Gaussian 09 GINC-KIMIK2070 CBGUSER 000202381 EM64L-G09RevD.01 7-Nov-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 258.16479999999984 0 1 AuxInfo=1/0/N:20,17,18,16,19,12,13,15,10,11,6,8,9,14,7,5,4,2,3,1/E:(2,3)(9,10)(12,13)(18,19)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OOOO1NC3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s4s5s13;s5;s1;s2;s3;s15;s19;s10;s11;s12;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29027.inp" -scrdir="/scratch/" chk=000202381.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 000202381 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 7 16 8 17 9 18 14 14 15 25 10 11 12 8 9 10 11 21 22 13 23 14 24 19 26 27 28 29 30 31 32 33 34 35 36 20 37 38 39 1.3922 1.4588 1.3667 1.4521 1.3818 1.4547 1.2232 1.3979 1.4817 1.0121 1.3969 1.4031 1.4755 1.4121 1.4133 1.4104 1.3999 1.0896 1.0878 1.3388 1.101 1.4895 1.0893 1.5049 1.1241 1.114 1.0955 1.0926 1.0941 1.0929 1.0959 1.0963 1.0952 1.0939 1.0962 1.3305 1.0923 1.0812 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 14 14 15 10 10 11 1 1 8 2 2 7 3 3 7 6 6 8 6 6 9 6 6 13 12 12 14 4 4 5 5 5 5 19 19 26 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 15 15 20 19 19 38 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 16 17 18 15 25 25 11 12 12 8 9 9 7 10 10 7 11 11 8 21 21 9 22 22 13 23 23 14 24 24 5 13 13 19 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 37 38 39 39 112.5115 118.8349 115.9936 120.7667 122.319 116.4313 120.5671 118.9745 120.4444 120.165 121.3462 118.4375 127.4899 112.0788 120.4304 123.8096 114.7452 121.2493 119.8633 121.4969 118.6363 119.3599 121.3572 119.2791 123.4401 115.6368 120.9201 119.961 122.2747 117.7607 120.5842 124.2915 115.1103 111.2772 109.1243 108.6721 109.1463 112.0435 106.4279 110.0133 109.9294 102.2294 110.994 111.6303 111.7134 109.4596 110.6816 101.6244 110.9066 111.9044 111.9008 102.0564 108.4318 111.5381 111.4556 111.8158 111.1687 123.0683 114.8699 122.0442 123.0537 124.1352 112.8099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 7 7 7 17 17 8 8 8 18 18 9 9 9 15 15 25 25 14 14 14 25 25 25 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 6 6 23 23 12 12 24 24 5 5 26 26 27 27 15 15 37 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 19 19 19 19 7 7 16 16 16 8 8 17 17 17 9 9 18 18 18 14 14 14 14 15 15 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 19 19 20 20 20 20 8 9 28 29 30 7 10 31 32 33 7 11 34 35 36 4 13 4 13 19 26 27 19 26 27 8 21 8 21 9 22 9 22 13 23 13 23 2 10 2 10 3 11 3 11 6 21 6 21 6 22 6 22 14 24 14 24 4 5 4 5 20 37 20 37 20 37 38 39 38 39 108.6282 -74.0194 59.7898 -62.7337 178.4989 4.1444 -175.5064 -72.2609 50.2808 169.2736 -53.0071 132.0335 170.0205 -72.241 50.4938 3.8516 -177.4529 175.592 -5.7125 112.0736 -8.4285 -124.0955 -60.1345 179.3634 63.6963 -2.2202 178.4714 179.136 -0.1724 1.3832 -177.9052 -179.993 0.7186 -133.7285 45.6496 47.626 -132.9959 0.1731 179.7978 -177.2555 2.3691 4.7255 179.37 -177.8777 -3.2331 179.9839 -0.6881 0.3052 179.6333 176.4889 -4.2077 1.3874 -179.3092 179.5883 0.2907 0.2419 -179.0557 -3.5249 177.8343 175.8039 -2.8368 141.7559 -39.7423 -97.7549 80.7469 19.862 -161.6362 178.1774 -1.3917 -0.2189 -179.788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10046 LenP2D= 31476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.79D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00309 0.00352 0.00476 0.00741 0.00851 0.00864 0.00918 0.00961 0.00973 0.01639 0.01681 0.01698 0.01825 0.01934 0.01960 0.02011 0.02031 0.02084 0.02209 0.02217 0.02524 0.02786 0.02980 0.03001 0.03011 0.03725 0.04818 0.05040 0.06424 0.09852 0.10002 0.10070 0.10221 0.10648 0.10664 0.10946 0.13199 0.14159 0.15499 0.15868 0.15931 0.15974 0.15981 0.16000 0.16000 0.16004 0.16010 0.16043 0.16088 0.16161 0.16232 0.16631 0.16723 0.17289 0.21595 0.21965 0.22010 0.22017 0.22413 0.23318 0.23420 0.24335 0.24753 0.24912 0.24992 0.25060 0.25381 0.26104 0.26779 0.30310 0.31245 0.32004 0.32157 0.33368 0.33589 0.33694 0.33737 0.34123 0.34194 0.34210 0.34241 0.34346 0.34365 0.34454 0.34535 0.34558 0.34872 0.34928 0.35180 0.35633 0.35886 0.35976 0.36338 0.36956 0.37893 0.39743 0.41754 0.43274 0.44620 0.45436 0.45616 0.46161 0.46937 0.47086 0.47913 0.51105 0.57310 0.58211 0.60004 0.86740 RFO step: Lambda=-5.11662333D-09. 1 2 0.00058144 0.00000021 0.00000013 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.67172 2.80832 2.65431 2.79738 2.67334 2.80113 2.40810 2.63535 2.78334 1.93046 2.68422 2.69020 2.77607 2.69030 2.69916 2.66850 2.65324 2.06924 2.06703 2.58176 2.07844 2.81601 2.07611 2.86402 2.09193 2.09371 2.08713 2.08847 2.07985 2.08271 2.09202 2.07957 2.07974 2.09105 2.08692 2.56377 2.07839 2.07015 2.07435 1.98508 2.04825 2.00808 2.13456 2.08627 2.06226 2.06872 2.06573 2.14861 2.09335 2.11543 2.07441 2.15122 2.03980 2.08872 2.11061 2.05984 2.11060 2.12024 2.10516 2.05762 2.10147 2.12662 2.05508 2.22615 2.03882 2.01821 2.10163 2.12220 2.05933 2.12568 2.15818 1.99933 1.95299 1.83754 1.92922 1.93831 1.92184 1.88119 1.92674 1.91740 1.84025 1.92509 1.92994 1.92283 1.93755 1.91956 1.83031 1.92311 1.93490 1.91652 1.83774 1.91964 1.93665 1.91809 1.93044 1.91986 2.17095 2.01476 2.09744 2.12393 2.12093 2.03826 1.93990 -1.20333 1.03766 -1.08915 3.12249 0.94441 -2.28673 -1.04578 1.08718 -3.13634 -1.10960 2.10169 3.11039 -1.10710 1.02120 0.00767 -3.13319 3.13369 -0.00717 2.16180 0.05434 -1.97259 -0.96442 -3.07188 1.18437 -0.03711 3.12446 3.12083 -0.00078 0.02760 -3.10824 -3.13116 0.01618 -3.12045 0.01802 0.03829 -3.10642 -0.03643 -3.08608 3.10676 0.05711 0.00639 3.07625 -3.13683 -0.06696 -3.06103 0.06110 -0.00562 3.11652 3.09630 -0.05081 0.02440 -3.12271 3.14020 0.00437 0.00170 -3.13414 0.01671 -3.12563 -3.13043 0.01041 2.16590 -0.98479 -2.06942 1.06307 0.01294 -3.13775 3.11869 -0.01039 -0.01340 3.14071 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -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 -0.00001 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 -0.00001 0.00001 -0.00001 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 0.00001 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 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0.00003 0.00012 -0.00029 -0.00024 -0.00031 -0.00026 -0.00027 -0.00021 0.00006 0.00006 0.00000 0.00000 2.67176 2.80835 2.65431 2.79738 2.67329 2.80111 2.40810 2.63535 2.78334 1.93046 2.68424 2.69018 2.77607 2.69031 2.69914 2.66849 2.65326 2.06923 2.06703 2.58176 2.07844 2.81601 2.07611 2.86404 2.09193 2.09370 2.08713 2.08847 2.07985 2.08268 2.09200 2.07959 2.07975 2.09105 2.08691 2.56378 2.07839 2.07015 2.07436 1.98499 2.04833 2.00818 2.13457 2.08626 2.06225 2.06873 2.06571 2.14862 2.09336 2.11540 2.07443 2.15126 2.03976 2.08873 2.11068 2.05979 2.11057 2.12022 2.10516 2.05764 2.10149 2.12663 2.05506 2.22617 2.03881 2.01820 2.10163 2.12220 2.05934 2.12568 2.15818 1.99933 1.95302 1.83753 1.92919 1.93828 1.92183 1.88125 1.92674 1.91739 1.84027 1.92510 1.92991 1.92284 1.93757 1.91955 1.83031 1.92314 1.93485 1.91653 1.83774 1.91962 1.93666 1.91809 1.93044 1.91987 2.17094 2.01475 2.09746 2.12393 2.12092 2.03827 1.93945 -1.20367 1.03756 -1.08926 3.12236 0.94383 -2.28723 -1.04589 1.08711 -3.13641 -1.10906 2.10230 3.10994 -1.10757 1.02074 0.00782 -3.13313 3.13363 -0.00732 2.16086 0.05343 -1.97354 -0.96515 -3.07258 1.18362 -0.03708 3.12448 3.12078 -0.00084 0.02754 -3.10825 -3.13115 0.01625 -3.12027 0.01809 0.03839 -3.10643 -0.03626 -3.08599 3.10682 0.05709 0.00633 3.07612 -3.13676 -0.06698 -3.06110 0.06105 -0.00560 3.11654 3.09629 -0.05087 0.02447 -3.12270 3.14012 0.00428 0.00173 -3.13411 0.01674 -3.12551 -3.13040 0.01053 2.16561 -0.98503 -2.06973 1.06282 0.01267 -3.13796 3.11875 -0.01033 -0.01340 3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002924 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.572315e-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 R37 R38 R39 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 7 16 8 17 9 18 14 14 15 25 10 11 12 8 9 10 11 21 22 13 23 14 24 19 26 27 28 29 30 31 32 33 34 35 36 20 37 38 39 1.4138 1.4861 1.4046 1.4803 1.4147 1.4823 1.2743 1.3946 1.4729 1.0216 1.4204 1.4236 1.469 1.4236 1.4283 1.4121 1.404 1.095 1.0938 1.3662 1.0999 1.4902 1.0986 1.5156 1.107 1.1079 1.1045 1.1052 1.1006 1.1021 1.107 1.1005 1.1006 1.1065 1.1043 1.3567 1.0998 1.0955 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 14 14 15 10 10 11 1 1 8 2 2 7 3 3 7 6 6 8 6 6 9 6 6 13 12 12 14 4 4 5 5 5 5 19 19 26 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 15 15 20 19 19 38 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 16 17 18 15 25 25 11 12 12 8 9 9 7 10 10 7 11 11 8 21 21 9 22 22 13 23 23 14 24 24 5 13 13 19 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 37 38 39 39 113.7368 117.3559 115.0544 122.3014 119.5342 118.1586 118.5291 118.3575 123.1063 119.9399 121.205 118.855 123.2558 116.872 119.675 120.9288 118.0199 120.9285 121.4808 120.6166 117.893 120.4054 121.8463 117.7475 127.549 116.816 115.6347 120.4148 121.5932 117.9912 121.7926 123.6544 114.553 111.8981 105.2833 110.5363 111.0571 110.1133 107.7845 110.3939 109.8587 105.4387 110.2997 110.5774 110.1701 111.0136 109.9827 104.869 110.186 110.8613 109.8086 105.2945 109.9875 110.962 109.8986 110.6059 109.9999 124.3864 115.437 120.1745 121.6924 121.5202 116.7837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 7 7 7 17 17 8 8 8 18 18 9 9 9 15 15 25 25 14 14 14 25 25 25 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 6 6 23 23 12 12 24 24 5 5 26 26 27 27 15 15 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 19 19 19 7 7 16 16 16 8 8 17 17 17 9 9 18 18 18 14 14 14 14 15 15 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 19 19 20 20 20 8 9 28 29 30 7 10 31 32 33 7 11 34 35 36 4 13 4 13 19 26 27 19 26 27 8 21 8 21 9 22 9 22 13 23 13 23 2 10 2 10 3 11 3 11 6 21 6 21 6 22 6 22 14 24 14 24 4 5 4 5 20 37 20 37 20 37 38 39 38 111.1481 -68.9459 59.4538 -62.4038 178.9054 54.1109 -131.0199 -59.9186 62.2909 -179.6993 -63.5753 120.4178 178.2124 -63.4324 58.5106 0.4394 -179.5187 179.547 -0.411 123.8623 3.1137 -113.0212 -55.2571 -176.0056 67.8595 -2.1264 179.0185 178.8103 -0.0449 1.5816 -178.089 -179.4024 0.927 -178.7884 1.0327 2.194 -177.985 -2.0874 -176.8194 178.0043 3.2723 0.3659 176.2563 -179.7271 -3.8366 -175.3842 3.501 -0.3218 178.5634 177.4052 -2.911 1.3983 -178.9179 179.9203 0.2501 0.0975 -179.5727 0.9576 -179.0852 -179.3605 0.5966 124.0972 -56.4242 -118.5691 60.9096 0.7415 -179.7799 178.6876 -0.5953 -0.7678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 258.16479999999984 AuxInfo=1/0/N:20,17,18,16,19,12,13,15,10,11,6,8,9,14,7,5,4,2,3,1/E:(2,3)(9,10)(12,13)(18,19)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OOOO1NC3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s4s5s13;s5;s1;s2;s3;s15;s19;s10;s11;s12;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.945975 0.000000 2.908281 4.945756 0.000000 8.538990 7.327518 7.469031 0.000000 8.876936 8.225728 7.304660 2.278240 0.000000 4.213418 3.605926 3.639050 4.327096 4.916151 0.000000 1.392243 2.492274 2.465746 7.147185 7.536500 2.821197 0.000000 2.430704 1.366739 3.722664 6.519299 7.224473 2.429500 1.412140 0.000000 2.445977 3.731143 1.381784 6.558495 6.693569 2.419637 1.413269 2.427387 0.000000 3.720518 2.303548 4.177489 5.133569 5.992420 1.396871 2.449674 1.410398 2.800081 0.000000 3.727338 4.170552 2.342742 5.198193 5.348431 1.403136 2.451477 2.813148 1.399903 2.431778 0.000000 5.688738 4.774510 4.839920 2.851985 3.667695 1.475514 4.296568 3.773296 3.776281 2.474929 2.498806 0.000000 6.525126 5.868437 5.255362 2.401642 2.437229 2.479271 5.157648 4.814365 4.422927 3.602890 3.072637 1.338820 0.000000 7.981089 7.096764 6.679870 1.223190 1.397914 3.839892 6.601916 6.149083 5.881885 4.839611 4.507448 2.450097 1.489524 0.000000 10.327244 9.542501 8.740197 2.788009 1.481670 6.288377 8.973707 8.598450 8.139105 7.312529 6.775005 4.945753 3.826693 2.503712 0.000000 1.458781 3.836929 3.201274 9.193741 9.223502 4.960795 2.370987 3.381616 3.097040 4.578352 4.362707 6.391689 7.012382 8.494139 10.700263 0.000000 2.655963 1.452097 5.301734 8.752213 9.570493 4.847818 2.931720 2.427116 4.336973 3.658778 5.129663 6.126537 7.192304 8.478820 10.921214 3.446267 0.000000 2.925815 5.395469 1.454650 8.608350 8.603065 4.713723 3.018735 4.357313 2.405659 5.054004 3.512764 5.962384 6.520600 7.912716 10.008651 3.383645 5.442756 0.000000 11.019938 10.522370 9.118015 3.791910 2.465418 7.075816 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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|38 H 1S|2S|39 H 1S|2S 1.13228 0.85944 0.93536 0.91922 1.06046 1.28902 1.10174 0.28931 0.40755 0.31581 1.13228 0.85939 0.94413 0.88841 1.01007 1.13908 1.30509 0.16240 0.34637 0.46612 1.13228 0.85943 0.93970 0.90228 1.18184 1.04990 1.21952 0.32954 0.26641 0.40519 1.13242 0.85929 0.96890 0.83274 1.29188 1.06550 1.06114 0.43210 0.26774 0.33395 1.15919 0.83112 0.82463 0.72553 0.94896 1.03480 1.11888 0.12469 0.24237 0.39632 1.17433 0.81392 0.75756 0.39598 0.91647 0.92713 0.77839 -0.14853 -0.30028 0.19180 1.17425 0.81393 0.75271 0.32037 0.77221 0.92562 0.89832 -0.00735 0.09339 0.24630 1.17438 0.81381 0.77207 0.31228 0.89808 0.84727 0.81682 -0.07326 -0.00756 0.19506 1.17438 0.81384 0.76919 0.30731 0.95604 0.77630 0.82977 -0.08226 -0.02158 0.19969 1.17428 0.81398 0.74350 0.58355 0.89565 0.94498 0.81108 0.15936 0.20251 0.24039 1.17429 0.81395 0.74413 0.57111 0.91401 0.92573 0.81251 0.21215 0.16541 0.25016 1.17442 0.81391 0.76016 0.54652 0.92062 0.87810 0.80337 0.01251 0.15868 0.17423 1.17436 0.81401 0.75464 0.52425 0.90458 0.88037 0.84767 0.07432 0.18071 0.21686 1.17449 0.81408 0.79287 0.19973 0.91168 0.82546 0.77894 0.08108 0.07247 0.10964 1.17429 0.81427 0.73195 0.66478 0.76863 0.93971 0.93823 0.06086 0.15265 0.18066 1.17435 0.81423 0.74951 0.68539 0.96797 0.91648 0.76006 0.20039 0.17424 0.09259 1.17434 0.81423 0.75352 0.67968 0.68211 0.98665 0.97582 0.05573 0.18528 0.19706 1.17432 0.81427 0.74857 0.69230 0.82432 0.95644 0.87113 0.12192 0.18649 0.15261 1.17448 0.81417 0.76579 0.42164 0.91603 0.81966 0.85151 0.04563 0.11377 0.11476 1.17440 0.81428 0.75437 0.57208 0.91502 0.84817 0.87727 0.13115 0.24954 0.25815 0.51248 0.21361 0.51371 0.20975 0.50695 0.22639 0.51750 0.24672 0.50133 0.20952 0.49448 0.24180 0.50984 0.26878 0.51488 0.22763 0.51831 0.25901 0.51709 0.25002 0.52073 0.26341 0.51293 0.24014 0.51689 0.25598 0.51688 0.25656 0.51773 0.25535 0.51155 0.22529 0.51577 0.23842 0.51932 0.25928 0.51975 0.25697 3.3721 -3.6541 2.1979 5.4364 -92.7253 -121.1018 -115.6700 7.4984 -3.8779 2.7693 17.1071 -11.2694 -5.8376 7.4984 -3.8779 2.7693 86.5193 -19.4587 -8.4997 45.4821 -64.3332 69.3268 22.9797 -12.7864 -10.6538 -8.1318 -10445.5559 -1603.8493 -400.1435 190.7919 -243.6953 -59.6191 -50.8422 -128.5809 -74.8347 -2139.4679 -1935.0020 -331.0601 63.6803 -60.1410 -20.9044 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 0 0 258.16479999999984 AuxInfo=1/0/N:20,17,18,16,19,12,13,15,10,11,6,8,9,14,7,5,4,2,3,1/E:(2,3)(9,10)(12,13)(18,19)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OOOO1NC3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s4s5s13;s5;s1;s2;s3;s15;s19;s10;s11;s12;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900290 0.000000 2.887949 4.959411 0.000000 8.615322 7.389017 7.698233 0.000000 9.069950 8.562416 7.419511 2.332641 0.000000 4.271631 3.720220 3.729589 4.356074 4.971061 0.000000 1.413812 2.488535 2.473565 7.205839 7.693568 2.858814 0.000000 2.456571 1.404603 3.759422 6.524834 7.426868 2.471148 1.423645 0.000000 2.476190 3.767557 1.414670 6.671094 6.761273 2.453804 1.428336 2.455518 0.000000 3.742670 2.399998 4.226984 5.124215 6.166641 1.420428 2.451809 1.412108 2.813051 0.000000 3.758737 4.239804 2.416360 5.323637 5.365615 1.423594 2.464328 2.838512 1.404035 2.444541 0.000000 5.738768 4.876434 4.959286 2.890472 3.689258 1.469035 4.326637 3.793267 3.818920 2.481508 2.543463 0.000000 6.691501 6.176514 5.354019 2.439097 2.427448 2.543796 5.297872 5.004585 4.481945 3.781730 3.081464 1.366210 0.000000 8.120287 7.324109 6.836757 1.274311 1.394566 3.885510 6.714862 6.272586 5.964712 4.945732 4.567536 2.479616 1.490170 0.000000 10.505281 9.835131 8.891057 2.857599 1.472880 6.343482 9.117809 8.767523 8.223633 7.455414 6.824219 4.981145 3.821857 2.511857 0.000000 1.486101 3.838931 3.146166 9.283803 9.589405 5.024611 2.428758 3.463493 3.118137 4.634425 4.382028 6.443231 7.290955 8.723292 11.028963 0.000000 2.972349 1.480309 5.428828 8.556998 9.698328 4.826937 3.085772 2.464776 4.440875 3.592272 5.151987 6.033524 7.304578 8.479605 10.983891 4.100478 0.000000 3.070635 5.444124 1.482292 8.705548 8.429273 4.731900 3.090152 4.407462 2.444282 5.065195 3.510760 5.980926 6.399212 7.862260 9.886251 3.572436 5.523061 0.000000 11.314982 10.797226 9.522687 4.000486 2.476168 7.247057 9.945695 9.681298 8.967481 8.408271 7.593921 5.955666 4.752483 3.600158 1.515574 11.918687 11.835945 10.364180 0.000000 12.430715 12.054782 10.468613 5.278732 3.584947 8.445770 11.085005 10.902454 10.031260 9.657391 8.679894 7.194578 5.932295 4.839095 2.541673 12.963901 13.103249 11.305343 1.356691 0.000000 4.607253 2.575964 5.321882 4.866000 6.295026 2.191092 3.431125 2.154019 3.907829 1.094993 3.445909 2.698693 4.064363 4.966032 7.453240 5.495930 3.787829 6.128220 8.462350 9.755012 0.000000 4.617863 5.333446 2.593724 5.256507 4.829827 2.205975 3.437857 3.931596 2.144248 3.452012 1.093826 2.819330 2.839021 4.292354 6.301702 5.102164 6.215427 3.682107 6.969097 7.962336 4.376193 0.000000 6.280363 4.894634 5.894124 2.496254 3.986500 2.196718 4.895557 4.064602 4.650345 2.653559 3.499704 1.099863 2.091988 2.612991 5.065884 7.038803 6.077816 6.871417 6.113504 7.406859 2.400942 3.900121 0.000000 6.593622 6.561857 4.818302 3.388088 2.602472 2.846278 5.265848 5.269555 4.207259 4.239083 2.840987 2.155501 1.098632 2.228081 4.075101 7.098359 7.627552 5.864587 4.833191 5.873257 4.749212 2.228581 3.091869 0.000000 8.874727 8.701355 6.952578 3.238948 1.021556 5.004959 7.546634 7.471321 6.472459 6.319781 5.121507 3.923481 2.560244 2.095927 2.152455 9.327554 9.801041 7.943827 2.774261 3.659532 6.616223 4.410341 4.463296 2.282980 0.000000 10.627281 9.654966 9.282779 2.324582 2.062617 6.374123 9.218974 8.701415 8.469066 7.330229 7.067807 4.930642 3.987671 2.513083 1.107002 11.217093 10.810239 10.278231 2.174405 3.256831 7.167201 6.701320 4.772637 4.507668 2.986347 0.000000 11.003518 10.393832 9.330622 3.543407 2.131158 6.912968 9.637692 9.325930 8.720505 8.036391 7.340170 5.587551 4.418300 3.196518 1.107944 11.397276 11.614265 10.417025 2.163183 2.664006 8.050499 6.781404 5.696423 4.584053 2.583778 1.789477 0.000000 2.138282 4.610550 2.483439 9.152258 9.193033 4.979611 2.709027 3.940207 2.855005 4.903707 4.085748 6.342227 7.007247 8.460679 10.645085 1.104460 5.000246 3.080193 11.491123 12.462729 5.867436 4.602521 7.074042 6.662137 8.828748 10.936007 10.965550 0.000000 2.132075 3.581951 3.828067 9.069884 9.525381 4.987438 2.723432 3.385414 3.527187 4.474370 4.579318 6.327395 7.238425 8.601496 10.923988 1.105170 4.104402 4.512635 11.927548 12.988139 5.208310 5.363478 6.816808 7.154361 9.340850 11.050180 11.233167 1.813331 0.000000 2.071391 4.459871 3.927099 10.347495 10.660762 6.055308 3.325667 4.313895 4.072929 5.584362 5.398619 7.493172 8.355880 9.795733 12.106027 1.100609 4.403161 4.016395 12.967287 14.009177 6.400639 6.096748 8.066767 8.148212 10.382540 12.295742 12.485823 1.812638 1.808747 0.000000 2.267261 2.139171 4.963793 9.184590 10.112325 5.162951 2.856696 2.771891 4.219238 4.101726 5.189937 6.501820 7.691496 8.971655 11.460645 3.356978 1.102122 4.903052 12.280996 13.506828 4.530165 6.201776 6.709035 7.867470 10.108694 11.382340 12.064161 4.297142 3.556849 3.481423 0.000000 3.514832 2.130006 5.614929 8.347641 9.509547 4.813866 3.427384 2.775260 4.605756 3.657484 5.187494 5.927344 7.170937 8.296033 10.763869 4.839123 1.107048 5.558068 11.509563 12.793636 3.799274 6.205933 5.941754 7.519495 9.634077 10.568380 11.479985 5.628029 4.989255 5.164906 1.811703 0.000000 3.858569 2.058732 6.450953 9.180077 10.485504 5.684832 4.072621 3.337731 5.458747 4.354135 6.129857 6.802414 8.119483 9.216833 11.722779 4.781634 1.100463 6.569633 12.629371 13.916163 4.335641 7.210237 6.714608 8.521800 10.653319 11.475470 12.335010 5.770344 4.623289 4.965062 1.813697 1.806173 0.000000 3.872156 6.437789 2.066165 9.488143 8.997013 5.643702 4.051011 5.418911 3.333738 6.070633 4.328028 6.832723 7.113149 8.560519 10.443213 4.042529 6.503689 1.100553 10.869313 11.718431 7.149463 4.304763 7.779244 6.455155 8.413086 10.924491 10.913836 3.355012 5.020707 4.341142 5.798551 6.590781 7.519282 0.000000 3.730658 5.703413 2.131410 8.366905 8.058141 4.651947 3.496425 4.616077 2.753422 5.084483 3.503817 5.772641 6.118707 7.524327 9.481804 4.500759 5.734717 1.106536 9.833265 10.782325 6.100983 3.575202 6.655229 5.589825 7.581607 9.869493 10.099884 4.102766 5.389983 4.974552 5.245616 5.556149 6.819458 1.806824 0.000000 2.382004 4.936438 2.141967 9.206584 9.168611 5.028739 2.827170 4.131187 2.730942 5.051444 4.000167 6.391801 7.002622 8.473566 10.628546 3.027749 4.789219 1.104348 11.165389 12.167526 6.060538 4.419145 7.172184 6.600787 8.765957 10.935421 11.182995 2.838077 4.050687 3.277660 4.041130 4.879158 5.790027 1.812813 1.811050 0.000000 11.075356 10.527744 9.352201 4.003146 2.791172 7.058067 9.713212 9.429090 8.769263 8.174073 7.422893 5.809270 4.700841 3.653530 2.222279 11.799404 11.467327 10.070308 1.099837 2.133133 8.219231 6.842718 5.947747 4.822975 3.098195 2.597625 3.122100 11.417801 11.872989 12.820637 11.927796 11.048621 12.273595 10.619739 9.445526 10.841954 0.000000 13.088418 12.786983 11.056586 6.140811 4.483458 9.182423 11.761279 11.619113 10.678399 10.400988 9.357093 7.975356 6.723931 5.700124 3.540909 13.673065 13.764914 11.788822 2.145292 1.095475 10.520964 8.607281 8.209348 6.611248 4.478787 4.179200 3.757119 13.156590 13.762646 14.695627 14.152147 13.391987 14.603613 12.171315 11.193226 12.672256 2.485128 0.000000 12.817436 12.470405 10.820116 5.658379 3.908566 8.849398 11.480637 11.316572 10.413123 10.074240 9.064272 7.597607 6.313329 5.213080 2.804290 13.240799 13.592233 11.750244 2.145392 1.097701 10.177328 8.327461 7.818162 6.224459 3.943846 3.558397 2.464620 12.703683 13.208012 14.300190 13.980253 13.360462 14.388732 12.121011 11.311290 12.628022 3.118697 1.867825 0.000000 0.7008436 0.1088798 0.0975128 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 9952 LenP2D= 31103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.005862967707 -936.980918665400 0.024944302307 -937.210255966459 -0.229337301059 -937.243224608379 -0.032968641920 -937.339445997724 -0.096221389345 -937.343951615881 -0.004505618158 -937.344749880899 -0.000798265018 -937.344955441738 -0.000205560838 -937.344965453217 -0.000010011479 -937.345034008776 -0.000068555559 -937.345036273235 -0.000002264459 -937.345035217764 0.000001055470 -937.345036758865 -0.000001541101 -937.345036797945 -0.000000039080 -937.345036801382 -0.000000003437 -937.345036801428 -0.000000000046 -937.345036801472 -0.000000000044 -937.345036801 17 9.339209090161e+02 -5.118827732436e+03 1.782875597626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32667764e+00 -1.43763173e+00 8.64712306e-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 38 39 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008483369 -0.003981719 -0.004867182 0.005297060 0.009213797 0.002742119 0.001838878 -0.008132982 0.008818591 -0.013642937 0.055657914 -0.038326040 -0.010240858 0.007954560 -0.005345307 -0.014065435 0.004017004 -0.002952236 -0.008460890 0.006137600 -0.006510555 -0.019448018 0.003494520 -0.003836955 -0.015697468 0.003521754 0.002537601 0.003342900 -0.002001601 -0.002351002 0.000689714 -0.000865798 0.003217469 0.022116129 0.010013634 -0.008323505 -0.022909001 -0.007303304 0.002873387 0.009480811 -0.047676508 0.035098474 0.004640176 0.011027640 0.004521221 0.009591578 -0.003352658 -0.004798790 0.003340172 0.013254113 -0.003470489 0.001919915 -0.010835564 0.001584347 0.016127337 0.008287380 0.000946892 -0.021944670 -0.013594488 0.000002505 0.000239136 0.002541772 0.000212783 -0.001194997 -0.002975426 -0.001308102 -0.005612505 0.000097119 0.004179164 0.003478349 -0.004147023 0.003031957 0.005421335 -0.005695035 0.003975458 0.008690134 -0.008832272 0.005038230 -0.001331809 -0.001840496 -0.004825099 -0.002033447 -0.005874874 0.003560273 -0.001081147 0.003094636 0.008761361 0.004536270 -0.004551330 0.007766096 0.007335819 -0.001475996 0.005126186 0.004832892 0.000438433 -0.000565469 0.008046626 0.001226203 0.001985467 0.006072511 -0.004623038 -0.005590962 0.001653197 -0.000648316 -0.008744404 0.004103460 0.000521596 -0.002017093 0.000592115 -0.001822130 -0.004419467 -0.002013716 -0.007641915 -0.008696037 -0.002192983 0.007372798 0.010969114 0.055657914 0.011013976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.370018762211 -937.370033681205 -0.000014918995 -937.370033486914 0.000000194292 -937.370033774306 -0.000000287392 -937.370033789585 -0.000000015280 -937.370033792356 -0.000000002771 -937.370033792967 -0.000000000611 -937.370033793015 -0.000000000048 -937.370033793024 -0.000000000009 -937.370033793 9 9.328543164548e+02 -5.073206623987e+03 1.760723728594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793215 -18.787868 -18.783697 -18.722050 -14.024301 -9.995120 -9.969875 -9.969820 -9.968944 -9.948239 -9.945625 -9.938411 -9.933986 -9.927029 -9.916831 -9.912592 -9.911244 -9.910778 -9.909546 -9.900724 -0.976154 -0.958254 -0.947862 -0.934643 -0.838448 -0.787295 -0.730300 -0.713096 -0.693240 -0.680602 -0.649782 -0.633287 -0.622738 -0.616751 -0.572916 -0.547981 -0.534203 -0.516135 -0.503058 -0.477666 -0.473536 -0.456825 -0.451127 -0.434313 -0.427384 -0.421905 -0.409426 -0.404750 -0.400068 -0.399547 -0.396673 -0.388509 -0.387585 -0.378872 -0.359257 -0.356254 -0.352979 -0.340911 -0.338967 -0.331766 -0.319537 -0.314313 -0.309717 -0.303512 -0.298721 -0.265445 -0.255781 -0.241819 -0.230154 -0.228049 -0.210859 -0.204722 -0.197419 -0.195197 -0.089806 -0.039447 -0.034274 -0.015484 0.017139 0.045914 0.047132 0.055251 0.059468 0.085000 0.098534 0.107161 0.109723 0.113086 0.115892 0.119020 0.124144 0.128706 0.136069 0.143258 0.146666 0.153461 0.156696 0.165734 0.167157 0.168224 0.175183 0.178722 0.180888 0.189020 0.196082 0.198970 0.210286 0.216757 0.220723 0.225035 0.229901 0.232833 0.236689 0.251514 0.259035 0.265586 0.269028 0.276033 0.281283 0.283175 0.288490 0.291330 0.296089 0.303744 0.308886 0.310813 0.316721 0.324514 0.334531 0.338080 0.345770 0.349671 0.351590 0.358799 0.362033 0.373362 0.381957 0.391402 0.398036 0.404419 0.407757 0.422760 0.430577 0.432912 0.436668 0.446417 0.464347 0.469533 0.484056 0.492276 0.506547 0.518427 0.526928 0.536386 0.543001 0.553801 0.565143 0.574780 0.586305 0.600570 0.612988 0.621952 0.636996 0.688131 0.697116 0.731357 0.744000 0.754607 0.776696 0.782418 0.789429 0.798894 0.816399 0.833998 0.837834 0.853842 0.865905 0.874495 0.888017 0.896548 0.905280 0.920707 0.926476 0.939501 0.945030 0.961745 0.966522 0.990811 1.008396 1.038723 1.047271 1.052364 1.071792 1.076551 1.082288 1.104090 1.114795 1.122082 1.128172 1.134633 1.140838 1.164510 1.166966 1.169476 1.177869 1.188995 1.204299 1.218231 1.272550 1.311765 1.329198 1.396650 1.415715 1.452752 1.698136 1.706950 1.742976 1.769047 22.265899 22.388471 22.453477 22.509508 22.521168 22.524405 22.528587 22.574882 22.588649 22.628151 22.655663 22.677338 22.719107 22.747324 22.790797 31.493015 41.535380 41.552326 41.567041 41.570473 29.117563 29.117500 29.117294 29.117940 22.045748 15.957758 15.955833 15.954915 15.955013 15.958491 15.958514 15.958473 15.958014 15.954678 15.953894 15.957177 15.953801 15.952872 15.953149 15.957111 2.409863 2.537539 2.650042 2.429322 2.104734 1.583095 1.630741 1.591671 1.717640 1.695320 1.617566 1.589237 1.638021 1.668980 1.670456 1.645837 1.653328 1.415821 1.440804 1.474947 1.327318 1.643764 1.513667 1.413159 1.510019 1.252228 1.208309 1.368507 1.228859 1.137432 1.416325 1.249636 1.309350 1.223290 1.327909 1.542065 1.289464 1.619120 1.294086 1.398403 1.714176 1.207221 1.898531 1.732642 1.590007 1.969333 2.033641 1.193511 1.857292 2.177674 1.972572 1.722230 2.277219 1.787498 1.579406 1.618370 1.389076 1.879354 2.027367 1.924778 1.920561 1.984821 1.251331 1.659548 1.270594 1.340185 1.188980 1.363561 1.261723 1.275428 1.171458 1.374804 1.741496 1.124683 1.450153 1.285221 1.084233 1.466173 1.354670 1.513207 1.428209 1.487465 1.104407 1.546850 1.716142 2.113782 1.727472 1.149483 1.257455 1.387988 1.476914 1.662494 1.382419 1.393560 1.439405 1.337643 1.450597 1.394481 1.582588 1.536529 1.528667 1.787886 1.620407 1.816462 1.549389 2.011038 1.859191 1.461929 1.785014 1.572624 1.723887 1.689691 1.986038 1.710652 1.800140 1.940800 1.581866 1.593128 1.814333 2.505705 2.063985 1.633427 2.489036 2.311012 1.963604 1.751117 2.352499 2.269913 1.596201 1.718107 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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|38 H 1S|2S|39 H 1S|2S 1.13232 0.85943 0.93738 0.92254 1.03626 1.30075 1.09116 0.27646 0.42292 0.32965 1.13232 0.85942 0.94237 0.90640 1.08570 1.16017 1.18250 0.25016 0.36689 0.40098 1.13234 0.85941 0.94068 0.91729 1.25693 1.03633 1.13139 0.39732 0.27182 0.36241 1.13251 0.85921 0.97171 0.85782 1.29516 1.03231 1.05079 0.45907 0.23072 0.39808 1.15919 0.83113 0.82557 0.72001 0.95269 0.97348 1.17387 0.10969 0.13953 0.50234 1.17436 0.81393 0.75675 0.41387 0.91337 0.91703 0.77735 -0.13961 -0.45589 0.21640 1.17437 0.81390 0.75834 0.36521 0.76495 0.92731 0.85845 0.01160 0.05963 0.23275 1.17442 0.81386 0.76478 0.36600 0.88465 0.83563 0.81804 -0.09639 -0.00618 0.20694 1.17442 0.81385 0.76477 0.35055 0.94424 0.76724 0.82678 -0.11004 -0.02640 0.21667 1.17434 0.81395 0.74766 0.59825 0.90471 0.94383 0.77710 0.20072 0.16941 0.25172 1.17431 0.81394 0.74411 0.59278 0.91481 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0.50930 0.23712 0.51357 0.24760 0.51242 0.26842 0.51218 0.27131 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 38 39 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.308871 -0.286906 -0.305921 -0.287388 -0.387499 0.612463 0.033492 0.238244 0.277908 -0.581693 -0.565018 -0.265262 -0.383569 0.244893 -0.421299 -0.523582 -0.523275 -0.527874 -0.045795 -0.571083 0.264346 0.248207 0.275603 0.207173 0.293123 0.261461 0.219624 0.255500 0.235036 0.228486 0.260837 0.215896 0.231187 0.230603 0.222887 0.253577 0.238832 0.219155 0.216501 0.00000 1.06063948e+00 -1.76617785e+00 -4.24216086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6959 -4.4892 -1.0782 5.3463 -95.2239 -120.5628 -116.2831 11.5165 -1.8945 -1.8770 15.4661 -9.8729 -5.5932 11.5165 -1.8945 -1.8770 74.4499 -24.6702 -60.3511 51.8796 -91.7932 -6.3970 14.1958 -9.6573 -39.2922 -6.2829 -10879.8528 -1691.7837 -416.8450 343.1454 -218.6832 -31.7308 -36.0266 -198.8650 -47.8176 -2224.1427 -1917.0329 -356.4104 -82.3723 -140.5133 -21.3903 0 -937.3700338 4.572E-9 6.212E-6 11.4986482,-7.3402726,-4.1583755,8.5622032,-1.4084901,-1.3954735 C01 [X(C15H19N1O4)] 1.0606395 -1.7661778 -0.4242161 @ -0.000003735 0.000003622 -0.000002930 -0.000002981 -0.000007076 -0.000010230 -0.000000683 -0.000002123 -0.000013958 0.000000087 0.000006220 0.000001053 0.000000439 0.000003372 0.000005733 -0.000010095 -0.000016458 -0.000004612 -0.000005096 -0.000023738 -0.000004109 -0.000001276 0.000014134 0.000009107 0.000018349 0.000001794 0.000003553 0.000012332 0.000012557 -0.000001212 -0.000004531 0.000012606 0.000006272 0.000004402 -0.000001341 -0.000006395 -0.000001949 0.000000531 0.000005851 0.000001766 0.000001549 -0.000012933 0.000000879 0.000000845 -0.000000214 -0.000003200 0.000003430 -0.000001172 -0.000005023 -0.000018515 -0.000011164 -0.000009864 0.000001941 0.000020888 -0.000000859 0.000007652 -0.000004952 -0.000000646 0.000000320 0.000002743 -0.000000764 -0.000001564 -0.000002268 -0.000000345 -0.000002117 0.000001162 0.000001806 0.000001297 -0.000001169 -0.000001044 0.000000986 -0.000001083 -0.000001996 0.000001528 0.000004717 0.000002527 0.000002215 -0.000001705 -0.000000489 0.000002193 -0.000001786 0.000001022 -0.000002647 0.000002438 0.000001099 0.000000198 0.000000447 -0.000000117 -0.000005225 0.000003692 0.000002020 0.000007898 0.000004698 -0.000000739 -0.000001493 0.000002829 0.000010356 -0.000003453 0.000000100 0.000001340 -0.000003974 0.000002488 -0.000001287 -0.000004437 0.000000687 0.000001142 -0.000002147 0.000001831 -0.000000711 0.000003140 0.000000657 -0.000001119 0.000001496 -0.000000445 -0.000001012 0.000004783 0.000001393 258.16479999999984 AuxInfo=1/0/N:20,17,18,16,19,12,13,15,10,11,6,8,9,14,7,5,4,2,3,1/E:(2,3)(9,10)(12,13)(18,19)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OOOO1NC3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s4s5s13;s5;s1;s2;s3;s15;s19;s10;s11;s12;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000202381 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:20,17,18,16,19,12,13,15,10,11,6,8,9,14,7,5,4,2,3,1/E:(2,3)(9,10)(12,13)(18,19)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OOOO1NC3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s4s5s13;s5;s1;s2;s3;s15;s19;s10;s11;s12;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30613.inp" -scrdir="/scratch/" chk=000202381-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 000202381 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000092 0.000026 0.078671 0.027616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.761728e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.2585567188 238 556 238 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 39 39 39 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 0 0 258.16479999999984 AuxInfo=1/0/N:20,17,18,16,19,12,13,15,10,11,6,8,9,14,7,5,4,2,3,1/E:(2,3)(9,10)(12,13)(18,19)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OOOO1NC3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s4s5s13;s5;s1;s2;s3;s15;s19;s10;s11;s12;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900289 0.000000 2.887949 4.959411 0.000000 8.615323 7.389017 7.698234 0.000000 9.069950 8.562416 7.419511 2.332641 0.000000 4.271631 3.720220 3.729589 4.356074 4.971061 0.000000 1.413812 2.488535 2.473565 7.205839 7.693568 2.858813 0.000000 2.456571 1.404603 3.759422 6.524834 7.426868 2.471148 1.423645 0.000000 2.476190 3.767557 1.414670 6.671094 6.761273 2.453804 1.428336 2.455518 0.000000 3.742670 2.399998 4.226984 5.124216 6.166641 1.420428 2.451808 1.412107 2.813050 0.000000 3.758737 4.239804 2.416360 5.323637 5.365614 1.423594 2.464328 2.838512 1.404035 2.444540 0.000000 5.738768 4.876435 4.959286 2.890472 3.689258 1.469035 4.326636 3.793267 3.818919 2.481508 2.543463 0.000000 6.691501 6.176514 5.354019 2.439098 2.427447 2.543796 5.297872 5.004585 4.481945 3.781730 3.081463 1.366210 0.000000 8.120286 7.324109 6.836757 1.274312 1.394566 3.885510 6.714861 6.272586 5.964711 4.945732 4.567535 2.479616 1.490170 0.000000 10.505281 9.835131 8.891057 2.857599 1.472880 6.343482 9.117808 8.767522 8.223633 7.455414 6.824219 4.981145 3.821857 2.511857 0.000000 1.486101 3.838931 3.146167 9.283804 9.589406 5.024612 2.428759 3.463494 3.118138 4.634425 4.382029 6.443231 7.290955 8.723292 11.028963 0.000000 2.972349 1.480308 5.428827 8.556998 9.698327 4.826936 3.085771 2.464775 4.440875 3.592272 5.151987 6.033523 7.304578 8.479604 10.983890 4.100477 0.000000 3.070635 5.444123 1.482293 8.705548 8.429273 4.731900 3.090152 4.407462 2.444282 5.065195 3.510760 5.980926 6.399213 7.862260 9.886251 3.572436 5.523061 0.000000 11.314982 10.797226 9.522687 4.000486 2.476169 7.247057 9.945695 9.681298 8.967480 8.408271 7.593920 5.955666 4.752484 3.600158 1.515574 11.918688 11.835945 10.364180 0.000000 12.430714 12.054782 10.468613 5.278732 3.584947 8.445770 11.085004 10.902454 10.031259 9.657391 8.679894 7.194578 5.932294 4.839095 2.541673 12.963902 13.103249 11.305342 1.356691 0.000000 4.607253 2.575964 5.321881 4.866000 6.295026 2.191092 3.431125 2.154019 3.907828 1.094993 3.445908 2.698692 4.064362 4.966032 7.453240 5.495930 3.787829 6.128219 8.462350 9.755012 0.000000 4.617863 5.333446 2.593724 5.256507 4.829827 2.205975 3.437857 3.931596 2.144248 3.452012 1.093826 2.819330 2.839022 4.292354 6.301702 5.102165 6.215426 3.682107 6.969097 7.962335 4.376193 0.000000 6.280363 4.894635 5.894124 2.496254 3.986499 2.196718 4.895556 4.064602 4.650345 2.653559 3.499703 1.099863 2.091987 2.612990 5.065883 7.038803 6.077816 6.871417 6.113503 7.406858 2.400942 3.900121 0.000000 6.593623 6.561858 4.818302 3.388088 2.602472 2.846278 5.265848 5.269554 4.207259 4.239083 2.840987 2.155501 1.098632 2.228080 4.075100 7.098360 7.627552 5.864587 4.833191 5.873257 4.749211 2.228582 3.091868 0.000000 8.874727 8.701355 6.952578 3.238949 1.021555 5.004959 7.546634 7.471321 6.472459 6.319781 5.121507 3.923481 2.560244 2.095927 2.152454 9.327555 9.801041 7.943828 2.774261 3.659532 6.616222 4.410341 4.463295 2.282980 0.000000 10.627281 9.654967 9.282779 2.324582 2.062618 6.374122 9.218974 8.701414 8.469066 7.330229 7.067806 4.930642 3.987671 2.513083 1.107003 11.217093 10.810238 10.278231 2.174405 3.256831 7.167201 6.701320 4.772637 4.507668 2.986347 0.000000 11.003517 10.393832 9.330622 3.543406 2.131158 6.912967 9.637692 9.325930 8.720504 8.036391 7.340169 5.587551 4.418300 3.196518 1.107944 11.397277 11.614265 10.417024 2.163183 2.664005 8.050499 6.781403 5.696423 4.584053 2.583777 1.789478 0.000000 2.138282 4.610549 2.483439 9.152258 9.193032 4.979611 2.709027 3.940207 2.855006 4.903706 4.085748 6.342227 7.007247 8.460679 10.645085 1.104460 5.000245 3.080193 11.491123 12.462728 5.867435 4.602521 7.074041 6.662137 8.828748 10.936007 10.965550 0.000000 2.132075 3.581951 3.828067 9.069884 9.525381 4.987438 2.723432 3.385415 3.527187 4.474370 4.579318 6.327395 7.238425 8.601495 10.923988 1.105170 4.104401 4.512635 11.927548 12.988138 5.208310 5.363478 6.816808 7.154361 9.340850 11.050180 11.233167 1.813331 0.000000 2.071391 4.459870 3.927099 10.347496 10.660762 6.055309 3.325667 4.313896 4.072930 5.584362 5.398620 7.493172 8.355880 9.795733 12.106027 1.100609 4.403160 4.016395 12.967288 14.009178 6.400639 6.096748 8.066767 8.148213 10.382541 12.295743 12.485823 1.812638 1.808747 0.000000 2.267262 2.139171 4.963793 9.184591 10.112325 5.162951 2.856696 2.771892 4.219239 4.101727 5.189938 6.501821 7.691497 8.971655 11.460646 3.356977 1.102122 4.903052 12.280996 13.506828 4.530166 6.201776 6.709036 7.867471 10.108694 11.382340 12.064162 4.297142 3.556849 3.481423 0.000000 3.514832 2.130006 5.614929 8.347641 9.509547 4.813866 3.427384 2.775260 4.605756 3.657485 5.187494 5.927344 7.170937 8.296033 10.763869 4.839123 1.107048 5.558068 11.509563 12.793635 3.799275 6.205934 5.941755 7.519495 9.634077 10.568380 11.479985 5.628030 4.989255 5.164907 1.811704 0.000000 3.858570 2.058732 6.450953 9.180077 10.485504 5.684832 4.072620 3.337731 5.458747 4.354135 6.129858 6.802414 8.119483 9.216833 11.722779 4.781634 1.100463 6.569633 12.629371 13.916163 4.335641 7.210237 6.714608 8.521800 10.653319 11.475470 12.335010 5.770344 4.623289 4.965062 1.813697 1.806173 0.000000 3.872156 6.437789 2.066166 9.488144 8.997013 5.643702 4.051012 5.418911 3.333739 6.070633 4.328028 6.832723 7.113150 8.560519 10.443213 4.042530 6.503689 1.100553 10.869313 11.718430 7.149463 4.304763 7.779244 6.455155 8.413086 10.924491 10.913836 3.355012 5.020707 4.341143 5.798552 6.590781 7.519283 0.000000 3.730658 5.703414 2.131411 8.366905 8.058141 4.651948 3.496425 4.616078 2.753422 5.084484 3.503817 5.772641 6.118708 7.524326 9.481804 4.500760 5.734717 1.106536 9.833265 10.782325 6.100983 3.575202 6.655229 5.589826 7.581607 9.869493 10.099884 4.102767 5.389983 4.974552 5.245617 5.556149 6.819459 1.806824 0.000000 2.382003 4.936438 2.141967 9.206585 9.168611 5.028740 2.827170 4.131188 2.730943 5.051444 4.000167 6.391801 7.002623 8.473566 10.628546 3.027749 4.789218 1.104349 11.165390 12.167526 6.060538 4.419145 7.172184 6.600788 8.765958 10.935422 11.182995 2.838077 4.050687 3.277660 4.041131 4.879158 5.790028 1.812813 1.811051 0.000000 11.075356 10.527744 9.352201 4.003146 2.791172 7.058067 9.713212 9.429090 8.769262 8.174073 7.422893 5.809270 4.700842 3.653530 2.222279 11.799405 11.467327 10.070309 1.099837 2.133133 8.219231 6.842718 5.947747 4.822975 3.098196 2.597625 3.122100 11.417802 11.872990 12.820638 11.927797 11.048621 12.273595 10.619739 9.445527 10.841954 0.000000 13.088418 12.786984 11.056586 6.140812 4.483459 9.182423 11.761279 11.619113 10.678399 10.400988 9.357093 7.975356 6.723932 5.700125 3.540909 13.673066 13.764914 11.788822 2.145292 1.095476 10.520964 8.607282 8.209348 6.611248 4.478787 4.179200 3.757119 13.156590 13.762647 14.695628 14.152148 13.391987 14.603613 12.171315 11.193226 12.672257 2.485129 0.000000 12.817436 12.470406 10.820116 5.658379 3.908566 8.849398 11.480637 11.316571 10.413122 10.074240 9.064272 7.597607 6.313329 5.213080 2.804289 13.240799 13.592232 11.750244 2.145392 1.097701 10.177327 8.327461 7.818161 6.224459 3.943846 3.558397 2.464620 12.703682 13.208012 14.300190 13.980254 13.360462 14.388732 12.121010 11.311290 12.628022 3.118697 1.867825 0.000000 C15H19NO4 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 0 0 258.16479999999984 AuxInfo=1/0/N:20,17,18,16,19,12,13,15,10,11,6,8,9,14,7,5,4,2,3,1/E:(2,3)(9,10)(12,13)(18,19)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OOOO1NC3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s4s5s13;s5;s1;s2;s3;s15;s19;s10;s11;s12;s13;s5;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7008437 0.1088798 0.0975128 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= 12561 NPrTT= 64023 LenC2= 9952 LenP2D= 31103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.048214484191 -936.953632601005 0.094581883186 -937.217149929518 -0.263517328513 -937.301497329282 -0.084347399764 -937.362127475304 -0.060630146022 -937.368998603783 -0.006871128479 -937.369838226321 -0.000839622538 -937.370040198623 -0.000201972302 -937.370052284275 -0.000012085652 -937.370051164973 0.000001119301 -937.370052047770 -0.000000882797 -937.370051522715 0.000000525055 -937.370053214683 -0.000001691968 -937.370053373059 -0.000000158377 -937.370053378066 -0.000000005007 -937.370053378246 -0.000000000181 -937.370053378284 -0.000000000038 -937.370053378285 0.000000000000 -937.370053378 18 9.328542772160e+02 -5.073206572294e+03 1.760723684981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 8.87D+02 1.81D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.32D+02 2.99D+00. 117 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.01D-01 6.45D-02. 117 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 2.25D-04 1.48D-03. 75 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.14D-08 1.61D-05. 7 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.75D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.12D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 552 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.269 -18.898 189.071 5.374 -2.264 109.770 585.243 -50.698 382.830 20.031 -12.435 170.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3260S Tue Nov 7 21:50:43 2017 -18.79324 -18.78786 -18.78370 -18.72205 -14.02430 -9.99512 -9.96987 -9.96982 -9.96894 -9.94824 -9.94562 -9.93841 -9.93399 -9.92703 -9.91683 -9.91259 -9.91124 -9.91078 -9.90955 -9.90073 -0.97616 -0.95825 -0.94786 -0.93464 -0.83845 -0.78730 -0.73030 -0.71310 -0.69324 -0.68060 -0.64978 -0.63329 -0.62274 -0.61675 -0.57292 -0.54798 -0.53420 -0.51613 -0.50306 -0.47767 -0.47354 -0.45683 -0.45113 -0.43431 -0.42738 -0.42190 -0.40943 -0.40475 -0.40007 -0.39955 -0.39667 -0.38851 -0.38759 -0.37887 -0.35926 -0.35625 -0.35298 -0.34091 -0.33897 -0.33177 -0.31954 -0.31431 -0.30972 -0.30351 -0.29872 -0.26545 -0.25578 -0.24182 -0.23016 -0.22805 -0.21086 -0.20472 -0.19742 -0.19520 -0.08980 -0.03944 -0.03427 -0.01548 0.01713 0.04592 0.04713 0.05525 0.05947 0.08500 0.09853 0.10716 0.10973 0.11309 0.11589 0.11901 0.12415 0.12871 0.13607 0.14325 0.14666 0.15346 0.15669 0.16573 0.16715 0.16822 0.17518 0.17872 0.18089 0.18902 0.19608 0.19896 0.21029 0.21676 0.22072 0.22504 0.22990 0.23283 0.23669 0.25151 0.25904 0.26560 0.26903 0.27604 0.28129 0.28319 0.28847 0.29134 0.29610 0.30375 0.30887 0.31081 0.31672 0.32452 0.33455 0.33808 0.34578 0.34966 0.35160 0.35879 0.36203 0.37338 0.38194 0.39138 0.39803 0.40442 0.40776 0.42276 0.43057 0.43291 0.43667 0.44641 0.46436 0.46955 0.48407 0.49228 0.50652 0.51843 0.52692 0.53642 0.54300 0.55380 0.56515 0.57478 0.58630 0.60057 0.61300 0.62196 0.63700 0.68813 0.69711 0.73135 0.74399 0.75461 0.77670 0.78242 0.78943 0.79890 0.81640 0.83400 0.83783 0.85386 0.86591 0.87450 0.88802 0.89654 0.90528 0.92070 0.92648 0.93951 0.94503 0.96175 0.96653 0.99082 1.00838 1.03873 1.04727 1.05237 1.07180 1.07655 1.08229 1.10409 1.11479 1.12209 1.12818 1.13463 1.14083 1.16451 1.16696 1.16947 1.17786 1.18897 1.20430 1.21823 1.27257 1.31177 1.32920 1.39664 1.41574 1.45276 1.69814 1.70697 1.74298 1.76905 22.26590 22.38847 22.45348 22.50951 22.52117 22.52441 22.52858 22.57488 22.58865 22.62815 22.65566 22.67734 22.71911 22.74733 22.79080 31.49302 41.53538 41.55231 41.56704 41.57047 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 38 39 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.308818 -0.286884 -0.305930 -0.287374 -0.387446 0.612503 0.033212 0.238339 0.278077 -0.581726 -0.565079 -0.265285 -0.383542 0.244842 -0.421292 -0.523548 -0.523338 -0.527918 -0.045790 -0.571066 0.264369 0.248197 0.275612 0.207146 0.293111 0.261482 0.219601 0.255489 0.235039 0.228476 0.260861 0.215910 0.231202 0.230611 0.222889 0.253596 0.238819 0.219151 0.216499 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C C C C C C C C -0.308818 -0.286884 -0.305930 -0.287374 -0.094335 0.612503 0.033212 0.238339 0.278077 -0.317357 -0.316883 0.010327 -0.176396 0.244842 0.059792 0.195455 0.184636 0.179179 0.193029 -0.135416 0.00000 1.03508230e+00 1.79605073e+00 3.56508509e-01 3.63269123e+02 -1.88977471e+01 1.89070919e+02 5.37423400e+00 -2.26386794e+00 1.09770325e+02 -3.4350 -0.0006 -0.0004 -0.0003 4.5133 10.2132 16.9996 33.9501 43.5199 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9153 33.8861 43.4933 53.3232 65.0036 73.0434 82.1172 87.9894 96.6155 104.8558 146.7646 156.0374 163.7483 166.2562 173.9747 185.6875 199.2178 228.3296 240.9453 272.7522 279.9334 293.2854 327.4027 351.8766 367.3911 395.2809 429.0252 467.9242 508.0613 515.5743 559.7975 569.2144 601.2608 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4.0111 1.8857 5.4767 5.1585 4.4487 3.5503 3.0987 2.3498 1.8064 1.9982 1.7594 3.3277 2.7931 9.3626 1.3485 1.4903 1.6284 2.0858 1.7213 6.2069 3.8871 1.2385 1.2411 1.2699 2.8845 1.9414 1.3553 1.4587 1.4481 1.6869 2.0358 1.4443 1.2214 1.8569 1.2457 1.9771 1.6669 1.7748 4.8978 2.1662 1.2743 1.2001 1.2695 1.5342 1.1469 1.0665 1.0725 1.2743 2.0125 1.1059 1.6086 1.0545 1.0576 7.2296 6.8092 6.6683 5.5691 4.6297 1.0311 1.0335 1.0601 1.0295 1.1002 1.1038 1.1003 1.1041 1.0602 1.0934 1.0946 1.0870 1.1029 1.1036 1.1043 1.0920 1.0915 1.1141 1.0776 0.0008 0.0029 0.0041 0.0078 0.0070 0.0084 0.0135 0.0142 0.0155 0.0194 0.0178 0.0424 0.0203 0.0184 0.0415 0.0725 0.0787 0.1232 0.1407 0.2363 0.2426 0.2042 0.2624 0.1972 0.4075 0.2928 0.6246 0.4245 0.5730 0.7065 0.2596 0.6630 0.9623 0.6795 0.9769 0.4830 1.5813 1.5259 1.4981 1.2429 1.3647 1.0457 0.8290 0.9353 0.8410 1.6363 1.4228 4.8661 0.7200 0.8757 0.9820 1.2599 1.0475 3.9250 2.6005 0.8983 0.9041 0.9261 2.1379 1.4903 1.0559 1.1479 1.1448 1.4031 1.7059 1.2617 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