Gaussian 09 GINC-KIMIK2034 CBGUSER 000152890 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.26859999999976 0 1 AuxInfo=1/0/N:25,23,24,17,18,19,20,16,10,11,12,13,8,9,14,15,21,22,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:39SOOO1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s6;s7;s2;s3;s12s13;s8;s9;s14s17;s15s18;s4s6s14;s5s7s15;s12;s13;s23s24;s10;s10;s11;s11;s16;s17;s18;s19;s20;s6;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29776.inp" -scrdir="/scratch/" chk=000152890.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152890 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 32 16 16 16 16 14 14 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 0 0 0 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 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 R40 R41 R42 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 23 23 24 24 25 10 11 8 14 9 15 21 22 12 21 35 13 22 36 10 17 11 18 26 27 28 29 16 23 16 24 19 21 20 22 30 19 31 20 32 33 34 25 37 25 38 39 1.8353 1.8293 1.3717 1.3691 1.3544 1.3629 1.2369 1.2255 1.4129 1.3934 1.0184 1.4071 1.3882 1.0192 1.4894 1.3792 1.4847 1.3797 1.0945 1.0936 1.0947 1.0952 1.3898 1.4016 1.4063 1.3918 1.3833 1.4478 1.3779 1.4454 1.0844 1.4123 1.0808 1.4248 1.0807 1.0811 1.0806 1.3982 1.0881 1.3945 1.0839 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 10 8 9 12 12 21 13 13 22 2 2 10 3 3 11 1 1 1 8 8 26 1 1 1 9 9 28 6 6 16 7 7 16 2 2 19 3 3 20 12 12 13 8 8 19 9 9 20 14 14 17 15 15 18 4 4 6 5 5 7 12 12 25 13 13 25 23 23 24 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 14 15 21 35 35 22 36 36 10 17 17 11 18 18 8 26 27 26 27 27 9 28 29 28 29 29 16 23 23 16 24 24 19 21 21 20 22 22 13 30 30 19 31 31 20 32 32 17 33 33 18 34 34 6 14 14 7 15 15 25 37 37 25 38 38 24 39 39 100.6211 107.5589 108.6202 133.6286 113.4126 112.9322 128.657 114.1688 116.1555 116.7173 109.5576 133.7157 116.2078 109.2075 134.5528 111.5901 108.386 109.6792 109.4735 109.4996 108.1404 113.0881 109.5849 107.0237 110.5384 109.1416 107.2374 124.7661 117.1919 118.034 115.1137 124.6403 119.8895 109.0595 121.9982 128.6979 109.2123 116.1544 134.5359 121.1525 120.8393 117.9917 106.5134 126.4287 127.052 106.6104 126.2351 127.1386 107.1049 125.9321 126.9627 106.3409 126.4778 127.1801 117.2527 119.4307 123.2903 126.593 123.3152 110.0643 120.8439 120.5818 118.5586 119.1925 122.3475 118.4404 120.4106 119.7134 119.8317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 11 10 10 10 14 14 8 8 15 15 9 9 21 21 35 35 12 12 35 35 22 22 36 36 13 13 36 36 2 2 2 17 17 17 2 2 10 10 3 3 3 18 18 18 3 3 11 11 6 6 23 23 6 6 16 16 7 7 24 24 7 7 16 16 2 2 21 21 2 2 19 19 3 3 22 22 3 3 20 20 8 8 31 31 9 9 32 32 12 12 37 37 13 13 38 38 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 10 10 10 11 11 11 8 8 14 14 9 9 15 15 12 12 12 12 21 21 21 21 13 13 13 13 22 22 22 22 10 10 10 10 10 10 17 17 17 17 11 11 11 11 11 11 18 18 18 18 16 16 16 16 23 23 23 23 16 16 16 16 24 24 24 24 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 8 26 27 9 28 29 10 17 19 21 11 18 20 22 16 23 16 23 4 14 4 14 16 24 16 24 5 15 5 15 1 26 27 1 26 27 19 31 19 31 1 28 29 1 28 29 20 32 20 32 13 30 13 30 25 37 25 37 12 30 12 30 25 38 25 38 17 33 17 33 4 6 4 6 18 34 18 34 5 7 5 7 14 33 14 33 15 34 15 34 24 39 24 39 23 39 23 39 -164.6721 74.7077 -43.1528 86.9265 -36.8856 -152.8541 -176.4219 4.5362 -4.4611 -179.2413 -178.1312 0.1174 0.4923 177.4302 -11.427 169.6253 166.5188 -12.4289 165.1656 -16.7145 -12.7876 165.3323 169.8264 -3.2813 1.949 -171.1587 26.9387 -151.1931 -165.3861 16.482 140.5329 -99.4852 18.9096 -40.7163 79.2657 -162.3395 -2.8372 177.9974 178.3468 -0.8185 -38.6738 84.6131 -157.6764 143.6474 -93.0657 24.6448 -0.653 -179.2793 177.1417 -1.4845 172.9666 -5.5268 -8.0939 173.4127 -177.1428 1.3932 3.8365 -177.6274 -166.2951 12.24 7.1661 -174.2989 171.0585 -7.3026 -1.7418 179.8971 2.7128 -177.4723 177.0395 -3.1456 148.8876 -29.1933 -24.7869 157.1322 -0.8788 178.7566 -177.0217 2.6137 -159.5221 18.6831 16.4198 -165.375 0.0735 -179.7389 179.2321 -0.5804 0.9297 -178.7023 179.5398 -0.0923 1.3885 178.9651 -177.1766 0.4 -2.4378 179.9886 175.9877 -1.586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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= 16653 NPrTT= 85644 LenC2= 14326 LenP2D= 44743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.23D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00190 0.01023 0.01311 0.01393 0.01534 0.01608 0.01687 0.01758 0.01788 0.01844 0.01956 0.01984 0.01998 0.02028 0.02063 0.02084 0.02095 0.02105 0.02118 0.02137 0.02142 0.02165 0.02185 0.02251 0.02307 0.02661 0.03321 0.03945 0.04327 0.04603 0.04910 0.05712 0.06644 0.06993 0.07813 0.11237 0.11775 0.12207 0.13047 0.14935 0.15217 0.15733 0.15891 0.15987 0.15994 0.15997 0.16002 0.16010 0.16034 0.16112 0.18171 0.21596 0.22019 0.22154 0.22786 0.22934 0.23137 0.23329 0.23406 0.23700 0.23836 0.24479 0.24635 0.24711 0.24854 0.24994 0.25233 0.25413 0.28859 0.31729 0.33747 0.34190 0.34272 0.34335 0.34404 0.34635 0.35068 0.35203 0.35571 0.35868 0.35902 0.35920 0.35988 0.36195 0.37699 0.38269 0.39798 0.40662 0.41422 0.42328 0.43461 0.43594 0.44012 0.44430 0.44554 0.44722 0.45104 0.45464 0.45833 0.46677 0.46892 0.47347 0.47951 0.49124 0.50449 0.51175 0.51635 0.53735 0.86532 0.91158 RFO step: Lambda=-1.72642302D-07. 1 2 0.00104030 0.00000085 0.00000090 0.00000075 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 R40 R41 R42 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 A64 A65 A66 A67 A68 A69 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.65983 3.61098 2.67097 2.68032 2.65134 2.68808 2.41612 2.39474 2.69499 2.65067 1.94050 2.67401 2.63831 1.93736 2.80976 2.63171 2.82669 2.62953 2.08179 2.07990 2.08989 2.08151 2.65406 2.69076 2.67810 2.67718 2.63676 2.80407 2.62078 2.81196 2.06032 2.71375 2.05629 2.73722 2.05656 2.05433 2.05531 2.66617 2.07179 2.67172 2.06337 2.06997 1.72570 1.87199 1.88212 2.38076 2.00292 1.89950 2.28349 1.98824 1.98941 2.03530 1.90214 2.34562 2.01700 1.89617 2.36873 1.94206 1.85483 1.87064 1.94007 1.92775 1.92608 1.99073 1.85143 1.85428 1.95092 1.92971 1.88035 2.14176 2.06451 2.07647 1.99473 2.17933 2.10773 1.89389 2.19927 2.18871 1.89415 1.99701 2.39109 2.10568 2.09914 2.07715 1.87564 2.19233 2.21519 1.87937 2.19903 2.20478 1.88111 2.16617 2.23584 1.87273 2.18931 2.22083 2.04674 2.03526 2.20069 2.19895 2.16159 1.92261 2.08753 2.09675 2.09880 2.05568 2.09828 2.12914 2.12704 2.07810 2.07768 -2.95108 1.21779 -0.84179 1.56142 -0.59364 -2.59149 -3.12386 0.00340 -0.00348 -3.09216 -3.10720 -0.01130 0.01998 -3.08306 -0.41952 2.75448 2.71922 -0.38996 3.03585 -0.14072 -0.10301 3.00361 2.99388 -0.09105 0.09361 -2.99132 0.32510 -2.80791 -3.05794 0.09223 1.84215 -2.37739 -0.23326 -1.28048 0.78316 2.92729 -0.00203 -3.13602 3.12164 -0.01236 -0.68685 1.41336 -2.77511 2.51677 -1.66620 0.42851 -0.00121 -3.14127 3.08133 -0.05873 3.06604 -0.02198 -0.10817 3.08699 3.13869 -0.01835 0.02827 -3.12877 -2.96669 0.12200 0.12079 -3.07370 3.03157 -0.09625 -0.04991 3.10545 0.00225 -3.12835 3.09133 -0.03926 3.03725 -0.06957 -0.04278 3.13358 -0.02047 -3.13650 3.06963 -0.04639 -2.78242 0.35081 0.41279 -2.73717 -0.00014 3.12988 3.13372 -0.01944 0.01355 3.12897 -3.12958 -0.01415 0.04154 -3.12925 -3.08459 0.02781 -0.03053 3.14025 3.09703 -0.01537 0.00003 -0.00001 0.00005 -0.00010 -0.00012 0.00007 0.00004 0.00002 0.00001 0.00003 0.00001 0.00003 0.00007 0.00000 -0.00001 0.00003 0.00004 0.00007 0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00001 -0.00002 -0.00003 0.00006 -0.00003 -0.00005 0.00007 -0.00002 -0.00001 0.00008 -0.00006 0.00002 0.00010 -0.00012 -0.00001 0.00006 -0.00005 -0.00004 -0.00002 0.00006 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00005 -0.00038 -0.00044 -0.00042 -0.00040 -0.00045 -0.00041 0.00008 0.00039 -0.00004 -0.00016 0.00040 0.00041 -0.00081 -0.00078 -0.00116 -0.00104 -0.00053 -0.00041 0.00043 0.00070 -0.00016 0.00011 -0.00095 -0.00127 -0.00014 -0.00047 0.00080 0.00093 0.00001 0.00014 -0.00037 -0.00032 -0.00026 -0.00078 -0.00073 -0.00067 -0.00058 -0.00001 -0.00020 0.00038 0.00132 0.00147 0.00127 0.00130 0.00145 0.00125 0.00012 -0.00007 0.00015 -0.00004 0.00026 0.00011 0.00014 -0.00001 -0.00016 -0.00015 -0.00004 -0.00004 -0.00042 -0.00027 -0.00011 0.00003 0.00032 0.00029 -0.00002 -0.00006 -0.00031 -0.00021 -0.00019 -0.00009 0.00067 0.00040 0.00053 0.00026 0.00088 0.00046 0.00083 0.00041 -0.00006 -0.00020 -0.00001 -0.00014 0.00055 0.00045 -0.00003 -0.00014 -0.00062 -0.00019 -0.00043 0.00000 -0.00009 0.00004 -0.00009 0.00003 0.00012 -0.00001 0.00015 0.00003 0.00016 -0.00012 0.00013 -0.00023 -0.00032 0.00020 0.00005 -0.00001 0.00005 0.00001 0.00000 0.00008 0.00016 -0.00001 -0.00002 0.00009 0.00022 0.00013 0.00002 0.00001 0.00006 0.00001 0.00008 0.00001 0.00005 0.00003 0.00010 0.00003 0.00007 -0.00001 0.00006 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00003 0.00004 0.00001 0.00000 0.00000 0.00007 0.00001 -0.00001 -0.00004 0.00005 -0.00043 0.00016 0.00008 -0.00031 -0.00011 0.00043 0.00008 0.00011 -0.00021 -0.00015 -0.00011 0.00013 0.00017 -0.00013 0.00010 0.00015 0.00009 0.00000 -0.00020 0.00002 -0.00005 -0.00001 -0.00007 0.00007 0.00017 -0.00015 0.00000 0.00004 -0.00005 0.00000 -0.00007 -0.00011 0.00020 -0.00007 -0.00002 0.00010 0.00004 0.00008 -0.00012 -0.00007 0.00015 -0.00008 -0.00004 0.00017 -0.00014 0.00003 0.00018 -0.00020 0.00008 0.00012 -0.00019 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00005 0.00006 -0.00012 -0.00004 0.00002 0.00002 -0.00039 -0.00043 -0.00056 -0.00044 -0.00035 -0.00033 -0.00021 0.00014 0.00005 0.00038 0.00043 0.00004 -0.00063 -0.00115 -0.00126 -0.00106 -0.00034 -0.00015 0.00040 0.00080 -0.00047 -0.00007 -0.00139 -0.00162 -0.00035 -0.00058 0.00129 0.00166 0.00026 0.00062 0.00056 0.00043 0.00058 0.00010 -0.00002 0.00012 -0.00027 -0.00003 0.00016 0.00040 0.00147 0.00154 0.00136 0.00198 0.00206 0.00187 0.00054 0.00003 0.00006 -0.00046 0.00025 0.00012 0.00006 -0.00008 -0.00022 -0.00010 -0.00003 0.00009 -0.00022 -0.00009 0.00000 0.00013 0.00017 0.00009 -0.00008 -0.00016 -0.00022 -0.00032 -0.00054 -0.00065 -0.00014 -0.00055 0.00023 -0.00017 0.00095 0.00033 0.00163 0.00100 0.00042 0.00006 -0.00029 -0.00064 0.00030 0.00041 0.00005 0.00017 -0.00093 -0.00028 -0.00041 0.00024 -0.00005 0.00011 -0.00017 -0.00002 0.00010 -0.00005 0.00018 0.00003 3.65999 3.61085 2.67110 2.68009 2.65102 2.68828 2.41617 2.39472 2.69504 2.65068 1.94051 2.67410 2.63847 1.93734 2.80974 2.63180 2.82691 2.62966 2.08181 2.07991 2.08995 2.08151 2.65414 2.69076 2.67815 2.67720 2.63686 2.80409 2.62085 2.81195 2.06038 2.71372 2.05631 2.73718 2.05656 2.05434 2.05533 2.66620 2.07182 2.67176 2.06338 2.06997 1.72570 1.87206 1.88213 2.38075 2.00288 1.89956 2.28306 1.98840 1.98949 2.03499 1.90203 2.34605 2.01708 1.89628 2.36853 1.94192 1.85472 1.87077 1.94024 1.92762 1.92618 1.99088 1.85151 1.85428 1.95072 1.92972 1.88030 2.14175 2.06444 2.07655 1.99489 2.17917 2.10773 1.89392 2.19922 2.18871 1.89408 1.99690 2.39129 2.10561 2.09911 2.07725 1.87568 2.19241 2.21507 1.87930 2.19918 2.20470 1.88108 2.16634 2.23571 1.87276 2.18949 2.22062 2.04682 2.03538 2.20051 2.19893 2.16159 1.92262 2.08752 2.09678 2.09878 2.05573 2.09834 2.12902 2.12700 2.07812 2.07771 -2.95147 1.21735 -0.84234 1.56098 -0.59398 -2.59182 -3.12408 0.00354 -0.00343 -3.09178 -3.10678 -0.01127 0.01935 -3.08421 -0.42078 2.75341 2.71888 -0.39011 3.03625 -0.13991 -0.10348 3.00354 2.99249 -0.09267 0.09326 -2.99190 0.32639 -2.80625 -3.05769 0.09286 1.84271 -2.37696 -0.23269 -1.28038 0.78314 2.92741 -0.00230 -3.13605 3.12180 -0.01195 -0.68538 1.41490 -2.77375 2.51875 -1.66415 0.43039 -0.00067 -3.14125 3.08139 -0.05919 3.06629 -0.02186 -0.10812 3.08691 3.13848 -0.01845 0.02824 -3.12869 -2.96691 0.12191 0.12079 -3.07357 3.03174 -0.09616 -0.05000 3.10529 0.00204 -3.12867 3.09079 -0.03991 3.03710 -0.07012 -0.04255 3.13342 -0.01952 -3.13617 3.07127 -0.04539 -2.78200 0.35087 0.41250 -2.73781 0.00015 3.13029 3.13377 -0.01927 0.01262 3.12869 -3.12999 -0.01392 0.04149 -3.12914 -3.08475 0.02779 -0.03043 3.14020 3.09721 -0.01534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000020 0.006659 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.169144e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 23 23 24 24 25 10 11 8 14 9 15 21 22 12 21 35 13 22 36 10 17 11 18 26 27 28 29 16 23 16 24 19 21 20 22 30 19 31 20 32 33 34 25 37 25 38 39 1.9367 1.9108 1.4134 1.4184 1.403 1.4225 1.2786 1.2672 1.4261 1.4027 1.0269 1.415 1.3961 1.0252 1.4869 1.3926 1.4958 1.3915 1.1016 1.1006 1.1059 1.1015 1.4045 1.4239 1.4172 1.4167 1.3953 1.4838 1.3869 1.488 1.0903 1.4361 1.0881 1.4485 1.0883 1.0871 1.0876 1.4109 1.0963 1.4138 1.0919 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A64 A65 A66 A67 A68 A69 10 8 9 12 12 21 13 13 22 2 2 10 3 3 11 1 1 1 8 8 26 1 1 1 9 9 28 6 6 16 7 7 16 2 2 19 3 3 20 12 12 13 8 8 19 9 9 20 14 14 17 15 15 18 4 4 6 5 5 7 12 12 25 13 13 25 23 23 24 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 14 15 21 35 35 22 36 36 10 17 17 11 18 18 8 26 27 26 27 27 9 28 29 28 29 29 16 23 23 16 24 24 19 21 21 20 22 22 13 30 30 19 31 31 20 32 32 17 33 33 18 34 34 6 14 14 7 15 15 25 37 37 25 38 38 24 39 39 98.8753 107.2573 107.8373 136.4077 114.7586 108.8335 130.8342 113.9178 113.9849 116.6142 108.9845 134.3943 115.5656 108.6428 135.7184 111.2721 106.2738 107.1796 111.1581 110.452 110.3562 114.0606 106.0789 106.2427 111.7795 110.564 107.7363 122.7137 118.2877 118.9732 114.2893 124.8664 120.7642 108.5116 126.0091 125.4038 108.5266 114.4203 136.9992 120.6464 120.2718 119.012 107.4663 125.6111 126.921 107.68 125.9953 126.3246 107.7799 124.1123 128.1043 107.2996 125.4382 127.2439 117.2694 116.612 126.0904 125.9907 123.8499 110.1575 119.6066 120.1348 120.2526 117.7818 120.2228 121.9906 121.8701 119.0666 119.0425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 10 10 10 14 14 8 8 15 15 9 9 21 21 35 35 12 12 35 35 22 22 36 36 13 13 36 36 2 2 2 17 17 17 2 2 10 10 3 3 3 18 18 18 3 3 11 11 6 6 23 23 6 6 16 16 7 7 24 24 7 7 16 16 2 2 21 21 2 2 19 19 3 3 22 22 3 3 20 20 8 8 31 31 9 9 32 32 12 12 37 37 13 13 38 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 10 10 10 11 11 11 8 8 14 14 9 9 15 15 12 12 12 12 21 21 21 21 13 13 13 13 22 22 22 22 10 10 10 10 10 10 17 17 17 17 11 11 11 11 11 11 18 18 18 18 16 16 16 16 23 23 23 23 16 16 16 16 24 24 24 24 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 8 26 27 9 28 29 10 17 19 21 11 18 20 22 16 23 16 23 4 14 4 14 16 24 16 24 5 15 5 15 1 26 27 1 26 27 19 31 19 31 1 28 29 1 28 29 20 32 20 32 13 30 13 30 25 37 25 37 12 30 12 30 25 38 25 38 17 33 17 33 4 6 4 6 18 34 18 34 5 7 5 7 14 33 14 33 15 34 15 34 24 39 24 39 23 39 23 -169.0844 69.7742 -48.2309 89.4627 -34.0128 -148.4813 -178.9842 0.195 -0.1993 -177.1678 -178.0296 -0.6476 1.1447 -176.6461 -24.0369 157.8199 155.8001 -22.3431 173.9416 -8.0625 -5.902 172.0939 171.5366 -5.2165 5.3633 -171.3898 18.6269 -160.8813 -175.2072 5.2846 105.5477 -136.2144 -13.3651 -73.366 44.872 167.7213 -0.1164 -179.6809 178.8565 -0.708 -39.3537 80.9796 -159.002 144.2003 -95.4664 24.552 -0.0694 -179.9817 176.5472 -3.3651 175.6712 -1.2595 -6.1978 176.8716 179.834 -1.0512 1.6197 -179.2655 -169.9789 6.99 6.9209 -176.1102 173.696 -5.5149 -2.8597 177.9294 0.129 -179.241 177.1204 -2.2496 174.0214 -3.9862 -2.4512 179.5412 -1.173 -179.7081 175.877 -2.6581 -159.421 20.0999 23.6511 -156.8281 -0.0083 179.3288 179.5489 -1.1139 0.7763 179.2771 -179.3118 -0.811 2.38 -179.2928 -176.7337 1.5934 -1.7493 179.9232 177.4467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.26859999999976 AuxInfo=1/0/N:25,23,24,17,18,19,20,16,10,11,12,13,8,9,14,15,21,22,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:39SOOO1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s6;s7;s2;s3;s12s13;s8;s9;s14s17;s15s18;s4s6s14;s5s7s15;s12;s13;s23s24;s10;s10;s11;s11;s16;s17;s18;s19;s20;s6;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.921490 0.000000 2.992756 4.519415 0.000000 7.159390 3.519165 7.785908 0.000000 6.374834 6.340984 3.505292 8.737967 0.000000 6.719517 2.996015 6.474578 2.247177 6.785843 0.000000 4.721168 4.133347 2.556818 6.578056 2.336022 4.836903 0.000000 2.756500 1.371687 4.175233 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74104 1.22736 0.97754 1.00822 1.07561 0.86042 1.78757 1.80843 1.80024 0.21268 0.20949 0.21087 0.56054 0.82653 0.72126 0.28192 0.84385 0.61344 1.13230 0.85930 0.95308 0.88601 1.06839 1.19077 1.19854 0.21595 0.32813 0.39771 1.13224 0.85937 0.94925 0.87140 1.22914 1.04133 1.21006 0.35304 0.17498 0.43234 1.13246 0.85923 0.96993 0.85705 1.06994 1.30744 1.02169 0.21801 0.43404 0.36689 1.13245 0.85923 0.97193 0.84590 1.28307 1.08540 1.03697 0.40740 0.21614 0.36692 1.15912 0.83110 0.82316 0.75085 0.99208 0.97721 1.16389 0.15405 0.12716 0.46463 1.15909 0.83109 0.82242 0.75124 0.97298 1.02061 1.14703 0.10839 0.21544 0.45542 1.17438 0.81402 0.77005 0.30625 0.87367 0.78850 0.88335 -0.12925 0.00493 0.12831 1.17438 0.81399 0.77529 0.25763 0.84020 0.85224 0.85858 -0.05050 -0.16973 0.17949 1.17416 0.81416 0.70828 0.86813 0.85027 0.96774 0.89881 0.08489 0.29025 0.17561 1.17416 0.81420 0.70692 0.88182 0.87925 0.90095 0.93749 0.19126 0.17462 0.22318 1.17433 0.81405 0.76723 0.26847 0.86484 0.89597 0.84026 -0.14360 -0.11985 0.08045 1.17435 0.81403 0.76841 0.27695 0.84948 0.92787 0.81842 -0.13404 -0.15617 0.12982 1.17430 0.81394 0.77344 0.29915 0.79135 0.95010 0.85268 -0.00630 0.04474 0.12811 1.17431 0.81385 0.77397 0.33119 0.92549 0.78078 0.88634 0.00026 -0.09180 0.20871 1.17420 0.81399 0.74308 0.54980 0.90932 0.91798 0.85196 0.15370 0.18347 0.24144 1.17428 0.81416 0.74906 0.51465 0.88441 0.93015 0.84971 0.05296 0.20592 0.18716 1.17430 0.81417 0.74908 0.52129 0.94178 0.89747 0.81774 0.16605 0.07237 0.24835 1.17433 0.81411 0.75554 0.51706 0.91769 0.87760 0.84745 0.12473 0.07860 0.22158 1.17432 0.81414 0.75419 0.51163 0.92971 0.92210 0.79155 0.10828 0.10846 0.22514 1.17440 0.81401 0.78929 0.20098 0.89889 0.87040 0.77618 0.09350 0.17257 0.16866 1.17436 0.81400 0.78720 0.18880 0.87420 0.90403 0.78190 0.17942 0.06877 0.15583 1.17428 0.81410 0.74515 0.55217 0.93185 0.89669 0.82531 0.21073 0.10452 0.23718 1.17427 0.81409 0.74833 0.53089 0.94956 0.90248 0.80959 0.12884 0.12947 0.21033 1.17439 0.81409 0.75633 0.51838 0.91355 0.92086 0.78633 -0.05241 0.14090 0.21686 0.51167 0.19187 0.50731 0.19028 0.50857 0.20869 0.50793 0.19655 0.52044 0.24679 0.51219 0.21216 0.51375 0.21806 0.51069 0.20286 0.51071 0.20570 0.49408 0.17441 0.49431 0.16656 0.51893 0.25186 0.51252 0.18910 0.51930 0.24685 3.6840 3.3194 1.8099 5.2788 -152.3873 -148.6551 -150.3668 22.5989 1.2100 -2.1901 -1.9175 1.8146 0.1029 22.5989 1.2100 -2.1901 177.2902 -46.6843 1.6400 -60.5615 -26.0541 20.2750 -18.3745 -14.3114 25.1528 28.5029 -7230.9155 -4671.2394 -376.1354 343.9184 -100.1071 -18.1754 -111.7366 10.5521 35.6556 -1900.3725 -1273.9499 -837.3613 -26.9612 34.6645 -63.3327 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 0 340.26859999999976 AuxInfo=1/0/N:25,23,24,17,18,19,20,16,10,11,12,13,8,9,14,15,21,22,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:39SOOO1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s6;s7;s2;s3;s12s13;s8;s9;s14s17;s15s18;s4s6s14;s5s7s15;s12;s13;s23s24;s10;s10;s11;s11;s16;s17;s18;s19;s20;s6;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.747531 0.000000 3.086663 4.420429 0.000000 7.077429 3.686005 7.884052 0.000000 6.544083 6.308901 3.616211 8.886814 0.000000 6.664362 3.145017 6.552617 2.290323 6.852440 0.000000 4.784655 4.056110 2.597384 6.691161 2.373708 4.852331 0.000000 2.837423 1.413417 4.375931 4.607228 6.974773 4.504633 4.809648 0.000000 2.866961 5.313465 1.403029 8.874228 4.702907 7.758720 3.967576 4.919250 0.000000 1.936698 2.468077 3.353158 6.017669 6.401264 5.574522 4.518246 1.486859 3.664372 0.000000 1.910846 5.047331 2.453019 8.633466 6.029013 7.880385 4.905703 4.277780 1.495818 2.923023 0.000000 6.443426 3.285476 5.699796 3.689143 5.505978 1.426127 3.683065 4.691974 7.012456 5.431590 7.378766 0.000000 5.653512 3.871139 3.875824 5.846703 3.085111 3.773611 1.415028 4.961589 5.269353 5.036156 6.046857 2.451557 0.000000 4.802728 1.418365 5.768085 2.352913 7.414777 2.573206 5.117288 2.280125 6.648498 3.667937 6.312959 3.320181 4.664372 0.000000 4.449905 5.427561 1.422472 8.652479 2.433277 7.038439 2.365422 5.626417 2.283546 4.715906 3.671253 5.965376 3.735776 6.721928 0.000000 5.341672 2.842878 4.380614 4.450650 4.454005 2.484217 2.379186 4.112370 5.696694 4.578823 6.161607 1.404470 1.417190 3.367352 4.641682 0.000000 3.637115 2.284269 5.684941 4.254882 8.298043 4.847893 6.060644 1.392643 6.109585 2.654703 5.287722 5.397087 6.093387 2.287551 6.953354 5.051490 0.000000 4.175861 6.578953 2.269997 10.072342 4.553716 8.794769 4.494997 6.285646 1.391486 5.047010 2.674684 7.908574 5.884929 7.912038 2.283891 6.556303 7.487093 0.000000 4.761764 2.283714 6.418928 2.865350 8.534397 3.857617 6.216504 2.280841 7.065077 3.757267 6.443938 4.711218 5.942847 1.395313 7.540518 4.690145 1.436055 8.401776 0.000000 4.981619 6.638704 2.280453 9.951025 3.235884 8.403116 3.713805 6.652024 2.293151 5.573219 3.780969 7.344754 5.088376 7.952772 1.386856 6.007787 7.941451 1.448472 8.661519 0.000000 6.125431 2.586167 6.661872 1.278558 7.641945 1.402672 5.441426 3.720680 7.705768 5.023958 7.564164 2.626586 4.630983 1.483850 7.398784 3.238992 3.727093 8.876562 2.558839 8.710953 0.000000 5.288393 5.247784 2.447003 8.067118 1.267239 6.197633 1.396136 5.811861 3.649758 5.212512 4.894812 4.965337 2.556373 6.414928 1.488025 3.735891 7.132844 3.766441 7.450629 2.675090 6.807841 0.000000 7.659677 4.579547 6.489761 4.685494 5.515930 2.446617 4.224537 5.969493 7.866054 6.587350 8.392738 1.423888 2.819872 4.645347 6.505569 2.436679 6.723913 8.620605 6.028941 7.868870 3.803679 5.291940 0.000000 7.008423 5.029766 4.963077 6.538590 3.098955 4.286908 2.510248 6.193527 6.357070 6.272238 7.247516 2.861517 1.416702 5.699072 4.543703 2.463617 7.304653 6.804334 7.045894 5.810938 5.404402 3.141212 2.468977 0.000000 7.887224 5.295184 6.170955 6.020828 4.481818 3.739600 3.757719 6.602732 7.573641 6.938737 8.324882 2.450107 2.423445 5.663037 5.897800 2.801462 7.553039 8.129125 7.055428 7.194675 5.039174 4.535194 1.410877 1.413814 0.000000 2.481967 3.296283 4.057893 6.657886 7.186249 6.392032 5.470585 2.146342 4.117925 1.101637 3.123294 6.321431 5.990286 4.362665 5.428193 5.565119 2.961292 5.466351 4.224131 6.147892 5.755941 6.040003 7.424019 7.151649 7.782591 0.000000 2.494277 2.529381 2.641472 6.203638 5.433374 5.356195 3.693881 2.136775 3.241729 1.100638 2.926002 4.958062 4.248995 3.912855 3.896918 4.029084 3.486741 4.545359 4.348948 4.859674 5.079082 4.298002 5.970491 5.404074 6.152411 1.807916 0.000000 2.458652 5.111471 2.925279 8.754767 6.369230 8.038029 5.316387 4.257023 2.165206 2.783829 1.105923 7.567452 6.350930 6.405756 4.140203 6.453805 5.270847 3.257639 6.496214 4.301042 7.693723 5.293204 8.529258 7.471526 8.480079 2.636683 2.747732 0.000000 2.458057 5.980882 3.360618 9.478607 6.839086 8.841010 5.835655 5.106512 2.146675 3.816932 1.101487 8.379727 7.029965 7.172529 4.417174 7.141011 5.955401 2.910818 7.171729 4.236489 8.460200 5.742128 9.424429 8.243409 9.352535 3.891158 3.978944 1.782844 0.000000 4.441905 2.174497 4.005630 4.226240 4.880055 2.737135 2.553883 3.313459 5.192452 3.849963 5.482387 2.169116 2.166999 2.776271 4.529640 1.090277 4.212576 6.173871 3.959152 5.836699 3.017685 3.936694 3.430817 3.440824 3.891067 4.895585 3.497479 5.852748 6.407403 0.000000 3.779056 3.333775 6.242672 5.122166 9.126211 5.912533 6.940165 2.210945 6.446330 3.071615 5.412214 6.484448 7.089828 3.341103 7.585826 6.099212 1.088142 7.826877 2.263558 8.451120 4.738301 7.927545 7.810013 8.328089 8.622088 3.070867 4.068700 5.345612 5.921322 5.223242 0.000000 4.757402 7.519080 3.321452 11.037349 5.493201 9.838409 5.572547 7.100345 2.213728 5.803033 3.106807 8.982265 6.968149 8.840916 3.334903 7.625882 8.232645 1.088283 9.232669 2.269352 9.864007 4.800763 9.708491 7.873440 9.208171 6.097413 5.411959 3.646759 2.964447 7.203144 8.462528 0.000000 5.697928 3.326935 7.481873 2.685004 9.527501 4.279753 7.193567 3.338294 8.106018 4.794772 7.439741 5.349790 6.831307 2.197736 8.591065 5.509269 2.273939 9.441353 1.087104 9.711421 2.881578 8.463567 6.618743 7.877353 7.757832 5.179615 5.428414 7.499557 8.109841 4.822841 2.760653 10.253958 0.000000 6.046706 7.609200 3.330608 10.815130 3.265836 9.154769 4.336142 7.700205 3.346676 6.648998 4.815909 8.011913 5.644259 8.899958 2.203515 6.703126 8.996193 2.277691 9.667776 1.087622 9.568773 3.108722 8.400410 6.172892 7.581812 7.221464 5.902858 5.317275 5.173576 6.637141 9.526516 2.751415 10.711760 0.000000 7.673279 4.129193 7.538709 2.328314 7.571565 1.026871 5.702662 5.456229 8.765911 6.574339 8.907027 2.077237 4.515132 3.390267 7.954469 3.333977 5.671944 9.774540 4.544117 9.325374 1.987940 7.022367 2.585453 4.792559 3.979681 7.359717 6.364191 9.058522 9.865345 3.694110 6.706160 10.825424 4.769426 10.034047 0.000000 3.797231 3.413285 2.065202 6.336635 3.222421 4.770479 1.025205 3.988843 3.372920 3.668734 4.115507 3.830345 2.056610 4.545587 2.373092 2.441703 5.228023 4.139255 5.505875 3.676816 5.099184 2.040562 4.667384 3.369878 4.470197 4.672522 2.977145 4.597436 5.038690 2.163768 6.053767 5.201219 6.505224 4.483920 5.707734 0.000000 8.561326 5.247928 7.539688 4.644935 6.540659 2.668004 5.318452 6.642722 8.905725 7.386038 9.368150 2.190171 3.915685 5.079868 7.586938 3.433006 7.252026 9.691245 6.406451 8.951234 4.011766 6.371062 1.096342 3.457099 2.179711 8.165374 6.827368 9.456260 10.407092 4.343276 8.330223 10.779004 6.857468 9.477458 2.392606 5.735711 0.000000 7.487324 5.915465 5.072958 7.626647 2.436684 5.378516 2.785574 6.977732 6.411701 6.865744 7.468991 3.953160 2.180953 6.698070 4.368467 3.451394 8.166450 6.643901 8.017021 5.492824 6.479955 2.903669 3.464474 1.091891 2.196991 7.707181 5.918604 7.695822 8.429094 4.337355 9.155292 7.672164 8.887032 5.680814 5.868880 3.780327 4.366283 0.000000 8.931450 6.338265 7.062886 6.846255 4.955104 4.610823 4.664172 7.642037 8.458828 7.949904 9.275079 3.438544 3.417523 6.667546 6.660927 3.896598 8.586192 8.920749 8.057936 7.894809 5.953943 5.245899 2.166117 2.168490 1.095379 8.753255 7.123438 9.394869 10.305848 4.985974 9.655462 9.984885 8.723818 8.174966 4.676656 5.458279 2.495554 2.524276 0.000000 0.2571430 0.1715475 0.1053445 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= 279 279 279 279 279 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 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= 16653 NPrTT= 85644 LenC2= 14168 LenP2D= 44002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.22D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 277 277 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1500.81107270901 -1500.53695586333 0.274116845673 -1501.03635659241 -0.499400729074 -1501.17048532640 -0.134128733994 -1501.25833167014 -0.087846343740 -1501.26368446611 -0.005352795964 -1501.26561590146 -0.001931435357 -1501.26574611797 -0.000130216510 -1501.26581958113 -0.000073463156 -1501.26582422285 -0.000004641719 -1501.26591486323 -0.000090640379 -1501.26591507339 -0.000000210159 -1501.26591532424 -0.000000250855 -1501.26591560169 -0.000000277447 -1501.26591563219 -0.000000030498 -1501.26591563420 -0.000000002017 -1501.26591563435 -0.000000000150 -1501.26591563438 -0.000000000029 -1501.26591563439 -0.000000000005 -1501.26591563 19 1.496858268008e+03 -8.100175266022e+03 2.812254073825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44938038e+00 1.30593992e+00 7.12077410e-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 16 8 8 8 8 7 7 6 6 6 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 -0.005222866 0.019723815 -0.026508303 0.017799694 -0.023937803 0.012132446 -0.034905969 0.010638144 0.004860522 -0.052178830 0.019128206 -0.008936818 0.014824654 -0.058375819 0.004707727 0.012392130 -0.005124014 0.000863320 -0.011367839 -0.003956789 -0.007200886 0.020978056 0.014998017 0.006721720 0.015585283 0.025460431 0.004189731 -0.013369705 -0.005781400 0.015607896 0.015817680 -0.003346693 0.004952439 -0.005819139 0.002157045 -0.000099737 0.001166290 0.009715408 -0.002379057 -0.014170533 0.004974330 -0.007935711 0.020346983 -0.019864608 -0.006027631 0.004294329 0.009907648 -0.009295721 0.009171864 0.011819264 -0.003550772 0.011203319 0.006411572 0.002213909 -0.016424210 0.001581671 -0.009494538 0.009512298 -0.008956741 -0.002118200 0.019489446 -0.021468637 0.007707700 -0.017853425 0.035409944 -0.005982690 -0.007701978 -0.014291599 0.009396801 0.012170182 -0.020060239 0.005863436 -0.006798187 0.001295651 0.000616615 0.001722984 0.003893348 0.006886095 0.000638915 -0.005466709 0.000593987 -0.002624522 0.002422689 0.007395167 0.002453564 0.003959193 -0.000133891 0.000127075 0.005920279 -0.000953065 0.002517239 0.003658023 -0.001820538 0.004310578 0.002305733 -0.000191593 -0.003999183 -0.000332575 -0.002145046 0.001758909 -0.003934989 -0.001678247 -0.007596334 0.001241094 -0.001562597 0.001494168 0.003756916 0.001932563 -0.006462713 -0.000176307 0.002305978 0.007241326 -0.000116226 -0.002415519 -0.000521533 -0.005187272 0.001482509 0.058375819 0.012913157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1501.29283902187 -1501.29286729692 -0.000028275042 -1501.29286649393 0.000000802988 -1501.29286755598 -0.000001062051 -1501.29286757288 -0.000000016903 -1501.29286758469 -0.000000011812 -1501.29286758546 -0.000000000764 -1501.29286758559 -0.000000000131 -1501.29286758554 0.000000000048 -1501.29286759 9 1.495079064295e+03 -7.999125582745e+03 2.763010383509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.101013 -18.854054 -18.852785 -18.748339 -18.744036 -14.048685 -14.045333 -10.026688 -10.022845 -9.992685 -9.991806 -9.983371 -9.981837 -9.964759 -9.964652 -9.962084 -9.959688 -9.935694 -9.934620 -9.931156 -9.929886 -9.915190 -9.913330 -9.910760 -9.905652 -7.700925 -5.724780 -5.720201 -5.709090 -1.045463 -1.039342 -0.959829 -0.958355 -0.875569 -0.864030 -0.778863 -0.769317 -0.756510 -0.753912 -0.743999 -0.707242 -0.690680 -0.687099 -0.658469 -0.620023 -0.599505 -0.587343 -0.570676 -0.561389 -0.551062 -0.548745 -0.525654 -0.516816 -0.507951 -0.494860 -0.482697 -0.453382 -0.450042 -0.441961 -0.436274 -0.431792 -0.422611 -0.411977 -0.407703 -0.405845 -0.396782 -0.393571 -0.388727 -0.382471 -0.381782 -0.375055 -0.371295 -0.366172 -0.358166 -0.356484 -0.349510 -0.341634 -0.337400 -0.334895 -0.319357 -0.303788 -0.292541 -0.274717 -0.271598 -0.260153 -0.230248 -0.224651 -0.220035 -0.217857 -0.211588 -0.208726 -0.196529 -0.098766 -0.091810 -0.048308 -0.044739 -0.031081 -0.025350 -0.006731 0.013842 0.027613 0.041290 0.048583 0.055684 0.062109 0.069611 0.084831 0.089814 0.097388 0.105565 0.111128 0.113062 0.118259 0.120117 0.122401 0.132698 0.137123 0.140775 0.144159 0.153880 0.160054 0.162957 0.165060 0.172070 0.182854 0.192766 0.195568 0.207127 0.213027 0.222264 0.228466 0.232988 0.239153 0.245377 0.247150 0.253569 0.256217 0.258555 0.261735 0.268085 0.274895 0.277304 0.280453 0.291424 0.297807 0.304880 0.309996 0.312076 0.316929 0.322489 0.326519 0.335184 0.341562 0.346220 0.349282 0.353360 0.359172 0.360581 0.364558 0.370005 0.371665 0.374363 0.376931 0.384395 0.394654 0.397212 0.400845 0.408069 0.412058 0.414677 0.430075 0.432740 0.434212 0.440933 0.446574 0.452981 0.463915 0.473072 0.481177 0.491495 0.497270 0.502092 0.505742 0.520717 0.528234 0.541472 0.556282 0.559841 0.581057 0.594657 0.598538 0.610217 0.614689 0.618268 0.631892 0.637083 0.638154 0.657785 0.667561 0.680728 0.683587 0.694262 0.696496 0.716797 0.731278 0.739842 0.770795 0.780286 0.791125 0.795154 0.796179 0.813127 0.815357 0.837633 0.845338 0.866568 0.871941 0.887576 0.899364 0.911252 0.926713 0.932590 0.938501 0.946951 0.952302 0.957774 0.967893 0.982426 1.005880 1.014029 1.015343 1.042332 1.073712 1.078311 1.081990 1.104173 1.111547 1.133612 1.149902 1.163301 1.169353 1.192302 1.213349 1.222691 1.246589 1.281950 1.291327 1.337611 1.364071 1.372141 1.410664 1.458799 1.489809 1.669706 1.675672 1.725799 1.738625 5.131739 5.145787 5.228986 7.394330 22.273976 22.324688 22.326057 22.392690 22.402905 22.517170 22.530528 22.553739 22.555863 22.573628 22.596732 22.618588 22.630928 22.642613 22.696988 22.713886 22.718174 22.773263 31.495110 31.507580 41.489428 41.496884 41.550026 41.551536 191.630324 121.096353 29.115271 29.115601 29.117462 29.117736 22.044676 22.043744 15.957828 15.956955 15.956410 15.956450 15.955340 15.954304 15.956791 15.956720 15.956359 15.956322 15.955146 15.955092 15.954698 15.954400 15.955889 15.954936 15.952046 15.954694 18.394213 17.454067 17.461060 17.475388 2.464172 2.478327 2.422540 2.479232 2.078591 2.110966 1.637348 1.683281 1.809979 1.788946 1.702566 1.793096 1.811512 1.691325 1.691338 1.825439 1.691858 1.819606 1.566863 1.681533 1.801350 1.738808 1.626288 1.465102 1.453156 1.522617 1.475494 1.365886 1.263748 1.361238 1.521961 1.494938 1.548605 1.305323 1.330393 1.460905 1.337865 1.394010 1.409517 1.425556 1.462702 1.543669 1.678094 1.978733 2.208770 1.826470 2.135893 1.915303 1.507521 1.554035 1.560117 1.821757 1.607969 1.543321 1.563648 1.444536 1.616594 1.698177 2.259503 2.312326 1.888463 1.661468 1.583229 1.958999 1.928983 1.727509 1.759515 1.697140 1.805848 1.712175 2.079748 1.962442 1.832260 1.907513 2.027982 1.421822 1.544344 1.575835 1.846110 1.704946 1.602336 1.711378 1.401057 1.510138 1.508542 1.881263 1.403640 1.356471 1.813880 1.626615 1.603263 1.966485 1.596048 1.715325 1.677738 1.634696 1.518181 1.765306 1.652272 1.746620 1.236053 1.492071 1.333118 1.582609 1.531331 1.493404 1.286062 1.808677 1.452594 1.380862 1.377327 1.436018 1.788312 1.504848 1.458427 1.585608 1.828097 1.693842 1.619129 1.641786 1.756455 1.802821 1.557256 1.494848 1.634360 1.644010 1.708051 1.632993 2.081661 2.020808 1.572616 1.743381 1.866703 1.620693 1.875927 2.172833 1.942725 1.845866 1.810705 1.882473 2.153481 2.138062 1.859641 2.492755 2.066464 2.231763 2.185926 2.001892 2.077970 2.037163 2.252153 2.634069 2.219785 2.620895 2.221621 2.309050 2.513530 2.491168 2.241771 2.422307 2.764171 2.343014 2.420293 2.880982 2.573665 2.439944 2.295090 2.447262 2.223806 2.615887 2.276060 2.567485 2.598239 2.440201 2.500828 2.432514 2.513789 2.685956 2.487111 2.667640 2.644495 2.594839 2.559969 2.751294 2.579575 2.650261 2.866372 2.796966 2.906719 2.774087 2.842690 2.966495 2.845072 2.848071 2.966785 2.812994 2.746552 2.843251 2.909165 2.876568 2.984149 3.003940 2.842898 2.726846 2.858977 2.888737 2.960682 2.763660 2.925220 2.695903 2.713636 2.624683 2.704063 3.018280 3.053332 3.083641 2.811028 2.842103 2.825348 2.827203 2.943762 3.397234 3.857940 3.364150 5.172861 5.201844 5.352215 5.431118 13.870556 13.854265 13.869783 29.711062 57.409403 57.407839 57.407213 57.410394 57.410672 57.403905 57.404806 57.407763 57.406224 57.391243 57.394188 57.387474 57.385141 57.393624 57.397893 57.387810 57.387011 57.383305 80.071619 80.072526 105.844204 105.843803 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22727 0.97873 1.00772 1.08092 0.88346 1.78690 1.81082 1.79572 0.21327 0.20943 0.21210 0.54417 0.85295 0.65502 0.33329 0.92780 0.56631 1.13241 0.85923 0.95670 0.90481 1.05780 1.15572 1.20004 0.25293 0.32281 0.43682 1.13237 0.85929 0.95142 0.90647 1.20057 1.00336 1.22352 0.37032 0.20130 0.46135 1.13253 0.85918 0.97224 0.87287 1.03921 1.29162 1.03836 0.24155 0.45029 0.37889 1.13253 0.85917 0.97535 0.86278 1.28002 1.05331 1.03824 0.42277 0.23338 0.37600 1.15915 0.83110 0.82160 0.76304 0.98992 0.96079 1.16646 0.17057 0.11788 0.47242 1.15913 0.83109 0.82351 0.76075 0.96884 1.02042 1.13594 0.10563 0.22774 0.44785 1.17447 0.81401 0.77140 0.32213 0.90633 0.74787 0.85902 -0.14766 -0.05461 0.18326 1.17448 0.81402 0.77577 0.29262 0.82703 0.83846 0.84480 -0.06337 -0.18314 0.20156 1.17428 0.81416 0.71000 0.86912 0.84144 0.97248 0.84861 0.10252 0.30558 0.17145 1.17426 0.81423 0.70601 0.88841 0.84871 0.89117 0.92757 0.19732 0.17370 0.22211 1.17438 0.81409 0.76498 0.30825 0.86755 0.88194 0.82654 -0.16416 -0.11762 0.11560 1.17439 0.81406 0.76760 0.30434 0.83340 0.92387 0.81729 -0.13634 -0.16838 0.13975 1.17443 0.81395 0.77290 0.34943 0.73529 0.94021 0.86282 -0.03023 -0.01104 0.20517 1.17445 0.81388 0.77297 0.38161 0.90764 0.74759 0.87708 -0.01135 -0.11592 0.22961 1.17425 0.81399 0.74437 0.57578 0.90421 0.92373 0.83121 0.15458 0.18192 0.24458 1.17433 0.81418 0.75038 0.53024 0.87836 0.95126 0.80732 0.03537 0.20018 0.22775 1.17434 0.81420 0.74980 0.52787 0.93330 0.88874 0.81112 0.16177 0.06414 0.26201 1.17438 0.81413 0.75740 0.52762 0.93703 0.89818 0.78304 0.14205 0.04120 0.21973 1.17436 0.81418 0.75472 0.52069 0.92093 0.91895 0.78312 0.09797 0.10655 0.23389 1.17449 0.81406 0.78642 0.25657 0.87191 0.85758 0.76904 0.08521 0.14086 0.16290 1.17446 0.81405 0.78437 0.24758 0.85685 0.88235 0.77219 0.17755 0.06380 0.15925 1.17433 0.81413 0.74593 0.56312 0.93283 0.88610 0.81038 0.20075 0.10188 0.23854 1.17433 0.81412 0.74917 0.55548 0.94419 0.89217 0.79447 0.11414 0.12998 0.22487 1.17442 0.81412 0.75637 0.52793 0.91080 0.91793 0.77358 -0.06522 0.13325 0.22850 0.50740 0.20717 0.50370 0.19676 0.50446 0.21972 0.50515 0.20896 0.51357 0.23441 0.50959 0.22149 0.51018 0.22556 0.50606 0.20187 0.50746 0.21284 0.48894 0.17725 0.48954 0.15621 0.51398 0.25183 0.50719 0.19396 0.51525 0.25603 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 S O O O O N N C C C 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 0.173026 -0.279279 -0.309956 -0.276737 -0.233544 -0.452922 -0.480897 0.423782 0.477767 -0.809650 -0.843488 0.528444 0.530011 0.187066 0.222433 -0.548621 -0.369389 -0.387287 -0.294753 -0.325376 0.080961 0.067555 -0.467993 -0.392914 -0.171678 0.285425 0.299536 0.275823 0.285892 0.252014 0.268919 0.264254 0.292065 0.279694 0.333808 0.354254 0.234193 0.298848 0.228715 0.00000 1.27308678e+00 1.50060863e+00 6.58092350e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2359 3.8142 1.6727 5.2741 -149.0497 -144.4207 -154.9674 23.2163 -4.0444 4.5867 0.4296 5.0586 -5.4881 23.2163 -4.0444 4.5867 165.3659 -8.7652 8.2243 -77.7257 -12.9934 13.4763 -12.3327 -16.9355 30.6061 17.4680 -7379.7211 -4939.5568 -331.0242 371.6651 -268.8507 27.6021 57.3198 -56.7268 97.8775 -1947.1390 -1378.8425 -929.1361 46.2838 -32.3712 -29.6902 0 -1501.2928676 7.59E-9 4.121E-5 0.3193656,3.7609281,-4.0802937,17.2607319,-3.0069232,3.4101346 C01 [X(C18H14N2O4S1)] 1.2730868 1.5006086 0.6580924 @ 0.000023787 0.000005633 -0.000033652 -0.000114635 -0.000042351 -0.000034775 0.000033858 0.000150224 0.000000008 -0.000038528 0.000012559 -0.000022887 -0.000002079 -0.000017064 0.000005565 0.000050290 -0.000006623 -0.000017880 -0.000040150 0.000038683 -0.000087020 0.000074936 0.000070349 -0.000028436 -0.000158191 -0.000155086 -0.000012729 -0.000026718 -0.000023913 0.000034144 -0.000029739 0.000037616 -0.000025849 -0.000007415 0.000004498 -0.000002216 -0.000016200 0.000001147 0.000054420 0.000171715 -0.000041550 0.000047310 0.000004091 -0.000043535 0.000027850 0.000012697 0.000015358 0.000000400 -0.000044952 -0.000002552 0.000044787 0.000079955 0.000005896 0.000050427 -0.000041282 0.000024008 -0.000034172 0.000008616 0.000003424 -0.000052833 -0.000036016 0.000008538 0.000029965 0.000060324 -0.000020853 0.000058662 -0.000014175 -0.000025339 0.000013718 0.000032732 -0.000022065 -0.000011247 -0.000021948 0.000012172 0.000001648 0.000005933 0.000007258 0.000000164 -0.000004246 -0.000008544 -0.000004017 0.000009249 0.000001331 0.000015050 0.000005765 -0.000003107 0.000000097 -0.000001377 0.000001448 0.000005395 -0.000000956 0.000009377 -0.000013663 0.000009517 -0.000010849 0.000010760 0.000007557 0.000012489 -0.000016301 0.000017641 0.000004911 -0.000008650 -0.000014131 -0.000000129 0.000005037 0.000011954 0.000001867 -0.000009458 -0.000008794 0.000000850 -0.000000467 0.000000551 -0.000000377 0.000005618 0.000000364 -0.000005697 0.000005227 340.26859999999976 AuxInfo=1/0/N:25,23,24,17,18,19,20,16,10,11,12,13,8,9,14,15,21,22,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:39SOOO1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s6;s7;s2;s3;s12s13;s8;s9;s14s17;s15s18;s4s6s14;s5s7s15;s12;s13;s23s24;s10;s10;s11;s11;s16;s17;s18;s19;s20;s6;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000152890 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.26859999999976 0 1 AuxInfo=1/0/N:25,23,24,17,18,19,20,16,10,11,12,13,8,9,14,15,21,22,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:39SOOO1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s6;s7;s2;s3;s12s13;s8;s9;s14s17;s15s18;s4s6s14;s5s7s15;s12;s13;s23s24;s10;s10;s11;s11;s16;s17;s18;s19;s20;s6;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23942.inp" -scrdir="/scratch/" chk=000152890-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152890 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 32 16 16 16 16 14 14 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 0 0 0 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 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| 0.000229 0.000051 0.053305 0.013526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.732083e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2239.7432208361 286 668 286 92 92 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 0 340.26859999999976 AuxInfo=1/0/N:25,23,24,17,18,19,20,16,10,11,12,13,8,9,14,15,21,22,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:39SOOO1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s6;s7;s2;s3;s12s13;s8;s9;s14s17;s15s18;s4s6s14;s5s7s15;s12;s13;s23s24;s10;s10;s11;s11;s16;s17;s18;s19;s20;s6;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.747531 0.000000 3.086662 4.420429 0.000000 7.077430 3.686006 7.884052 0.000000 6.544083 6.308901 3.616211 8.886814 0.000000 6.664362 3.145017 6.552617 2.290322 6.852440 0.000000 4.784656 4.056111 2.597384 6.691161 2.373709 4.852331 0.000000 2.837423 1.413417 4.375931 4.607229 6.974773 4.504633 4.809648 0.000000 2.866961 5.313465 1.403029 8.874229 4.702906 7.758720 3.967576 4.919250 0.000000 1.936699 2.468077 3.353158 6.017669 6.401264 5.574522 4.518246 1.486858 3.664372 0.000000 1.910847 5.047331 2.453019 8.633466 6.029013 7.880385 4.905703 4.277780 1.495818 2.923023 0.000000 6.443426 3.285476 5.699796 3.689142 5.505978 1.426128 3.683064 4.691974 7.012456 5.431590 7.378765 0.000000 5.653512 3.871139 3.875824 5.846703 3.085111 3.773611 1.415027 4.961590 5.269353 5.036156 6.046856 2.451557 0.000000 4.802729 1.418365 5.768085 2.352913 7.414778 2.573206 5.117289 2.280125 6.648499 3.667937 6.312959 3.320181 4.664373 0.000000 4.449905 5.427562 1.422472 8.652479 2.433277 7.038439 2.365422 5.626417 2.283545 4.715906 3.671252 5.965376 3.735777 6.721929 0.000000 5.341672 2.842879 4.380614 4.450650 4.454005 2.484217 2.379185 4.112370 5.696695 4.578822 6.161607 1.404470 1.417190 3.367352 4.641682 0.000000 3.637115 2.284269 5.684941 4.254883 8.298043 4.847893 6.060644 1.392644 6.109586 2.654703 5.287722 5.397087 6.093387 2.287551 6.953354 5.051490 0.000000 4.175861 6.578953 2.269998 10.072343 4.553716 8.794769 4.494997 6.285646 1.391485 5.047011 2.674685 7.908574 5.884929 7.912039 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4.963076 6.538590 3.098955 4.286908 2.510248 6.193526 6.357070 6.272237 7.247515 2.861516 1.416702 5.699072 4.543703 2.463617 7.304653 6.804333 7.045893 5.810938 5.404402 3.141212 2.468977 0.000000 7.887224 5.295184 6.170955 6.020828 4.481818 3.739600 3.757718 6.602732 7.573641 6.938736 8.324882 2.450107 2.423445 5.663037 5.897800 2.801462 7.553039 8.129124 7.055429 7.194675 5.039174 4.535194 1.410877 1.413814 0.000000 2.481967 3.296283 4.057892 6.657886 7.186249 6.392031 5.470585 2.146342 4.117925 1.101637 3.123294 6.321430 5.990286 4.362665 5.428193 5.565119 2.961292 5.466351 4.224130 6.147892 5.755941 6.040002 7.424019 7.151648 7.782590 0.000000 2.494277 2.529381 2.641472 6.203638 5.433374 5.356195 3.693881 2.136775 3.241729 1.100638 2.926001 4.958062 4.248995 3.912855 3.896918 4.029084 3.486742 4.545359 4.348948 4.859675 5.079083 4.298002 5.970491 5.404073 6.152410 1.807916 0.000000 2.458652 5.111471 2.925278 8.754768 6.369230 8.038029 5.316388 4.257023 2.165206 2.783829 1.105922 7.567452 6.350930 6.405757 4.140203 6.453805 5.270847 3.257639 6.496214 4.301042 7.693724 5.293203 8.529259 7.471526 8.480078 2.636683 2.747732 0.000000 2.458056 5.980882 3.360618 9.478607 6.839086 8.841010 5.835655 5.106511 2.146675 3.816931 1.101487 8.379727 7.029965 7.172529 4.417174 7.141011 5.955400 2.910818 7.171728 4.236490 8.460200 5.742128 9.424429 8.243409 9.352535 3.891158 3.978943 1.782843 0.000000 4.441905 2.174497 4.005629 4.226240 4.880055 2.737135 2.553882 3.313459 5.192452 3.849962 5.482386 2.169115 2.166998 2.776271 4.529640 1.090276 4.212576 6.173870 3.959152 5.836699 3.017685 3.936693 3.430817 3.440823 3.891067 4.895584 3.497479 5.852747 6.407403 0.000000 3.779055 3.333774 6.242671 5.122167 9.126211 5.912533 6.940165 2.210944 6.446330 3.071614 5.412214 6.484447 7.089828 3.341103 7.585825 6.099212 1.088141 7.826877 2.263557 8.451120 4.738302 7.927544 7.810013 8.328088 8.622088 3.070867 4.068699 5.345612 5.921321 5.223241 0.000000 4.757401 7.519080 3.321452 11.037350 5.493201 9.838409 5.572547 7.100344 2.213727 5.803033 3.106806 8.982265 6.968149 8.840917 3.334903 7.625882 8.232646 1.088283 9.232669 2.269352 9.864007 4.800763 9.708491 7.873440 9.208171 6.097413 5.411959 3.646759 2.964447 7.203143 8.462528 0.000000 5.697928 3.326935 7.481873 2.685005 9.527501 4.279753 7.193567 3.338295 8.106019 4.794772 7.439741 5.349790 6.831307 2.197736 8.591065 5.509270 2.273939 9.441353 1.087105 9.711421 2.881578 8.463567 6.618744 7.877353 7.757832 5.179615 5.428414 7.499558 8.109840 4.822841 2.760653 10.253958 0.000000 6.046706 7.609201 3.330609 10.815131 3.265836 9.154770 4.336142 7.700206 3.346675 6.648998 4.815909 8.011913 5.644260 8.899959 2.203515 6.703126 8.996194 2.277690 9.667776 1.087622 9.568773 3.108722 8.400410 6.172893 7.581812 7.221464 5.902858 5.317274 5.173577 6.637141 9.526516 2.751415 10.711761 0.000000 7.673279 4.129193 7.538709 2.328314 7.571565 1.026870 5.702661 5.456229 8.765911 6.574339 8.907027 2.077237 4.515131 3.390267 7.954469 3.333976 5.671944 9.774540 4.544117 9.325374 1.987939 7.022367 2.585454 4.792558 3.979681 7.359717 6.364191 9.058521 9.865344 3.694110 6.706159 10.825424 4.769426 10.034047 0.000000 3.797232 3.413286 2.065202 6.336636 3.222420 4.770479 1.025204 3.988843 3.372920 3.668735 4.115507 3.830345 2.056610 4.545588 2.373092 2.441703 5.228024 4.139254 5.505875 3.676816 5.099185 2.040561 4.667385 3.369878 4.470197 4.672523 2.977145 4.597436 5.038690 2.163768 6.053767 5.201219 6.505225 4.483920 5.707734 0.000000 8.561326 5.247928 7.539688 4.644935 6.540658 2.668004 5.318452 6.642721 8.905724 7.386038 9.368149 2.190171 3.915685 5.079867 7.586938 3.433006 7.252026 9.691244 6.406451 8.951234 4.011765 6.371062 1.096342 3.457098 2.179711 8.165374 6.827368 9.456260 10.407092 4.343276 8.330223 10.779004 6.857468 9.477458 2.392606 5.735710 0.000000 7.487324 5.915466 5.072958 7.626647 2.436684 5.378516 2.785574 6.977733 6.411701 6.865744 7.468991 3.953161 2.180954 6.698071 4.368468 3.451394 8.166451 6.643901 8.017021 5.492824 6.479955 2.903670 3.464474 1.091891 2.196990 7.707181 5.918604 7.695822 8.429094 4.337356 9.155292 7.672165 8.887032 5.680815 5.868880 3.780328 4.366282 0.000000 8.931451 6.338265 7.062887 6.846255 4.955105 4.610824 4.664172 7.642038 8.458828 7.949904 9.275079 3.438545 3.417523 6.667547 6.660928 3.896599 8.586193 8.920750 8.057937 7.894810 5.953943 5.245900 2.166116 2.168490 1.095379 8.753255 7.123438 9.394869 10.305848 4.985974 9.655462 9.984885 8.723818 8.174966 4.676656 5.458279 2.495554 2.524276 0.000000 C18H14N2O4S 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 0 340.26859999999976 AuxInfo=1/0/N:25,23,24,17,18,19,20,16,10,11,12,13,8,9,14,15,21,22,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:39SOOO1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s6;s7;s2;s3;s12s13;s8;s9;s14s17;s15s18;s4s6s14;s5s7s15;s12;s13;s23s24;s10;s10;s11;s11;s16;s17;s18;s19;s20;s6;s7;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2571430 0.1715475 0.1053445 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= 16653 NPrTT= 85644 LenC2= 14168 LenP2D= 44002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.22D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 277 277 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1500.83961484040 -1500.40109161544 0.438523224954 -1501.05755055417 -0.656458938724 -1501.16035570502 -0.102805150851 -1501.28245265769 -0.122096952673 -1501.28997336317 -0.007520705477 -1501.29263213355 -0.002658770382 -1501.29281000369 -0.000177870137 -1501.29293246784 -0.000122464152 -1501.29294089576 -0.000008427919 -1501.29289533408 0.000045561681 -1501.29289525315 0.000000080935 -1501.29289580582 -0.000000552678 -1501.29289605946 -0.000000253641 -1501.29289608149 -0.000000022025 -1501.29289608268 -0.000000001191 -1501.29289608276 -0.000000000082 -1501.29289608283 -0.000000000069 -1501.29289608283 0.000000000004 -1501.29289608 19 1.495078802737e+03 -7.999124871863e+03 2.763009952207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290657. IVT= 268488 IEndB= 268488 NGot= 2818572288 MDV= 1976101440 LenX= 1976101440 LenY= 1976019203 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= 41041 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= 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= 2818571608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033945. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 9.68D+02 1.33D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.89D+02 3.20D+00. 117 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.25D+00 8.24D-02. 117 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 8.02D-04 2.28D-03. 103 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.38D-07 3.73D-05. 26 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.66D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.38D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 600 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.196 3.665 301.240 -1.166 12.002 114.889 718.295 -20.970 597.074 -12.837 45.424 204.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3711.800S 2017-08-30T16:27:58.000+02:00 -88.10102 -18.85405 -18.85279 -18.74834 -18.74404 -14.04868 -14.04533 -10.02669 -10.02285 -9.99269 -9.99181 -9.98337 -9.98185 -9.96476 -9.96466 -9.96209 -9.95969 -9.93570 -9.93462 -9.93115 -9.92988 -9.91520 -9.91333 -9.91077 -9.90567 -7.70094 -5.72479 -5.72021 -5.70910 -1.04546 -1.03934 -0.95983 -0.95836 -0.87557 -0.86403 -0.77887 -0.76932 -0.75651 -0.75391 -0.74400 -0.70724 -0.69068 -0.68710 -0.65847 -0.62003 -0.59951 -0.58735 -0.57068 -0.56139 -0.55106 -0.54875 -0.52566 -0.51682 -0.50795 -0.49486 -0.48270 -0.45338 -0.45004 -0.44196 -0.43628 -0.43179 -0.42261 -0.41198 -0.40770 -0.40585 -0.39678 -0.39357 -0.38873 -0.38247 -0.38178 -0.37506 -0.37130 -0.36617 -0.35817 -0.35649 -0.34951 -0.34164 -0.33740 -0.33490 -0.31936 -0.30379 -0.29254 -0.27472 -0.27160 -0.26015 -0.23025 -0.22465 -0.22003 -0.21786 -0.21160 -0.20873 -0.19653 -0.09877 -0.09181 -0.04831 -0.04474 -0.03109 -0.02535 -0.00674 0.01384 0.02761 0.04129 0.04858 0.05568 0.06211 0.06961 0.08482 0.08981 0.09738 0.10556 0.11111 0.11305 0.11825 0.12012 0.12240 0.13270 0.13712 0.14077 0.14415 0.15387 0.16004 0.16296 0.16506 0.17207 0.18285 0.19276 0.19556 0.20712 0.21303 0.22226 0.22846 0.23297 0.23914 0.24537 0.24714 0.25355 0.25621 0.25856 0.26171 0.26808 0.27488 0.27729 0.28043 0.29143 0.29779 0.30487 0.31000 0.31207 0.31692 0.32248 0.32651 0.33518 0.34156 0.34621 0.34927 0.35334 0.35916 0.36057 0.36456 0.36998 0.37164 0.37436 0.37693 0.38439 0.39465 0.39716 0.40083 0.40806 0.41198 0.41467 0.43007 0.43273 0.43420 0.44093 0.44658 0.45298 0.46391 0.47306 0.48115 0.49148 0.49727 0.50209 0.50573 0.52072 0.52824 0.54147 0.55629 0.55984 0.58106 0.59465 0.59853 0.61022 0.61470 0.61827 0.63188 0.63708 0.63816 0.65780 0.66756 0.68075 0.68358 0.69426 0.69648 0.71679 0.73127 0.73984 0.77079 0.78029 0.79112 0.79515 0.79617 0.81312 0.81536 0.83761 0.84533 0.86657 0.87195 0.88758 0.89937 0.91124 0.92672 0.93257 0.93850 0.94695 0.95231 0.95778 0.96789 0.98241 1.00590 1.01402 1.01535 1.04234 1.07371 1.07833 1.08197 1.10416 1.11154 1.13359 1.14990 1.16329 1.16935 1.19231 1.21333 1.22268 1.24659 1.28196 1.29132 1.33761 1.36407 1.37214 1.41066 1.45881 1.48980 1.66972 1.67566 1.72579 1.73862 5.13176 5.14577 5.22898 7.39432 22.27397 22.32469 22.32605 22.39269 22.40291 22.51717 22.53053 22.55373 22.55586 22.57363 22.59673 22.61858 22.63093 22.64260 22.69698 22.71388 22.71817 22.77326 31.49511 31.50758 41.48943 41.49688 41.55002 41.55153 191.63031 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 S O O O O N N C C C 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 0.173070 -0.279258 -0.309930 -0.276755 -0.233537 -0.452968 -0.480875 0.423703 0.477758 -0.809597 -0.843467 0.528468 0.529792 0.187115 0.222317 -0.548711 -0.369394 -0.387268 -0.294754 -0.325328 0.081002 0.067570 -0.467985 -0.392804 -0.171611 0.285415 0.299522 0.275810 0.285894 0.252052 0.268908 0.264243 0.292048 0.279708 0.333805 0.354268 0.234208 0.298873 0.228695 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 21 22 23 24 25 S O O O O N N C C C C C C C C C C C C C C C C C C 0.173070 -0.279258 -0.309930 -0.276755 -0.233537 -0.119163 -0.126607 0.423703 0.477758 -0.224660 -0.281764 0.528468 0.529792 0.187115 0.222317 -0.296659 -0.100487 -0.123025 -0.002706 -0.045620 0.081002 0.067570 -0.233777 -0.093931 0.057083 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