.72743 5.15059 5.16678 5.25811 7.40262 22.35494 22.40025 22.46620 22.53322 22.54653 22.60226 22.61952 22.62690 22.63099 22.63433 31.31632 31.45987 31.46976 41.42865 41.51004 41.51789 41.54598 191.63883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.200416 -0.270019 -0.380452 -0.264015 -0.276263 -0.051531 0.070165 -0.363584 0.271163 -0.668137 -0.697169 -0.663561 -0.722964 -0.722635 -0.094203 0.187502 0.281565 -0.769171 0.222640 0.218631 0.230864 0.239856 0.234290 0.197879 0.214517 0.235760 0.218848 0.310565 0.313946 0.273974 0.284162 0.303865 0.317186 0.255238 0.256192 0.218109 0.386372 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 S O O O O N N N C C C C C C C C C C 0.200416 -0.270019 0.005920 -0.264015 -0.276263 -0.051531 0.070165 -0.046398 0.271163 0.003999 -0.025144 0.005563 -0.098453 -0.164499 0.209663 0.187502 0.281565 -0.039631 0.00000 -2.46476317e-01 -1.17801368e+00 -2.85268404e-01 2.15123815e+02 6.98341714e+00 1.53866685e+02 8.07150511e+00 -9.59520966e+00 1.32295995e+02 -11.7360 -9.8268 -0.0009 -0.0001 0.0004 3.2922 15.3004 26.3712 35.3599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2870 23.1728 35.3347 43.6887 53.5005 57.8288 78.1845 85.2294 101.7709 107.8168 129.9648 143.2276 200.5819 211.7008 232.4228 258.9686 263.2025 275.8866 289.2132 314.8987 327.7657 345.5610 352.8151 369.4892 396.8247 405.9080 429.2170 463.8680 500.9724 515.6838 518.6807 565.9252 593.0904 604.3665 619.7875 631.6869 650.0990 654.1366 703.7188 751.3758 792.2793 821.9672 879.6343 914.9904 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