Gaussian 09 GINC-KIMIK2133 CBGUSER 000005484 EM64L-G09RevD.01 14-Apr-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 258.29719999999986 0 1 AuxInfo=1/0/N:10,5,15,16,4,13,14,7,17,18,8,6,11,12,9,3,1,2/E:(3,4)(6,7)(9,10)(13,14)(17,18)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SSNCCC3CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s6;s3;s1s9;s2s9;s11;s12;s13;s14;s1s15;s2s16;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27528.inp" -scrdir="/scratch/" chk=000005484.chk nprocshared=8 mem=31GB #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 000005484 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 32 32 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 31.9720718 31.9720718 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 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 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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 11 17 12 18 7 8 10 5 6 19 20 7 21 22 8 9 23 24 25 26 11 12 27 28 29 13 14 15 30 16 31 17 32 18 33 34 35 1.6961 1.7122 1.6962 1.7123 1.4715 1.4736 1.4628 1.5282 1.505 1.0919 1.098 1.5333 1.0981 1.0962 1.5094 1.3408 1.0967 1.098 1.0997 1.0919 1.4452 1.4451 1.0957 1.0957 1.0959 1.3568 1.3569 1.4248 1.0828 1.4247 1.0828 1.3776 1.0822 1.3775 1.0823 1.0808 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 8 5 5 5 6 6 19 4 4 4 7 7 21 4 4 8 3 3 3 5 5 23 3 3 3 6 6 25 6 6 11 3 3 3 27 27 28 1 1 9 2 2 9 11 11 15 12 12 16 13 13 17 14 14 18 1 1 15 2 2 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 18 8 10 10 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 5 23 24 23 24 24 6 25 26 25 26 26 11 12 12 27 28 29 28 29 29 9 13 13 9 14 14 15 30 30 16 31 31 17 32 32 18 33 33 15 34 34 16 35 35 90.815 90.8105 111.1759 110.5031 110.5184 109.8977 107.6231 109.0254 115.7824 108.1631 106.1432 111.7323 109.6046 109.5506 109.5187 109.4245 106.888 114.691 122.5167 122.786 110.8166 109.7647 110.9638 108.1263 109.6947 107.3703 111.5884 109.8676 107.9147 107.6629 114.0636 105.5385 118.4623 118.4515 123.0862 110.5394 110.6159 112.2077 106.5568 108.3366 108.3837 118.398 114.1414 127.4606 118.3954 114.1417 127.4629 110.9466 124.8204 124.233 110.9381 124.82 124.2419 112.0556 124.5831 123.3613 112.0689 124.5736 123.3575 112.0415 120.3483 127.6103 112.0408 120.3414 127.6178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 18 18 12 12 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 4 9 9 9 4 4 8 8 6 6 12 12 6 6 11 11 1 1 9 9 2 2 9 9 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 17 17 12 12 18 18 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 13 15 34 9 14 16 35 5 23 24 5 23 24 6 25 26 6 25 26 27 28 29 27 28 29 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 11 12 11 12 1 13 1 13 2 14 2 14 15 30 15 30 16 31 16 31 17 32 17 32 18 33 18 33 1 34 1 34 2 35 2 35 -179.9931 -0.0076 0.0007 -179.9845 -179.9969 -0.0087 0.0057 -179.9854 -59.1011 -178.4607 63.024 177.7938 58.4343 -60.0811 56.3569 -62.9799 -177.573 179.4531 60.1163 -54.4768 -59.064 -176.844 61.9889 177.4498 59.6698 -61.4973 -50.5999 70.9865 -172.0304 -177.4931 -55.9067 61.0764 67.7906 -170.6229 -53.6398 49.0634 -130.053 171.2317 -7.8847 -69.858 111.0256 56.7703 177.1099 -66.0931 -64.8658 55.4739 172.2709 178.2736 -61.3867 55.4103 -52.356 68.279 -174.9712 126.7578 -112.6072 4.1426 179.9966 0.0222 0.9514 -179.0229 -89.9941 90.0226 89.979 -90.0044 -90.0433 89.9703 89.9836 -90.0028 0.0122 179.952 179.9961 -0.0641 0.0093 179.9432 179.9962 -0.07 -0.0115 179.9798 -179.9517 0.0396 -0.0049 179.9766 -179.9392 0.0423 0.0059 179.9899 -179.9855 -0.0015 -0.0015 179.9887 -179.9832 0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55705 LenC2= 10232 LenP2D= 32386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00589 0.00645 0.00739 0.00861 0.01000 0.01445 0.01618 0.01773 0.01925 0.01968 0.02023 0.02065 0.02141 0.02158 0.02221 0.02255 0.02256 0.02675 0.02885 0.03161 0.03292 0.03922 0.04548 0.04972 0.05164 0.05297 0.05845 0.06269 0.06751 0.07099 0.07513 0.07625 0.07893 0.08905 0.09175 0.09271 0.09777 0.09983 0.11356 0.12510 0.14139 0.14928 0.15398 0.15813 0.15979 0.16000 0.16012 0.16030 0.16077 0.16135 0.16747 0.18384 0.18552 0.20630 0.21984 0.22182 0.22587 0.23866 0.25070 0.26713 0.28000 0.28249 0.28922 0.30494 0.30966 0.31694 0.32927 0.33426 0.33473 0.33834 0.33931 0.33975 0.34063 0.34091 0.34114 0.34147 0.34230 0.34507 0.34674 0.34849 0.35253 0.35532 0.35677 0.35724 0.35829 0.35897 0.35964 0.36172 0.38250 0.38599 0.40517 0.42063 0.45388 0.47498 0.47733 0.49876 0.52156 0.59932 RFO step: Lambda=-3.12619248D-07. 1 2 3 0.00136216 0.00000109 0.00000000 0.00000113 0.00000102 0.00000102 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 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 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 3.44694 3.38265 3.44561 3.38395 2.79661 2.81635 2.78711 2.92917 2.86998 2.08008 2.10432 2.90948 2.09004 2.09143 2.87634 2.61325 2.09024 2.12573 2.12994 2.08256 2.79455 2.80001 2.08753 2.08767 2.11797 2.63335 2.63120 2.72217 2.06606 2.72339 2.06591 2.61989 2.06497 2.61951 2.06498 2.05744 2.05747 1.58034 1.58026 1.96570 1.96677 1.94262 1.94357 1.94323 1.87724 1.95182 1.87375 1.86968 1.92038 1.91867 1.91908 1.90174 1.91617 1.88742 1.96481 2.16593 2.15223 1.92432 1.89072 1.94523 1.92735 1.90324 1.87245 1.93399 1.93163 1.88395 1.90425 1.93577 1.87343 2.13024 2.12184 2.03110 1.91323 1.91530 1.97753 1.88577 1.88489 1.88469 2.10069 1.91591 2.26648 2.10636 1.91708 2.25961 1.99920 2.12846 2.15479 1.99853 2.12522 2.15889 1.97747 2.15663 2.14898 1.97797 2.15684 2.14829 1.95183 2.07945 2.25184 1.95092 2.07932 2.25289 -3.13329 -0.00585 0.00449 3.13465 -3.13096 -0.00521 0.00412 3.13518 -1.04158 3.13073 1.07464 3.02623 0.91535 -1.14074 0.99936 -1.11555 3.12219 -3.05564 1.11263 -0.93282 -0.98398 -3.05238 1.12280 3.07161 1.00321 -1.10480 -0.92513 1.16936 -3.03778 -3.11645 -1.02196 1.05408 1.12336 -3.06533 -0.98929 0.90266 -2.26067 3.08920 -0.07413 -1.14795 1.97191 0.98719 3.07603 -1.15386 -1.11753 0.97130 3.02460 3.10159 -1.09276 0.96054 -0.92324 1.20775 -3.01534 2.23989 -1.91230 0.14779 -2.94397 0.19386 0.17361 -2.97175 -2.33758 0.82137 0.80759 -2.31665 -2.23249 0.92840 0.90554 -2.21675 0.00594 -3.09584 3.13162 0.02984 0.00515 -3.10225 3.12910 0.02169 -0.00268 -3.12921 3.09842 -0.02811 -0.00215 -3.12998 3.10451 -0.02332 -0.00203 -3.13077 3.12457 -0.00417 -0.00204 -3.13177 3.12587 -0.00387 -0.00015 0.00002 0.00011 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00006 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00013 0.00001 -0.00004 -0.00001 0.00001 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00003 -0.00011 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00004 -0.00010 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00017 0.00006 -0.00023 0.00008 0.00005 0.00000 0.00000 -0.00007 0.00006 -0.00006 -0.00003 -0.00001 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00005 -0.00009 0.00000 -0.00022 0.00004 -0.00004 -0.00004 -0.00006 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00007 -0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00005 -0.00016 -0.00012 -0.00018 -0.00006 0.00010 0.00009 -0.00007 0.00013 0.00007 -0.00003 -0.00005 -0.00003 0.00001 0.00002 0.00006 0.00012 -0.00019 0.00023 -0.00001 -0.00018 -0.00001 -0.00005 0.00001 -0.00021 -0.00013 0.00014 -0.00004 0.00012 0.00014 -0.00008 0.00027 -0.00020 0.00000 -0.00002 -0.00006 0.00008 0.00000 0.00002 0.00021 0.00004 -0.00025 0.00023 0.00004 -0.00027 -0.00005 -0.00012 0.00018 -0.00004 -0.00013 0.00016 0.00006 0.00003 -0.00009 0.00005 0.00004 -0.00009 -0.00008 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-0.00043 0.00017 -0.00038 0.00021 -0.00056 -0.00032 -0.00047 -0.00039 -0.00015 -0.00030 -0.00025 -0.00001 -0.00016 0.00027 0.00025 0.00011 -0.00031 -0.00033 -0.00047 -0.00111 -0.00062 -0.00046 0.00003 0.00002 -0.00071 -0.00045 -0.00118 0.00109 0.00033 0.00156 0.00080 -0.00034 -0.00005 0.00033 0.00062 0.00000 -0.00012 0.00069 0.00057 0.00000 0.00025 -0.00030 -0.00006 0.00069 0.00022 0.00081 0.00034 0.00035 0.00017 0.00010 -0.00007 -0.00105 -0.00023 -0.00058 0.00023 -0.00079 0.00005 0.00003 -0.00003 -0.00002 -0.00011 0.00003 0.00007 0.00021 -0.00003 -0.00009 0.00001 -0.00008 0.00000 -0.00001 -0.00017 0.00001 -0.00010 -0.00002 0.00000 -0.00012 0.00013 -0.00002 -0.00003 -0.00003 0.00013 -0.00018 -0.00019 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00006 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00016 0.00005 0.00020 -0.00015 -0.00016 0.00009 0.00011 0.00001 0.00012 0.00029 -0.00021 0.00011 -0.00017 -0.00003 -0.00001 0.00015 -0.00011 -0.00002 0.00047 0.00011 -0.00031 -0.00011 -0.00017 0.00000 -0.00001 -0.00023 0.00017 -0.00008 0.00010 0.00005 -0.00005 -0.00002 0.00007 0.00009 0.00012 -0.00004 -0.00002 -0.00011 -0.00005 0.00058 0.00019 -0.00076 0.00004 0.00001 -0.00004 -0.00015 -0.00018 0.00034 -0.00001 -0.00006 0.00007 0.00003 0.00010 -0.00013 0.00006 -0.00001 -0.00004 -0.00011 0.00006 0.00005 -0.00006 0.00020 -0.00015 -0.00030 0.00043 -0.00062 -0.00023 -0.00104 -0.00044 0.00083 0.00013 0.00087 0.00065 0.00076 0.00042 0.00020 0.00031 -0.00034 -0.00008 -0.00011 0.00002 0.00028 0.00025 0.00037 0.00027 0.00027 -0.00005 -0.00015 -0.00015 0.00061 0.00046 0.00039 0.00071 0.00055 0.00048 0.00060 0.00044 0.00037 0.00008 0.00096 -0.00016 0.00072 0.00005 0.00093 -0.00091 -0.00054 -0.00071 -0.00073 -0.00035 -0.00053 -0.00060 -0.00023 -0.00040 -0.00031 -0.00065 -0.00058 -0.00118 -0.00152 -0.00145 -0.00139 -0.00041 -0.00042 0.00057 -0.00021 -0.00111 -0.00115 -0.00204 -0.00048 -0.00121 0.00045 -0.00028 -0.00015 -0.00027 0.00068 0.00055 -0.00003 -0.00006 0.00063 0.00060 -0.00033 -0.00008 -0.00021 0.00004 0.00069 0.00014 0.00071 0.00017 0.00066 0.00022 0.00041 -0.00003 -0.00101 -0.00023 -0.00047 0.00032 3.44614 3.38271 3.44564 3.38393 2.79659 2.81624 2.78714 2.92924 2.87019 2.08005 2.10423 2.90950 2.08996 2.09144 2.87633 2.61307 2.09026 2.12563 2.12992 2.08256 2.79443 2.80014 2.08751 2.08765 2.11794 2.63348 2.63102 2.72197 2.06604 2.72338 2.06589 2.61989 2.06495 2.61945 2.06497 2.05742 2.05745 1.58038 1.58026 1.96586 1.96681 1.94282 1.94342 1.94308 1.87733 1.95193 1.87377 1.86979 1.92067 1.91846 1.91920 1.90157 1.91614 1.88741 1.96496 2.16581 2.15221 1.92478 1.89083 1.94493 1.92725 1.90306 1.87244 1.93399 1.93139 1.88412 1.90416 1.93587 1.87349 2.13019 2.12182 2.03117 1.91332 1.91543 1.97750 1.88574 1.88478 1.88463 2.10127 1.91611 2.26572 2.10640 1.91709 2.25957 1.99905 2.12828 2.15513 1.99852 2.12516 2.15896 1.97750 2.15673 2.14886 1.97803 2.15683 2.14825 1.95173 2.07951 2.25189 1.95086 2.07952 2.25274 -3.13359 -0.00543 0.00387 3.13442 -3.13199 -0.00565 0.00495 3.13531 -1.04071 3.13137 1.07540 3.02665 0.91555 -1.14043 0.99902 -1.11562 3.12208 -3.05562 1.11291 -0.93257 -0.98361 -3.05211 1.12308 3.07155 1.00305 -1.10495 -0.92452 1.16982 -3.03740 -3.11575 -1.02141 1.05456 1.12396 -3.06489 -0.98892 0.90274 -2.25971 3.08904 -0.07341 -1.14790 1.97284 0.98628 3.07549 -1.15457 -1.11826 0.97094 3.02407 3.10099 -1.09299 0.96013 -0.92354 1.20710 -3.01592 2.23872 -1.91383 0.14633 -2.94536 0.19345 0.17319 -2.97119 -2.33779 0.82026 0.80644 -2.31869 -2.23298 0.92719 0.90598 -2.21703 0.00580 -3.09611 3.13230 0.03040 0.00512 -3.10232 3.12973 0.02229 -0.00301 -3.12929 3.09820 -0.02807 -0.00146 -3.12984 3.10523 -0.02315 -0.00138 -3.13055 3.12498 -0.00420 -0.00305 -3.13200 3.12540 -0.00355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000026 0.006673 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.714472e-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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 11 17 12 18 7 8 10 5 6 19 20 7 21 22 8 9 23 24 25 26 11 12 27 28 29 13 14 15 30 16 31 17 32 18 33 34 35 1.824 1.79 1.8233 1.7907 1.4799 1.4904 1.4749 1.5501 1.5187 1.1007 1.1136 1.5396 1.106 1.1067 1.5221 1.3829 1.1061 1.1249 1.1271 1.102 1.4788 1.4817 1.1047 1.1047 1.1208 1.3935 1.3924 1.4405 1.0933 1.4412 1.0932 1.3864 1.0927 1.3862 1.0927 1.0888 1.0888 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 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 11 12 7 7 8 5 5 5 6 6 19 4 4 4 7 7 21 4 4 8 3 3 3 5 5 23 3 3 3 6 6 25 6 6 11 3 3 3 27 27 28 1 1 9 2 2 9 11 11 15 12 12 16 13 13 17 14 14 18 1 1 15 2 2 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 18 8 10 10 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 5 23 24 23 24 24 6 25 26 25 26 26 11 12 12 27 28 29 28 29 29 9 13 13 9 14 14 15 30 30 16 31 31 17 32 32 18 33 33 15 34 34 16 35 35 90.5467 90.5423 112.6263 112.6873 111.3039 111.3585 111.339 107.5582 111.8312 107.3581 107.1245 110.0296 109.9318 109.9553 108.9616 109.7883 108.1414 112.5752 124.0985 123.3139 110.2552 108.3302 111.4537 110.4292 109.0475 107.2832 110.8095 110.674 107.9425 109.1053 110.9115 107.3399 122.0535 121.5726 116.3736 109.6198 109.7388 113.3044 108.0464 107.9963 107.9845 120.3605 109.7738 129.8596 120.6856 109.8407 129.4661 114.546 121.9518 123.4602 114.5075 121.7662 123.6952 113.3005 123.5659 123.1277 113.3292 123.5779 123.088 111.8317 119.1436 129.0208 111.7793 119.1363 129.081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 17 17 11 11 18 18 12 12 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 4 9 9 9 4 4 8 8 6 6 12 12 6 6 11 11 1 1 9 9 2 2 9 9 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 17 17 12 12 18 18 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 13 15 34 9 14 16 35 5 23 24 5 23 24 6 25 26 6 25 26 27 28 29 27 28 29 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 11 12 11 12 1 13 1 13 2 14 2 14 15 30 15 30 16 31 16 31 17 32 17 32 18 33 18 33 1 34 1 34 2 35 2 -179.5244 -0.3354 0.2574 179.6023 -179.3906 -0.2983 0.2361 179.6326 -59.6782 179.3775 61.5721 173.3901 52.4459 -65.3595 57.2592 -63.9163 178.8883 -175.0756 63.749 -53.4465 -56.3778 -174.8884 64.332 175.99 57.4794 -63.3002 -53.0063 66.9995 -174.0521 -178.5596 -58.5539 60.3945 64.3637 -175.6305 -56.6821 51.7185 -129.5268 176.998 -4.2473 -65.7728 112.9819 56.5621 176.2433 -66.1112 -64.0299 55.6514 173.2968 177.708 -62.6107 55.0347 -52.8975 69.1991 -172.7663 128.3365 -109.5669 8.4677 -168.6771 11.1071 9.9469 -170.2689 -133.9335 47.0608 46.2717 -132.734 -127.9125 53.1935 51.8834 -127.0106 0.3406 -177.3783 179.4288 1.7099 0.2953 -177.7461 179.2842 1.2428 -0.1538 -179.2907 177.5262 -1.6107 -0.123 -179.3346 177.8756 -1.336 -0.1165 -179.3801 179.0247 -0.2389 -0.1166 -179.4375 179.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.29719999999986 AuxInfo=1/0/N:10,5,15,16,4,13,14,7,17,18,8,6,11,12,9,3,1,2/E:(3,4)(6,7)(9,10)(13,14)(17,18)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SSNCCC3CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s6;s3;s1s9;s2s9;s11;s12;s13;s14;s1s15;s2s16;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.957699 0.000000 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4.016795 8.656920 4.731968 2.567686 5.835398 2.362347 6.633555 1.386185 6.324530 0.000000 5.451928 3.855715 3.919347 1.100730 2.203628 2.182078 3.499835 3.492805 2.707319 5.365022 4.174318 2.575072 5.088091 2.613958 6.441066 3.600508 6.718894 4.183944 0.000000 6.049300 4.870199 3.311829 1.113557 2.164275 2.134396 2.777544 2.794557 3.207540 4.538894 4.419040 3.745344 4.887874 4.222379 6.322524 5.275344 6.937789 5.638432 1.781416 0.000000 5.941966 5.790438 2.750359 2.189691 1.106000 2.843210 2.168023 3.358903 3.740791 4.078359 4.971921 4.057659 5.923338 3.720500 7.127413 4.955897 7.256208 5.960791 2.537288 3.087205 0.000000 7.226661 6.379451 3.433680 2.190544 1.106738 3.487775 2.179239 3.936330 4.612217 4.626893 5.944866 4.897753 6.696972 4.683378 8.044709 5.726649 8.407576 6.581351 2.549619 2.473939 1.791746 0.000000 7.279156 7.706499 2.107890 3.498962 2.186964 3.929192 1.106110 3.413055 5.191588 2.637472 6.104213 6.015973 6.616144 6.029367 7.773252 7.341171 8.178875 8.210637 4.356826 3.796515 2.483283 2.541179 0.000000 7.138443 7.109388 2.161767 2.817686 2.183178 3.336433 1.124888 2.773442 4.718993 2.795064 5.630869 5.651704 5.906141 5.977968 7.189054 7.248708 7.849438 7.864278 3.823138 2.597190 3.093407 2.480087 1.796712 0.000000 5.267793 5.728910 2.162785 2.856741 3.402526 2.170297 2.784097 1.127116 3.212378 2.755853 3.594766 4.539549 3.469228 5.417809 4.728573 6.715923 5.593180 6.971135 3.858831 2.660951 4.085160 4.208799 3.771581 2.611643 0.000000 3.886695 5.465521 2.108930 3.483258 3.922923 2.174553 3.403697 1.102043 2.682758 2.620655 2.569629 4.142511 2.596763 5.015582 3.608523 6.382459 4.212303 6.696116 4.330992 3.814162 4.147526 4.965732 4.207313 3.768229 1.795911 0.000000 7.012077 8.502937 2.118892 4.917507 4.073147 4.591341 2.685818 3.404739 5.661864 1.104674 6.025094 6.841057 6.210325 7.140051 7.054070 8.566842 7.498138 9.310394 5.914240 5.200514 4.203367 4.764436 2.384430 3.132655 3.773238 3.623732 0.000000 5.742335 7.723317 2.120452 4.909773 4.589837 4.062087 3.409455 2.676995 4.858398 1.104749 4.819031 6.214105 4.777158 6.788916 5.440559 8.223938 5.939238 8.771074 5.901315 5.206285 4.721616 5.514195 3.634959 3.810107 3.099285 2.369450 1.787987 0.000000 6.887455 8.112340 2.177002 4.639237 4.252171 4.211607 2.811013 2.784506 5.335362 1.120783 5.583267 6.667970 5.432511 7.266797 6.348127 8.673842 7.097953 9.184944 5.732647 4.583035 4.757922 4.936174 3.072874 2.682217 2.618838 3.044298 1.800415 1.800341 0.000000 3.700284 4.595496 4.458907 4.463707 5.572176 3.185004 5.410801 3.009882 2.927402 4.980154 2.179388 4.145212 1.093313 5.460024 2.237655 6.499542 3.389822 6.263032 4.999143 4.443204 5.971103 6.467989 6.406408 5.436745 2.878024 2.573002 6.060875 4.704045 5.006691 0.000000 4.457559 3.699003 4.709085 3.166175 3.543941 3.225337 4.754383 4.497730 2.917683 6.109109 4.082905 2.176366 5.416462 1.093231 6.419687 2.240582 6.142172 3.391716 2.613679 4.209726 2.918653 4.126870 5.314428 5.550365 5.350688 4.889180 6.496904 6.342819 6.859844 5.841399 0.000000 3.695640 5.950396 6.356336 6.868721 7.849734 5.425542 7.590241 5.125997 4.795710 6.546924 3.409847 5.806454 2.238247 7.067400 1.092733 7.966702 2.184489 7.593996 7.325443 7.019909 8.025642 8.845724 8.451591 7.764333 5.212473 4.248471 7.551803 5.861461 6.683722 2.647608 7.478445 0.000000 5.817465 3.695311 7.286341 5.193439 5.804856 5.438164 7.194766 6.884563 4.794934 8.714553 5.779839 3.408990 7.084636 2.238969 7.946767 1.092741 7.507640 2.183911 4.244615 5.999569 5.307755 6.072117 7.772806 7.848583 7.585997 7.251272 9.132970 8.937838 9.395011 7.550337 2.652102 8.995326 0.000000 2.507546 5.772694 7.095780 7.511899 8.369727 6.048480 8.373530 6.099962 5.042833 7.477959 3.628287 5.632338 3.417950 6.587026 2.237885 7.304323 1.088753 7.024614 7.741356 8.017498 8.193779 9.422074 9.114868 8.869959 6.629530 5.182456 8.302972 6.706141 7.978680 4.404160 6.962870 2.669954 8.185892 0.000000 5.714519 2.508106 8.351782 6.059245 7.182347 6.025928 8.442674 7.495422 5.047579 9.732168 5.659551 3.628086 6.681137 3.418946 7.386984 2.238261 7.041855 1.088765 5.145902 6.566420 6.994050 7.530956 9.260735 8.874740 7.966326 7.726980 10.395345 9.839392 10.237192 7.101569 4.406819 8.299779 2.670049 7.659918 0.000000 0.4150952 0.2890211 0.1903579 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55705 LenC2= 10106 LenP2D= 31848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.94D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1431.04095856593 -1431.13985538706 -0.098896821133 -1431.49092182988 -0.351066442821 -1431.49202487453 -0.001103044648 -1431.52839622808 -0.036371353553 -1431.52926522605 -0.000868997970 -1431.52948778746 -0.000222561405 -1431.52951332502 -0.000025537562 -1431.52951601164 -0.000002686621 -1431.52949008458 0.000025927059 -1431.52949052682 -0.000000442241 -1431.52949041933 0.000000107496 -1431.52949060187 -0.000000182543 -1431.52949061606 -0.000000014188 -1431.52949061674 -0.000000000678 -1431.52949061685 -0.000000000112 -1431.52949061685 -0.000000000003 -1431.52949062 17 1.427848640095e+03 -6.506813214869e+03 2.078307801245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206515. IVT= 180540 IEndB= 180540 NGot= 4160749568 MDV= 3807706134 LenX= 3807706134 LenY= 3807652793 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.14954202e-01 -3.37023816e-01 -3.35737058e-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 16 16 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 0.008594131 -0.005731682 0.058270844 -0.010267625 0.006771972 -0.057498053 0.002265069 -0.003480075 0.007251630 0.006433409 -0.003428483 -0.002489469 0.006895181 -0.003341795 0.000896822 0.015927657 -0.014727688 -0.000103140 -0.008295634 -0.003481573 0.013021865 0.000426931 -0.003205624 0.002755917 0.011387270 -0.005503900 -0.002890603 0.000962413 0.004675691 0.009825578 -0.018629069 -0.031895763 -0.020421429 0.030498252 0.024163953 0.017722910 -0.002232983 0.018708510 -0.016885629 -0.012279557 -0.007845778 0.020338158 0.000489608 0.011923624 -0.004982022 -0.009048026 -0.005650629 0.006773897 0.003944159 0.039779146 -0.002692899 -0.034701122 -0.018742379 0.009852507 -0.009029321 0.005117002 0.000643121 0.002921421 -0.003075569 -0.008461681 -0.000088971 0.002323620 0.005049597 0.001059701 -0.007253715 -0.001361514 0.006313621 0.000303248 0.003649893 0.003860290 -0.003939378 -0.014951400 0.004145299 -0.003076053 -0.016959896 -0.004747990 0.006025435 0.002951103 0.003043599 -0.004219404 0.003412040 -0.001510151 0.006312769 0.000080921 0.006498586 -0.001207689 -0.013928098 -0.001514922 -0.003082850 -0.004690894 0.003963116 0.001474477 0.004067143 0.000084636 0.005800955 -0.003632934 -0.004120498 -0.002852835 0.004563711 0.001196623 0.004364522 0.002685713 -0.004445101 -0.002002063 -0.001863710 0.058270844 0.013145010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1431.57038858723 -1431.57041511136 -0.000026524134 -1431.57041466719 0.000000444166 -1431.57041535537 -0.000000688177 -1431.57041549063 -0.000000135262 -1431.57041551512 -0.000000024489 -1431.57041551559 -0.000000000464 -1431.57041551566 -0.000000000077 -1431.57041551562 0.000000000047 -1431.57041552 9 1.426138864116e+03 -6.417207398584e+03 2.034558486829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206515. IVT= 180540 IEndB= 180540 NGot= 4160749568 MDV= 3807706134 LenX= 3807706134 LenY= 3807652793 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74107 1.22730 0.97841 1.00671 1.09351 0.86599 1.80417 1.79084 1.80010 0.20983 0.21136 0.21015 0.77411 0.61015 0.72674 0.76995 0.31141 0.61417 0.74107 1.22731 0.97835 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0.16125 1.17438 0.81408 0.75147 0.52141 0.91415 0.83723 0.86440 0.09563 0.15508 0.15574 1.17440 0.81423 0.75653 0.45807 0.81860 0.91705 0.87726 0.18534 0.08850 0.06278 1.17441 0.81423 0.75712 0.45485 0.89346 0.85545 0.86329 0.01109 0.18510 0.13817 1.17444 0.81419 0.75582 0.64103 0.83877 0.87657 0.87897 0.25444 0.14776 0.14146 1.17444 0.81419 0.75591 0.63963 0.93306 0.82004 0.84096 0.19290 0.18598 0.16525 0.51415 0.21827 0.50894 0.28574 0.51210 0.27080 0.51353 0.28659 0.51658 0.26470 0.50965 0.32019 0.50680 0.31687 0.51475 0.21798 0.51329 0.26124 0.51307 0.25796 0.50862 0.30613 0.51223 0.22859 0.51153 0.22416 0.51176 0.24553 0.51164 0.24548 0.50751 0.23097 0.50750 0.23129 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 S S 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 0.254051 0.249051 -0.068490 -0.575409 -0.388045 0.373564 -0.371071 -0.554333 0.327611 -0.623350 -0.295897 -0.306214 -0.286010 -0.283576 -0.152766 -0.147178 -0.523445 -0.522360 0.267587 0.205319 0.217101 0.199873 0.218721 0.170156 0.176328 0.267278 0.225464 0.228970 0.185259 0.259185 0.264306 0.242711 0.242881 0.261514 0.261213 0.00000 5.99141489e-01 -3.64807146e-01 -3.30076001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5229 -0.9272 -0.8390 1.9705 -113.6601 -110.6666 -122.0478 2.1345 -5.0338 -3.4435 1.7981 4.7916 -6.5896 2.1345 -5.0338 -3.4435 73.5380 -12.8073 -9.4767 32.2395 -45.7146 2.3446 33.8364 -19.8799 6.5031 1.0854 -3934.7711 -2863.3983 -566.2895 302.2353 107.5035 170.7620 35.8646 59.4478 20.6954 -1241.9444 -830.0064 -588.7400 -16.4557 -30.0476 90.7579 0 -1431.5704155 5.889E-9 5.404E-5 1.3368262,3.5624121,-4.8992383,1.5869408,-3.7424966,-2.5601585 C01 [X(C15H17N1S2)] 0.5991415 -0.3648071 -0.330076 @ 0.000084517 -0.000092717 -0.000090882 -0.000092497 0.000049105 -0.000036049 0.000014517 0.000008246 -0.000113708 -0.000071818 -0.000054227 0.000000982 0.000000799 -0.000050051 -0.000027128 -0.000075163 0.000096853 -0.000025156 -0.000002759 0.000003054 0.000058376 -0.000021569 0.000019714 0.000055523 0.000166169 -0.000020391 -0.000139826 0.000003234 0.000003694 0.000022372 -0.000146506 0.000067473 0.000217935 0.000040353 -0.000099708 0.000202235 0.000063390 0.000056801 -0.000060347 0.000009793 0.000052177 -0.000083458 0.000018717 -0.000102318 0.000018525 -0.000013922 0.000043494 -0.000002613 -0.000012710 0.000060269 -0.000031164 0.000016967 -0.000038384 -0.000011109 0.000010082 -0.000007009 0.000008234 -0.000001306 0.000013075 0.000021375 0.000017024 0.000007274 -0.000029399 -0.000000971 -0.000009051 0.000006046 -0.000000640 -0.000017470 -0.000002048 -0.000024062 0.000018458 0.000031314 0.000005035 -0.000009060 0.000009212 -0.000012495 0.000017614 -0.000019515 0.000009647 0.000006941 -0.000017593 0.000019410 -0.000004363 -0.000008956 -0.000002661 -0.000003338 0.000001497 -0.000020857 -0.000014753 0.000002126 0.000004756 0.000004635 -0.000001089 0.000010075 0.000002625 0.000012533 0.000003334 0.000006727 0.000014302 -0.000001781 -0.000011046 -0.000000962 0.000003902 -0.000004345 0.000018416 258.29719999999986 AuxInfo=1/0/N:10,5,15,16,4,13,14,7,17,18,8,6,11,12,9,3,1,2/E:(3,4)(6,7)(9,10)(13,14)(17,18)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SSNCCC3CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s6;s3;s1s9;s2s9;s11;s12;s13;s14;s1s15;s2s16;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000005484 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.29719999999986 0 1 AuxInfo=1/0/N:10,5,15,16,4,13,14,7,17,18,8,6,11,12,9,3,1,2/E:(3,4)(6,7)(9,10)(13,14)(17,18)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SSNCCC3CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s6;s3;s1s9;s2s9;s11;s12;s13;s14;s1s15;s2s16;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29816.inp" -scrdir="/scratch/" chk=000005484-Freq.chk nprocshared=8 mem=31GB #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 000005484 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 32 32 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 31.9720718 31.9720718 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 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 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| 0.000214 0.000064 0.043997 0.012371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.772526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.9396052221 230 524 230 73 73 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 35 35 35 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 0 258.29719999999986 AuxInfo=1/0/N:10,5,15,16,4,13,14,7,17,18,8,6,11,12,9,3,1,2/E:(3,4)(6,7)(9,10)(13,14)(17,18)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SSNCCC3CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s6;s3;s1s9;s2s9;s11;s12;s13;s14;s1s15;s2s16;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.829873 0.000000 5.450098 6.428246 0.000000 5.365859 4.442554 2.914003 0.000000 6.215537 5.790393 2.477546 1.550051 0.000000 4.029481 3.994141 2.479857 1.518727 2.534547 0.000000 6.519915 6.759539 1.479904 2.531386 1.539633 2.924091 0.000000 4.516503 5.337237 1.490350 2.529458 2.943019 1.522092 2.471500 0.000000 2.870672 2.877055 3.629820 2.563919 3.697375 1.382870 4.249316 2.557572 0.000000 6.240010 7.698993 1.474878 4.323489 3.809008 3.794383 2.459492 2.448183 4.843894 0.000000 1.824041 3.326992 4.224587 3.919027 4.957586 2.503962 5.195712 3.011688 1.478811 5.116909 0.000000 3.272328 1.823337 4.796278 3.019950 4.179095 2.500681 5.137525 3.917210 1.481703 6.129566 2.515760 0.000000 2.643639 4.223792 4.600191 4.662004 5.723778 3.233568 5.675055 3.239546 2.601967 5.188736 1.393508 3.743700 0.000000 4.109546 2.643217 5.202266 3.320262 4.113685 3.252519 5.319937 4.679033 2.599387 6.610658 3.710491 1.392370 5.027358 0.000000 2.640458 5.053752 5.693737 6.048489 7.032287 4.580068 6.907390 4.462912 3.823896 6.072241 2.384271 4.794301 1.440510 6.017679 0.000000 4.941260 2.640105 6.624759 4.503890 5.335254 4.584582 6.648465 6.056064 3.824170 8.044107 4.778753 2.383354 6.048224 1.441159 6.933888 0.000000 1.790024 4.968182 6.153427 6.461914 7.366286 4.995381 7.388189 5.080865 4.012555 6.624669 2.567804 4.713507 2.361579 5.757762 1.386386 6.572744 0.000000 4.900869 1.790711 7.274972 5.056564 6.164022 4.978571 7.394929 6.450766 4.016795 8.656920 4.731968 2.567685 5.835398 2.362347 6.633554 1.386185 6.324530 0.000000 5.451929 3.855715 3.919347 1.100730 2.203629 2.182079 3.499836 3.492806 2.707319 5.365023 4.174318 2.575072 5.088092 2.613957 6.441066 3.600508 6.718895 4.183943 0.000000 6.049300 4.870198 3.311829 1.113557 2.164275 2.134396 2.777544 2.794557 3.207540 4.538894 4.419040 3.745343 4.887873 4.222379 6.322524 5.275344 6.937789 5.638432 1.781416 0.000000 5.941965 5.790438 2.750358 2.189692 1.106000 2.843210 2.168024 3.358904 3.740791 4.078359 4.971921 4.057659 5.923338 3.720499 7.127413 4.955897 7.256208 5.960791 2.537288 3.087206 0.000000 7.226661 6.379451 3.433680 2.190545 1.106739 3.487775 2.179239 3.936331 4.612217 4.626894 5.944866 4.897753 6.696972 4.683378 8.044709 5.726649 8.407576 6.581351 2.549619 2.473939 1.791747 0.000000 7.279156 7.706499 2.107891 3.498963 2.186964 3.929192 1.106110 3.413056 5.191589 2.637472 6.104213 6.015973 6.616144 6.029367 7.773252 7.341171 8.178875 8.210637 4.356827 3.796515 2.483283 2.541179 0.000000 7.138443 7.109387 2.161767 2.817686 2.183179 3.336433 1.124888 2.773442 4.718993 2.795064 5.630868 5.651704 5.906141 5.977967 7.189054 7.248708 7.849438 7.864278 3.823139 2.597190 3.093408 2.480088 1.796712 0.000000 5.267793 5.728910 2.162785 2.856741 3.402527 2.170297 2.784097 1.127116 3.212378 2.755853 3.594767 4.539550 3.469228 5.417809 4.728574 6.715924 5.593181 6.971135 3.858832 2.660950 4.085160 4.208799 3.771581 2.611643 0.000000 3.886695 5.465521 2.108930 3.483258 3.922923 2.174553 3.403698 1.102043 2.682758 2.620656 2.569630 4.142512 2.596763 5.015582 3.608523 6.382460 4.212303 6.696117 4.330993 3.814162 4.147526 4.965733 4.207314 3.768229 1.795911 0.000000 7.012077 8.502936 2.118893 4.917508 4.073147 4.591340 2.685818 3.404739 5.661864 1.104674 6.025094 6.841057 6.210325 7.140050 7.054071 8.566842 7.498138 9.310394 5.914241 5.200514 4.203367 4.764436 2.384430 3.132655 3.773238 3.623733 0.000000 5.742335 7.723316 2.120452 4.909773 4.589837 4.062086 3.409455 2.676995 4.858398 1.104749 4.819031 6.214106 4.777159 6.788915 5.440559 8.223939 5.939238 8.771074 5.901315 5.206284 4.721615 5.514195 3.634959 3.810106 3.099285 2.369450 1.787987 0.000000 6.887455 8.112340 2.177002 4.639238 4.252172 4.211607 2.811013 2.784506 5.335362 1.120782 5.583267 6.667970 5.432512 7.266797 6.348127 8.673843 7.097953 9.184944 5.732648 4.583035 4.757922 4.936175 3.072875 2.682217 2.618838 3.044298 1.800415 1.800341 0.000000 3.700283 4.595495 4.458907 4.463706 5.572176 3.185003 5.410801 3.009882 2.927401 4.980154 2.179388 4.145212 1.093313 5.460024 2.237655 6.499542 3.389822 6.263031 4.999143 4.443204 5.971103 6.467988 6.406408 5.436745 2.878024 2.573002 6.060876 4.704045 5.006691 0.000000 4.457559 3.699002 4.709084 3.166175 3.543941 3.225337 4.754383 4.497730 2.917683 6.109109 4.082904 2.176365 5.416462 1.093231 6.419687 2.240583 6.142171 3.391716 2.613678 4.209726 2.918652 4.126870 5.314428 5.550365 5.350688 4.889180 6.496903 6.342819 6.859843 5.841398 0.000000 3.695641 5.950395 6.356335 6.868721 7.849734 5.425541 7.590240 5.125997 4.795710 6.546924 3.409847 5.806454 2.238247 7.067400 1.092733 7.966703 2.184489 7.593996 7.325443 7.019908 8.025641 8.845724 8.451591 7.764332 5.212473 4.248471 7.551803 5.861461 6.683722 2.647607 7.478444 0.000000 5.817465 3.695311 7.286340 5.193439 5.804856 5.438164 7.194767 6.884564 4.794934 8.714554 5.779840 3.408990 7.084636 2.238970 7.946767 1.092741 7.507641 2.183911 4.244615 5.999569 5.307755 6.072117 7.772805 7.848583 7.585998 7.251273 9.132970 8.937838 9.395012 7.550337 2.652103 8.995326 0.000000 2.507547 5.772695 7.095780 7.511899 8.369727 6.048480 8.373530 6.099962 5.042834 7.477960 3.628287 5.632339 3.417950 6.587026 2.237885 7.304324 1.088753 7.024614 7.741357 8.017498 8.193779 9.422074 9.114869 8.869959 6.629530 5.182456 8.302973 6.706141 7.978680 4.404160 6.962870 2.669954 8.185893 0.000000 5.714519 2.508107 8.351782 6.059245 7.182347 6.025929 8.442674 7.495422 5.047579 9.732168 5.659550 3.628086 6.681137 3.418947 7.386984 2.238261 7.041855 1.088765 5.145902 6.566420 6.994050 7.530957 9.260735 8.874741 7.966327 7.726981 10.395345 9.839392 10.237193 7.101569 4.406819 8.299779 2.670049 7.659919 0.000000 C15H17NS2 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 0 258.29719999999986 AuxInfo=1/0/N:10,5,15,16,4,13,14,7,17,18,8,6,11,12,9,3,1,2/E:(3,4)(6,7)(9,10)(13,14)(17,18)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SSNCCC3CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s6;s3;s1s9;s2s9;s11;s12;s13;s14;s1s15;s2s16;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4150952 0.2890211 0.1903579 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55705 LenC2= 10106 LenP2D= 31848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.94D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1431.12306441289 -1431.14572013434 -0.022655721447 -1431.49639606043 -0.350675926096 -1431.50309921121 -0.006703150782 -1431.56402882165 -0.060929610432 -1431.56927411999 -0.005245298345 -1431.56999926604 -0.000725146052 -1431.57005984924 -0.000060583201 -1431.57007905136 -0.000019202111 -1431.57039332809 -0.000314276736 -1431.57039383686 -0.000000508770 -1431.57039364649 0.000000190371 -1431.57039395846 -0.000000311969 -1431.57039398966 -0.000000031203 -1431.57039399173 -0.000000002071 -1431.57039399202 -0.000000000288 -1431.57039399204 -0.000000000018 -1431.57039399206 -0.000000000020 -1431.57039399 18 1.426139067694e+03 -6.417207658308e+03 2.034558591400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206895. IVT= 180920 IEndB= 180920 NGot= 4160749568 MDV= 3807705754 LenX= 3807705754 LenY= 3807652413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036370. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 5.00D+02 1.56D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.89D+02 2.49D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 9.48D-01 9.88D-02. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 8.65D-04 2.98D-03. 66 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.78D-07 2.57D-05. 8 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.12D-11 2.88D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.88D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 497 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.101 -2.634 227.930 -10.010 -16.196 146.220 428.498 -20.068 414.178 -35.121 -56.478 316.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2054.199S 2017-04-14T03:56:08.000+02:00 -88.10951 -88.10946 -13.98804 -9.93562 -9.93499 -9.92565 -9.92516 -9.92505 -9.91968 -9.91839 -9.91701 -9.90926 -9.90860 -9.90825 -9.90729 -9.90657 -9.89628 -9.89459 -7.71099 -7.71090 -5.73279 -5.73271 -5.72804 -5.72794 -5.72282 -5.72272 -0.84130 -0.80738 -0.79555 -0.74616 -0.70682 -0.67427 -0.66656 -0.66450 -0.65239 -0.62442 -0.60719 -0.55912 -0.54153 -0.51230 -0.50263 -0.49327 -0.48909 -0.46622 -0.45608 -0.44700 -0.41939 -0.40357 -0.39571 -0.39037 -0.38193 -0.36666 -0.36086 -0.35749 -0.35442 -0.35031 -0.34810 -0.33887 -0.33702 -0.32849 -0.32198 -0.31587 -0.30189 -0.29947 -0.29379 -0.28849 -0.27739 -0.24144 -0.22583 -0.21786 -0.20933 -0.18249 -0.16122 -0.06740 -0.05083 -0.01509 0.00818 0.01215 0.01963 0.04077 0.05770 0.07413 0.08199 0.08829 0.10381 0.10793 0.11608 0.11921 0.12814 0.13235 0.13399 0.14124 0.14576 0.15100 0.15555 0.16708 0.16891 0.17248 0.17547 0.18644 0.19425 0.19889 0.20610 0.21322 0.22237 0.22810 0.23567 0.24198 0.25077 0.25577 0.26456 0.26783 0.27534 0.27998 0.28427 0.29251 0.30085 0.30273 0.30747 0.30991 0.31736 0.33350 0.33955 0.34760 0.34955 0.35614 0.36343 0.36578 0.37560 0.38019 0.38322 0.38439 0.39183 0.40242 0.40888 0.41736 0.42639 0.43129 0.44036 0.44782 0.44975 0.45701 0.47867 0.49138 0.49264 0.50288 0.51635 0.51904 0.52954 0.54653 0.55232 0.56214 0.58126 0.58576 0.59885 0.60277 0.61420 0.62136 0.63301 0.63569 0.65562 0.66713 0.68431 0.70545 0.76265 0.77603 0.78820 0.81692 0.83348 0.84498 0.86449 0.87184 0.88003 0.88538 0.90011 0.91452 0.92032 0.94914 0.96717 0.98360 0.98852 1.02542 1.02780 1.04738 1.06782 1.10014 1.12558 1.13020 1.13982 1.14622 1.15947 1.17949 1.19735 1.21325 1.22317 1.23323 1.24524 1.27318 1.31634 1.35025 1.38815 1.39797 1.47414 1.57586 5.07609 5.12512 5.13659 5.14493 5.23009 5.26553 7.43032 7.49446 22.33969 22.42271 22.46670 22.52758 22.55104 22.57585 22.58468 22.63130 22.64291 22.64837 22.65372 22.69824 22.73421 22.73708 22.78411 31.54740 191.68960 191.76073 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 S S 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 0.253914 0.248979 -0.068489 -0.575206 -0.388220 0.373535 -0.371041 -0.554310 0.327778 -0.623304 -0.295703 -0.306336 -0.286123 -0.283528 -0.152813 -0.147196 -0.523380 -0.522314 0.267588 0.205207 0.217116 0.199878 0.218739 0.170147 0.176292 0.267257 0.225453 0.228960 0.185255 0.259217 0.264308 0.242719 0.242885 0.261525 0.261208 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S N C C C C C C C C C C C C C C C 0.253914 0.248979 -0.068489 -0.102410 0.028774 0.373535 0.017845 -0.110760 0.327778 0.016365 -0.295703 -0.306336 -0.026906 -0.019220 0.089906 0.095689 -0.261855 -0.261106 0.00000 6.92915296e-01 -1.41061286e-01 -3.17962183e-01 2.37101170e+02 -2.63388877e+00 2.27929844e+02 -1.00100928e+01 -1.61960241e+01 1.46220432e+02 -4.9952 0.0025 0.0032 0.0033 6.8516 8.5203 26.8949 40.4674 53.1387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8048 40.4456 53.1290 62.8012 70.7125 79.8450 136.7876 159.2213 213.8916 216.1111 225.4483 246.4786 261.6264 306.4556 321.5437 345.9196 383.8897 418.5720 436.5626 462.6512 479.6112 511.9369 553.8437 570.9008 576.3963 611.8916 636.1169 674.8895 686.9927 698.0589 699.0728 709.7234 757.3770 782.0942 807.2002 830.3694 834.5715 841.7251 850.3850 873.3648 905.0947 907.6571 911.9753 935.2258 984.3884 1014.4238 1036.5827 1041.9358 1062.9051 1067.0874 1084.5829 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