Gaussian 09 GINC-KIMIK2031 CBGUSER 000050949 EM64L-G09RevD.01 16-May-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 270.1970999999998 0 1 AuxInfo=1/0/N:10,11,19,16,17,15,9,8,12,14,13,18,7,6,3,4,5,2,1/E:(1,2)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:36SOO1O1OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s8;s8;s8;s2;s1;s13;s12s14;s12;s13s16;s5s6s14;s5;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s17;s16;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19178.inp" -scrdir="/scratch/" chk=000050949.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 000050949 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 32 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 5 5 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 19 19 19 3 4 7 13 9 12 18 19 18 32 33 9 10 11 20 21 22 23 24 25 26 27 28 15 16 14 17 15 18 29 17 31 30 34 35 36 1.4548 1.4548 1.7077 1.7508 1.4216 1.3706 1.3672 1.4317 1.2367 1.0272 1.0274 1.5311 1.5302 1.5271 1.0976 1.0983 1.097 1.0952 1.0953 1.0949 1.0951 1.0951 1.0955 1.3902 1.39 1.3948 1.3948 1.3949 1.457 1.0873 1.3949 1.0857 1.0863 1.0939 1.094 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 9 18 1 1 32 9 9 9 10 10 11 2 2 2 8 8 21 8 8 8 23 23 24 8 8 8 26 26 27 2 2 15 1 1 14 13 13 15 12 12 14 12 12 17 13 13 16 5 5 6 5 5 5 34 34 35 1 1 1 1 1 1 2 5 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 4 7 13 7 13 13 12 19 32 33 33 10 11 20 11 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 16 16 14 17 17 15 18 18 14 29 29 17 31 31 16 30 30 6 14 14 34 35 36 35 36 36 119.9826 108.9447 108.2104 108.8386 108.337 100.8297 116.7941 116.7642 117.704 117.6648 113.8755 111.3691 110.4199 108.5466 110.334 107.3536 108.7137 109.909 111.2235 109.0738 107.3401 110.2362 109.0429 110.7159 111.2225 111.2061 107.9764 107.5231 108.0457 110.8075 110.8445 111.3088 107.6912 108.004 108.0443 119.6761 119.6374 120.6864 121.3729 118.6252 120.0019 120.0038 121.5635 118.4327 119.6502 119.8699 120.4798 119.6597 122.6816 117.6372 119.998 121.4445 118.5575 124.1854 111.4745 124.3401 110.1725 110.1148 108.1433 110.7161 108.824 108.8087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 7 7 12 12 12 9 9 19 19 18 18 18 10 10 10 11 11 11 20 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 2 2 16 16 2 2 15 15 1 1 17 17 1 1 14 14 13 13 18 18 13 13 15 15 12 12 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 12 12 18 18 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 32 33 32 33 32 33 14 17 14 17 14 17 8 21 22 15 16 6 14 34 35 36 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 29 14 29 17 31 17 31 15 18 15 18 16 30 16 30 12 29 12 29 5 6 5 6 13 30 13 30 -4.7533 137.567 -137.2362 5.0841 108.9537 -108.7261 -155.7038 24.2704 -24.1544 155.8197 90.0346 -89.9913 150.6985 31.9674 -88.3391 -149.9822 29.9902 0.003 -179.9496 60.9434 -61.4604 179.7674 60.8568 -178.0501 -59.4039 -176.1982 -55.1051 63.5411 -57.1194 63.9737 -177.3801 179.8522 59.7977 -60.6744 56.858 -63.1965 176.3314 -61.4548 178.4907 58.0185 178.4689 58.9607 -61.3231 -57.9847 -177.4928 62.2233 59.4916 -60.0166 179.6996 179.9834 -0.0219 0.0113 -179.9939 -179.9783 1.7502 -0.0062 -178.2777 179.9656 0.0265 -0.0082 -179.9473 -179.9612 0.1274 0.0133 -179.8981 -0.0041 -179.9988 179.937 -0.0577 -90.1112 89.9362 89.9487 -90.0038 -0.0062 179.9078 178.3516 -1.7344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 9889 LenP2D= 30944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.26D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00304 0.00349 0.00368 0.00405 0.00527 0.00886 0.01529 0.01804 0.01994 0.02078 0.02153 0.02182 0.02191 0.02193 0.02223 0.02265 0.02443 0.03637 0.03779 0.04531 0.04656 0.04995 0.05413 0.05447 0.05525 0.05592 0.05631 0.05700 0.07032 0.10131 0.10746 0.11036 0.11229 0.11509 0.12448 0.13574 0.14441 0.15233 0.15701 0.15834 0.15923 0.15996 0.16000 0.16001 0.16004 0.16009 0.16038 0.16042 0.16124 0.16268 0.16381 0.16898 0.17363 0.20244 0.22077 0.22669 0.22790 0.23563 0.24616 0.24918 0.25021 0.25256 0.25602 0.26345 0.29174 0.29399 0.29724 0.29869 0.31871 0.33891 0.33977 0.34113 0.34198 0.34212 0.34222 0.34243 0.34275 0.34329 0.34377 0.34439 0.34686 0.35147 0.35263 0.35394 0.36826 0.39011 0.40209 0.41805 0.42601 0.43148 0.43379 0.45641 0.46413 0.47171 0.47386 0.50461 0.51790 0.54771 0.72551 0.86883 0.90259 RFO step: Lambda=-8.63308993D-07. 1 2 3 0.00148436 0.00000202 0.00000000 0.00000135 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.07451 3.08043 3.44483 3.58668 2.80019 2.62674 2.64337 2.80962 2.36052 1.94964 1.95080 2.90133 2.91971 2.92458 2.09431 2.09647 2.09832 2.08808 2.09265 2.08474 2.08688 2.09047 2.09192 2.67765 2.68200 2.67907 2.64814 2.66619 2.83162 2.06666 2.66417 2.06500 2.06996 2.08067 2.08311 2.07833 2.06997 1.81879 1.86831 1.99260 1.92931 1.75431 2.06576 2.03327 1.90867 1.89383 2.02340 1.94451 1.90457 1.87243 1.94700 1.89585 1.89741 1.87894 1.90189 1.90654 1.93652 1.93248 1.90687 1.93072 1.93305 1.93856 1.88084 1.89065 1.88822 1.92496 1.95296 1.93783 1.88133 1.87689 1.88720 2.01254 2.17559 2.09505 2.16476 1.98605 2.12902 2.05727 2.19072 2.03494 2.11054 2.08634 2.08630 2.08360 2.11824 2.08128 2.09057 2.07594 2.11645 2.15694 1.95035 2.17502 1.91891 1.86858 1.85215 1.93642 1.94065 1.94381 0.86988 3.09222 -1.41494 0.80741 2.80312 -1.25772 -2.94937 0.10554 -0.67153 2.38338 1.43937 -1.78891 -3.12338 1.05816 -1.02393 3.12688 -0.01167 -0.26832 2.91653 0.49575 -1.60933 2.59612 1.09343 -3.11009 -0.98957 -3.03222 -0.95254 1.16797 -0.97946 1.10021 -3.06246 -3.08215 1.11675 -0.98194 1.06779 -1.01650 -3.11519 -1.02332 -3.10761 1.07689 3.12840 1.03432 -1.07607 -0.99871 -3.09280 1.08000 1.09147 -1.00262 -3.11301 3.12857 -0.01432 -0.01591 3.12439 3.13248 0.00319 -0.00594 -3.13523 3.03335 -0.08276 -0.01471 -3.13082 -3.06353 0.05577 -0.00663 3.11267 0.02582 -3.11448 -3.13897 0.00392 -0.62114 2.56425 2.54564 -0.55216 0.01697 -3.10180 -3.13666 0.02775 0.00014 0.00011 -0.00043 0.00010 -0.00012 0.00003 0.00002 0.00005 0.00020 0.00006 0.00001 0.00002 0.00001 0.00002 0.00002 0.00005 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00007 -0.00001 0.00014 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00002 0.00002 0.00001 0.00001 0.00005 0.00000 -0.00004 -0.00004 -0.00006 0.00004 0.00011 0.00001 -0.00008 0.00003 0.00019 -0.00013 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00007 0.00003 0.00003 -0.00004 -0.00002 0.00006 0.00003 -0.00004 0.00001 -0.00001 -0.00002 0.00006 0.00005 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00019 -0.00014 -0.00020 0.00070 0.00008 0.00001 -0.00007 0.00004 0.00000 -0.00002 0.00001 -0.00007 0.00004 0.00007 -0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 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-0.00009 -0.00010 -0.00014 -0.00012 -0.00013 -0.00035 -0.00046 0.00006 -0.00006 0.00039 0.00049 -0.00006 0.00004 0.00000 0.00028 0.00015 0.00043 -0.00003 0.00007 -0.00016 -0.00005 -0.00010 0.00001 -0.00036 -0.00024 -0.00001 -0.00003 0.00027 0.00025 0.00011 0.00000 0.00001 -0.00010 0.00013 0.00006 -0.00095 0.00003 -0.00032 0.00003 -0.00008 0.00008 0.00022 0.00018 0.00000 0.00008 0.00000 -0.00001 0.00005 0.00009 0.00012 0.00003 0.00003 0.00005 0.00004 0.00003 0.00005 0.00010 -0.00007 0.00028 -0.00003 -0.00006 0.00000 0.00002 0.00006 0.00004 0.00004 0.00006 -0.00004 0.00013 -0.00015 -0.00050 -0.00032 -0.00009 0.00048 0.00067 -0.00002 0.00008 -0.00030 0.00124 -0.00104 -0.00015 0.00018 -0.00009 0.00009 -0.00001 -0.00003 -0.00004 0.00013 0.00020 0.00017 -0.00013 -0.00032 0.00003 -0.00003 -0.00004 0.00003 -0.00004 0.00006 -0.00001 -0.00002 0.00008 0.00000 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00026 -0.00008 -0.00014 -0.00002 0.00012 -0.00008 0.00006 0.00005 -0.00012 -0.00007 0.00007 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0.00002 0.00013 0.00005 0.00002 0.00003 -0.00005 0.00016 -0.00019 -0.00037 -0.00044 -0.00019 0.00064 0.00062 -0.00008 -0.00015 -0.00012 0.00108 -0.00089 -0.00007 0.00017 -0.00015 0.00010 -0.00005 -0.00001 -0.00011 0.00024 0.00003 0.00020 -0.00016 -0.00019 0.00003 -0.00002 0.00001 0.00002 -0.00006 0.00002 -0.00003 0.00001 0.00008 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00032 -0.00030 0.00000 -0.00011 0.00015 -0.00002 0.00009 0.00004 -0.00014 -0.00005 0.00011 -0.00005 0.00006 0.00003 -0.00009 -0.00029 0.00027 0.00004 -0.00035 -0.00029 0.00067 0.00030 -0.00054 0.00022 -0.00115 -0.00161 -0.00047 -0.00093 -0.00152 -0.00198 -0.00101 -0.00065 -0.00112 -0.00076 -0.00071 -0.00035 -0.00030 -0.00060 -0.00054 0.00179 0.00069 0.00164 0.00138 -0.00386 -0.00385 -0.00430 -0.00027 0.00006 -0.00015 -0.00007 0.00026 0.00005 -0.00007 0.00026 0.00005 0.00056 0.00053 0.00051 0.00032 0.00029 0.00027 0.00030 0.00027 0.00025 -0.00046 -0.00042 -0.00044 -0.00036 -0.00032 -0.00034 -0.00037 -0.00032 -0.00035 -0.00052 -0.00043 0.00052 0.00062 0.00075 0.00036 -0.00040 -0.00079 0.00043 -0.00024 0.00005 -0.00062 -0.00031 -0.00016 0.00006 0.00021 -0.00034 -0.00044 0.00027 0.00017 0.00284 0.00259 0.00218 0.00192 0.00012 -0.00004 0.00050 0.00033 3.07483 3.08034 3.44368 3.58742 2.79995 2.62678 2.64321 2.80974 2.36074 1.94979 1.95081 2.90133 2.91975 2.92465 2.09434 2.09656 2.09839 2.08811 2.09267 2.08481 2.08691 2.09051 2.09196 2.67773 2.68191 2.67927 2.64808 2.66618 2.83153 2.06668 2.66430 2.06505 2.06998 2.08069 2.08305 2.07849 2.06978 1.81842 1.86788 1.99241 1.92995 1.75494 2.06568 2.03312 1.90856 1.89492 2.02251 1.94445 1.90474 1.87228 1.94710 1.89579 1.89740 1.87883 1.90213 1.90658 1.93672 1.93232 1.90669 1.93075 1.93303 1.93857 1.88085 1.89059 1.88824 1.92493 1.95296 1.93790 1.88131 1.87688 1.88717 2.01251 2.17561 2.09507 2.16508 1.98575 2.12902 2.05715 2.19087 2.03492 2.11064 2.08639 2.08616 2.08354 2.11835 2.08123 2.09063 2.07597 2.11636 2.15664 1.95062 2.17506 1.91856 1.86829 1.85282 1.93671 1.94011 1.94403 0.86872 3.09061 -1.41540 0.80649 2.80160 -1.25970 -2.95037 0.10489 -0.67264 2.38262 1.43866 -1.78926 -3.12368 1.05755 -1.02447 3.12867 -0.01098 -0.26668 2.91791 0.49189 -1.61317 2.59182 1.09316 -3.11002 -0.98972 -3.03229 -0.95228 1.16802 -0.97954 1.10047 -3.06241 -3.08159 1.11727 -0.98144 1.06811 -1.01621 -3.11492 -1.02302 -3.10734 1.07714 3.12794 1.03390 -1.07651 -0.99907 -3.09312 1.07966 1.09110 -1.00294 -3.11336 3.12805 -0.01474 -0.01539 3.12501 3.13323 0.00355 -0.00634 -3.13601 3.03378 -0.08300 -0.01466 -3.13144 -3.06384 0.05561 -0.00657 3.11288 0.02547 -3.11492 -3.13870 0.00409 -0.61830 2.56683 2.54782 -0.55023 0.01709 -3.10184 -3.13617 0.02809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000430 0.000051 0.005705 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.980951e-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 1 1 1 1 2 2 5 5 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 19 19 19 3 4 7 13 9 12 18 19 18 32 33 9 10 11 20 21 22 23 24 25 26 27 28 15 16 14 17 15 18 29 17 31 30 34 35 36 1.627 1.6301 1.8229 1.898 1.4818 1.39 1.3988 1.4868 1.2491 1.0317 1.0323 1.5353 1.545 1.5476 1.1083 1.1094 1.1104 1.105 1.1074 1.1032 1.1043 1.1062 1.107 1.417 1.4193 1.4177 1.4013 1.4109 1.4984 1.0936 1.4098 1.0928 1.0954 1.101 1.1023 1.0998 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 3 4 4 7 9 18 1 1 32 9 9 9 10 10 11 2 2 2 8 8 21 8 8 8 23 23 24 8 8 8 26 26 27 2 2 15 1 1 14 13 13 15 12 12 14 12 12 17 13 13 16 5 5 6 5 5 5 34 34 35 1 1 1 1 1 1 2 5 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 4 7 13 7 13 13 12 19 32 33 33 10 11 20 11 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 16 16 14 17 17 15 18 18 14 29 29 17 31 31 16 30 30 6 14 14 34 35 36 35 36 36 118.6006 104.209 107.0465 114.1677 110.5413 100.5147 118.3591 116.4979 109.359 108.5088 115.9324 111.4124 109.1238 107.2823 111.5548 108.6239 108.7136 107.6554 108.9704 109.2369 110.9545 110.7232 109.2557 110.6222 110.7554 111.0715 107.764 108.3263 108.1869 110.2923 111.8961 111.0293 107.7924 107.5379 108.1286 115.3098 124.6523 120.0377 124.0315 113.792 121.984 117.8727 125.519 116.5934 120.9251 119.5387 119.5361 119.3812 121.3663 119.2488 119.781 118.9427 121.2636 123.5833 111.7468 124.6195 109.9452 107.0615 106.1205 110.9484 111.1912 111.372 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 3 3 4 4 13 13 3 3 4 4 7 7 12 12 12 9 9 19 19 18 18 18 10 10 10 11 11 11 20 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 2 2 16 16 2 2 15 15 1 1 17 17 1 1 14 14 13 13 18 18 13 13 15 15 12 12 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 12 12 18 18 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 32 33 32 33 32 33 14 17 14 17 14 17 8 21 22 15 16 6 14 34 35 36 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 29 14 29 17 31 17 31 15 18 15 18 16 30 16 30 12 29 12 29 5 6 5 6 13 30 13 49.8402 177.1713 -81.0698 46.2613 160.6067 -72.0622 -168.9863 6.0471 -38.4758 136.5576 82.4696 -102.4969 -178.9564 60.6281 -58.6666 179.157 -0.6689 -15.3738 167.105 28.4044 -92.2076 148.7469 62.6487 -178.1949 -56.6982 -173.7332 -54.5767 66.92 -56.119 63.0374 -175.4658 -176.5942 63.9848 -56.2613 61.1796 -58.2414 -178.4875 -58.6317 -178.0527 61.7012 179.2444 59.2621 -61.6543 -57.2219 -177.2041 61.8794 62.5365 -57.4458 -178.3622 179.2539 -0.8203 -0.9116 179.0143 179.478 0.1829 -0.3402 -179.6353 173.7982 -4.7419 -0.8428 -179.3829 -175.5274 3.1952 -0.3797 178.3429 1.4791 -178.4467 -179.8497 0.2245 -35.5889 146.9205 145.8544 -31.6363 0.9722 -177.72 -179.7176 -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 = 0.0001|-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|-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 0 270.1970999999998 AuxInfo=1/0/N:10,11,19,16,17,15,9,8,12,14,13,18,7,6,3,4,5,2,1/E:(1,2)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:36SOO1O1OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s8;s8;s8;s2;s1;s13;s12s14;s12;s13s16;s5s6s14;s5;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s17;s16;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.901171 0.000000 1.454786 6.484665 0.000000 1.454826 6.526218 2.519576 0.000000 3.571487 5.425130 5.015617 3.219501 0.000000 3.598218 5.543935 4.805499 2.728313 2.301958 0.000000 1.707670 6.444565 2.577909 2.576252 3.525790 4.500890 0.000000 8.010970 2.418179 8.530910 8.768695 7.322390 7.810644 8.255252 0.000000 6.656702 1.421598 7.071847 7.494425 6.472973 6.827189 7.020329 1.531100 0.000000 8.825874 2.929348 9.342604 9.434849 8.024421 8.166500 9.284385 1.530182 2.528454 0.000000 8.951333 3.760926 9.340337 9.859528 8.511564 9.157764 9.051745 1.527120 2.511559 2.509496 0.000000 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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 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 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74090 1.22758 0.97500 1.00622 1.15134 0.41236 1.80080 1.80097 1.79707 0.20799 0.20679 0.20913 0.76074 0.76719 0.71143 0.46022 0.21563 0.43796 1.13220 0.85947 0.93639 0.89236 0.98808 1.23953 1.25011 0.14854 0.38525 0.41553 1.13255 0.85904 0.95866 1.01702 1.24406 0.97410 1.18821 0.46792 0.28152 0.43103 1.13256 0.85901 0.95910 1.02599 1.14203 1.09837 1.16503 0.39384 0.35423 0.41120 1.13232 0.85935 0.94957 0.86353 1.16810 1.14493 1.13937 0.35447 0.32299 0.29170 1.13254 0.85910 0.97969 0.86195 1.10507 1.13668 1.13305 0.33532 0.36126 0.28083 1.15924 0.83121 0.82093 0.80551 1.19774 1.00754 0.90833 0.56565 0.29516 0.22440 1.17429 0.81412 0.72749 0.52815 0.86047 0.88536 0.88606 0.03156 0.09737 0.09082 1.17435 0.81411 0.74711 0.61393 0.83201 0.87074 0.91377 0.05681 0.12390 0.16414 1.17422 0.81432 0.72652 0.67809 0.91780 0.91812 0.88793 0.21604 0.21144 0.15173 1.17422 0.81431 0.72590 0.68372 0.90137 0.91068 0.91242 0.18766 0.19565 0.19416 1.17439 0.81393 0.78118 0.24846 0.80528 0.95661 0.80566 -0.06876 -0.10935 0.18150 1.17418 0.81375 0.74065 0.58860 0.86692 0.93556 0.87809 -0.00826 0.11674 0.23013 1.17424 0.81376 0.76169 0.34062 0.93244 0.91700 0.80045 -0.19166 -0.24433 0.18449 1.17427 0.81397 0.74858 0.56948 0.90903 0.95265 0.79821 0.07827 0.25622 0.22981 1.17427 0.81406 0.74877 0.53559 0.93937 0.92355 0.80127 0.06551 0.10110 0.26320 1.17435 0.81396 0.75296 0.53849 0.91723 0.96302 0.74880 -0.06923 0.16731 0.21174 1.17448 0.81373 0.80012 0.27861 0.84436 0.83751 0.81620 0.12457 0.15598 0.07216 1.17427 0.81435 0.75141 0.65819 0.84522 0.83906 0.98448 0.12812 0.12505 0.19996 0.51910 0.25993 0.51944 0.26287 0.52032 0.27361 0.51522 0.26894 0.51450 0.28256 0.51316 0.24156 0.51375 0.25759 0.51574 0.27075 0.51392 0.27612 0.51241 0.20696 0.51354 0.20625 0.51799 0.21115 0.48107 0.16822 0.48055 0.16426 0.51400 0.24253 0.51242 0.23235 0.51629 0.25067 4.5526 -0.4801 5.7438 7.3449 -115.7787 -115.4094 -122.0181 11.5399 -18.4638 0.1756 1.9567 2.3260 -4.2827 11.5399 -18.4638 0.1756 94.4192 -71.7083 2.6710 14.5106 -35.1282 85.4073 -4.8008 1.1597 26.0004 -6.0417 -7445.8353 -1687.1585 -558.4236 195.1310 -221.8158 241.1659 6.0083 -41.1515 -2.3424 -1537.1269 -1315.1861 -367.4411 -26.9775 -107.1006 -7.9515 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 0 270.1970999999998 AuxInfo=1/0/N:10,11,19,16,17,15,9,8,12,14,13,18,7,6,3,4,5,2,1/E:(1,2)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:36SOO1O1OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s8;s8;s8;s2;s1;s13;s12s14;s12;s13s16;s5s6s14;s5;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s17;s16;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079836 0.000000 1.626962 6.661549 0.000000 1.630094 6.821754 2.800597 0.000000 3.008519 5.940312 4.623190 2.890102 0.000000 4.492746 5.107311 6.002289 4.066337 2.334530 0.000000 1.822923 6.758693 2.725075 2.900587 2.913426 5.022833 0.000000 8.378638 2.435755 8.740622 9.178786 8.358890 7.392554 9.043564 0.000000 6.947764 1.481795 7.229890 7.842820 7.233828 6.550306 7.649272 1.535317 0.000000 8.787990 2.948356 9.243350 9.342071 8.621731 7.283502 9.653092 1.545043 2.544874 0.000000 9.418042 3.800689 9.567348 10.338397 9.687779 8.868120 10.066868 1.547622 2.511811 2.557198 0.000000 4.691551 1.390013 5.310161 5.494342 4.795125 4.315333 5.422197 3.743677 2.466691 4.232893 4.966892 0.000000 1.897991 4.188989 2.838984 2.903579 2.940871 3.683398 2.861502 6.516708 5.123335 6.949924 7.619659 2.802305 0.000000 2.936670 3.684095 4.174452 3.398828 2.398983 2.435645 3.631226 6.118779 4.924945 6.393072 7.414594 2.460316 1.417701 0.000000 4.217427 2.371483 5.233657 4.733762 3.606435 2.916132 4.881160 4.795432 3.737555 5.044235 6.164777 1.416952 2.422955 1.410886 0.000000 4.119668 2.487940 4.341057 5.197896 5.080725 5.126147 4.930316 4.411914 2.904083 5.079418 5.314878 1.419255 2.431842 2.852592 2.456694 0.000000 2.777060 3.747454 2.956680 4.003673 4.308141 4.863039 3.697108 5.813140 4.312857 6.407558 6.714772 2.442379 1.401335 2.465406 2.820230 1.409817 0.000000 3.370980 4.841089 4.899957 3.246241 1.398809 1.249132 3.816088 7.247507 6.206630 7.366974 8.638552 3.798089 2.592972 1.498427 2.475615 4.348655 3.870826 0.000000 4.030177 7.250454 5.626257 3.395885 1.486789 2.786188 3.840180 9.651507 8.600819 9.794153 11.033222 6.172692 4.335689 3.764099 4.894450 6.525965 5.728149 2.454184 0.000000 8.592659 2.608085 9.092379 9.406219 8.247796 7.291929 9.066728 1.108262 2.143928 2.170040 2.173468 3.939295 6.704005 6.166630 4.811150 4.777656 6.135795 7.181705 9.505683 0.000000 6.905039 2.120212 7.081782 7.990211 7.329874 6.973356 7.406572 2.192318 1.109406 3.514543 2.721115 2.757083 5.144643 5.122917 4.076607 2.856512 4.207713 6.466468 8.756324 2.512478 0.000000 6.844018 2.124354 6.951740 7.694010 7.496864 6.819228 7.763040 2.190125 1.110385 2.778256 2.820721 2.747927 5.125811 5.111876 4.064410 2.841569 4.184496 6.454635 8.859856 3.079896 1.810038 0.000000 9.841770 3.919192 10.334871 10.366227 9.513169 8.068634 10.658315 2.193324 3.505323 1.104962 2.823147 5.251169 7.990376 7.357753 5.979931 6.146712 7.482881 8.245395 10.637181 2.505464 4.360287 3.810482 0.000000 8.831662 3.415705 9.146007 9.349518 8.968837 7.651128 9.862740 2.196838 2.838462 1.107380 2.802753 4.515398 7.074933 6.663378 5.411294 5.150588 6.435677 7.703436 10.149124 3.098321 3.840569 2.618823 1.787141 0.000000 8.236100 2.588479 8.852735 8.656179 7.820880 6.321880 9.112613 2.197691 2.780153 1.103199 3.520720 3.785669 6.408605 5.685608 4.331749 4.845177 6.072709 6.518544 8.915010 2.531296 3.814490 3.081238 1.790128 1.790514 0.000000 10.425560 4.614289 10.632748 11.293469 10.524527 9.562872 11.057256 2.190919 3.479110 2.787010 1.104328 5.877356 8.597991 8.288678 6.980261 6.348973 7.756211 9.434097 11.827240 2.529521 3.745046 3.824498 2.600617 3.115343 3.811298 0.000000 9.408187 4.101158 9.487549 10.469402 9.761192 9.181344 9.898287 2.212645 2.775401 3.529122 1.106231 5.132253 7.652813 7.555987 6.380965 5.318464 6.676208 8.828324 11.153179 2.521605 2.519495 3.208628 3.827268 3.836495 4.382321 1.786024 0.000000 9.430489 4.166773 9.434987 10.329209 9.986278 9.181105 10.232556 2.202303 2.782182 2.836474 1.106997 5.192787 7.708772 7.636944 6.462607 5.347245 6.705422 8.923664 11.343598 3.103186 3.076198 2.636606 3.215919 2.630261 3.838929 1.783744 1.791998 0.000000 5.100533 2.568606 6.239001 5.402146 3.901743 2.633641 5.671231 4.796313 4.048208 4.851591 6.279601 2.175258 3.418588 2.169776 1.093631 3.444294 3.913714 2.649421 4.990984 4.664337 4.521631 4.507091 5.661204 5.355899 3.987659 6.960744 6.590292 6.683193 0.000000 2.808032 4.665161 2.367712 4.181908 4.980581 5.795912 3.726922 6.527007 4.994358 7.186015 7.250193 3.445820 2.156214 3.444450 3.914798 2.188680 1.095376 4.746706 6.342834 6.924083 4.768857 4.731047 8.271793 7.113590 6.953546 8.329453 7.132180 7.133567 5.008131 0.000000 4.936919 2.786351 4.853323 6.095092 6.145866 6.198353 5.723311 4.127920 2.603590 4.951390 4.740710 2.196110 3.417001 3.945234 3.455407 1.092753 2.164985 5.441385 7.598849 4.634417 2.370037 2.355188 6.003803 4.915117 4.956796 5.825570 4.658026 4.653412 4.358178 2.512409 0.000000 2.373672 7.725479 2.833779 3.275931 3.745185 5.920746 1.031703 9.975589 8.550639 10.608209 10.942297 6.378699 3.763390 4.625277 5.890476 5.772372 4.474274 4.749741 4.422346 10.025305 8.264712 8.613213 11.627404 10.777700 10.092741 11.953773 10.737264 11.067790 6.693625 4.295531 6.483785 0.000000 2.362946 6.764875 3.610038 3.016320 2.146701 4.415986 1.032321 9.108839 7.802372 9.658482 10.235665 5.483038 3.090376 3.447725 4.713825 5.254353 4.159861 3.275965 2.966541 9.035409 7.619361 8.018279 10.618262 9.954248 9.032574 11.174635 10.105051 10.485732 5.342345 4.421272 6.151386 1.749746 0.000000 4.886071 7.242844 6.503867 4.169485 2.130651 2.371856 4.839845 9.577664 8.664429 9.592598 11.025639 6.313834 4.891648 4.035892 4.940177 6.883037 6.266581 2.557650 1.101041 9.382611 8.920724 8.971023 10.362808 9.994979 8.644682 11.744896 11.221975 11.379649 4.797748 7.000609 7.974222 5.488439 3.959925 0.000000 3.818225 7.745368 5.324828 2.806193 2.094613 3.275847 3.908216 10.168028 9.051563 10.246195 11.525864 6.594186 4.490445 4.139237 5.376497 6.808862 5.878131 2.950460 1.102334 10.127613 9.244718 9.184224 11.131880 10.494338 9.373468 12.355612 11.681361 11.741431 5.575285 6.374613 7.861254 4.332739 3.218231 1.815297 0.000000 4.487721 7.891948 6.016023 4.065239 2.080422 3.712985 3.836392 10.271713 9.213611 10.530290 11.621670 6.814306 4.926782 4.468345 5.588217 7.109396 6.272690 3.283787 1.099806 10.050766 9.261090 9.542368 11.359607 10.942813 9.681806 12.418985 11.655425 11.985877 5.702141 6.819912 8.155234 4.288208 2.860275 1.815852 1.818881 0.000000 0.6434291 0.1530427 0.1309710 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 224 224 224 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 9721 LenP2D= 30247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.10D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1294.25849022498 -1294.04660689944 0.211883325542 -1294.60597640140 -0.559369501959 -1294.62025340811 -0.014277006715 -1294.84659515421 -0.226341746103 -1294.94350839482 -0.096913240604 -1294.95129058695 -0.007782192132 -1294.95324733190 -0.001956744950 -1294.95332990595 -0.000082574051 -1294.95333970417 -0.000009798218 -1294.95334230831 -0.000002604145 -1294.95331919865 0.000023109669 -1294.95331930261 -0.000000103962 -1294.95331949700 -0.000000194396 -1294.95331964491 -0.000000147909 -1294.95331968242 -0.000000037509 -1294.95331968402 -0.000000001603 -1294.95331968421 -0.000000000182 -1294.95331968426 -0.000000000055 -1294.95331968422 0.000000000040 -1294.95331968 20 1.291999483412e+03 -6.353156092612e+03 2.110905313071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79111926e+00 -1.88884451e-01 2.25977301e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 8 8 7 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 0.070589888 -0.027620530 0.079766825 -0.006768295 -0.032852174 -0.007145378 -0.007874123 0.165700878 -0.045911703 -0.107131902 -0.115519548 -0.061647139 0.014243336 0.010643961 0.021293061 -0.003681744 -0.016390546 -0.015062813 -0.016605726 0.003620209 0.050260297 0.003198246 -0.004255092 -0.008597100 0.024908978 0.009446737 0.012910173 -0.001273396 -0.004575641 -0.002650268 -0.002044310 0.002774859 0.003869683 0.009445252 0.004034514 -0.002310250 0.041090445 -0.003941080 -0.005994971 0.012419274 0.004894735 0.003474289 -0.002041010 -0.011781991 -0.003588300 -0.010192678 0.021601521 0.002178148 0.002537593 0.006836740 0.001171063 -0.014201078 -0.008356498 -0.012699745 -0.015930997 -0.015541727 0.003831376 -0.004950712 -0.003437704 0.004910375 -0.005657026 0.004588959 0.004250296 0.004813122 0.007541830 -0.003657795 0.005643507 -0.003259474 0.001691580 0.002644823 0.005436493 -0.004662666 -0.004187710 -0.002667925 -0.003522558 0.004551042 -0.003218893 0.001100016 -0.001468957 0.004080847 0.007029532 0.003013289 0.005293571 -0.004091341 0.001790573 -0.003781170 -0.000179970 -0.005197846 0.004872327 -0.001187875 0.005278022 0.000886006 -0.000125825 0.002734014 -0.000645579 -0.004723759 0.004163985 -0.001098919 -0.004604356 -0.001737388 -0.005003560 -0.005613729 -0.005603132 -0.000129043 -0.005688536 0.003482641 0.001822907 0.005929364 0.165700878 0.027435812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1295.04194641407 -1295.04257676695 -0.000630352883 -1295.04252526109 0.000051505859 -1295.04257831016 -0.000053049061 -1295.04258069934 -0.000002389188 -1295.04245954682 0.000121152522 -1295.04245956991 -0.000000023085 -1295.04245961525 -0.000000045341 -1295.04245995227 -0.000000337019 -1295.04246001006 -0.000000057793 -1295.04246001903 -0.000000008966 -1295.04246001939 -0.000000000367 -1295.04246001946 -0.000000000065 -1295.04246001944 0.000000000018 -1295.04246002 14 1.289819493521e+03 -6.250576215487e+03 2.061228250602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -88.309150 -18.827429 -18.814501 -18.778850 -18.762798 -18.761929 -14.026846 -10.051926 -9.996840 -9.969734 -9.967900 -9.964080 -9.959137 -9.942683 -9.939641 -9.937444 -9.922272 -9.900005 -9.889404 -7.899257 -5.918657 -5.917956 -5.916584 -1.025909 -0.993146 -0.977926 -0.950200 -0.877051 -0.821701 -0.816611 -0.753110 -0.731753 -0.716960 -0.675789 -0.655452 -0.626816 -0.621792 -0.599733 -0.567108 -0.535929 -0.521566 -0.510473 -0.485833 -0.476501 -0.469248 -0.454628 -0.446217 -0.444859 -0.434590 -0.419292 -0.414381 -0.406677 -0.397679 -0.395710 -0.391809 -0.384490 -0.377587 -0.360483 -0.358733 -0.354054 -0.344879 -0.325907 -0.319850 -0.313705 -0.307893 -0.298128 -0.293984 -0.277916 -0.267226 -0.264031 -0.251495 -0.247408 -0.244746 -0.238024 -0.226827 -0.221708 -0.104078 -0.083754 -0.071894 -0.030698 -0.016659 -0.007393 0.019917 0.025650 0.036071 0.066398 0.072566 0.081384 0.085144 0.093697 0.105479 0.109199 0.111902 0.130027 0.131112 0.137191 0.143562 0.145569 0.150682 0.155928 0.160669 0.163109 0.171227 0.174569 0.186917 0.191777 0.197545 0.201651 0.209790 0.220833 0.225761 0.232529 0.246627 0.256821 0.262828 0.264718 0.270482 0.276239 0.282262 0.285790 0.293859 0.299896 0.308300 0.316136 0.329966 0.332400 0.338877 0.348171 0.358662 0.362929 0.364496 0.367567 0.378255 0.386903 0.393568 0.402486 0.411844 0.419670 0.429073 0.439298 0.442629 0.449332 0.458228 0.471315 0.475684 0.476862 0.492963 0.505397 0.517243 0.538175 0.566928 0.579383 0.589258 0.608432 0.618305 0.628635 0.642978 0.654421 0.689113 0.701996 0.705187 0.740240 0.745991 0.777003 0.795279 0.807661 0.813762 0.815999 0.821359 0.836286 0.845726 0.860760 0.886104 0.889352 0.913041 0.927379 0.928958 0.934609 0.959629 0.977961 0.986637 1.012236 1.018088 1.030944 1.035401 1.040132 1.046950 1.082753 1.093458 1.095929 1.106480 1.115219 1.124544 1.126687 1.146888 1.171375 1.196816 1.208198 1.223523 1.250403 1.256498 1.333445 1.348930 1.402617 1.446005 1.555637 1.611885 1.711009 1.797660 5.057934 5.069097 5.122922 7.383131 22.243735 22.470743 22.479458 22.503815 22.537582 22.567713 22.584089 22.620355 22.653798 22.657073 22.691891 22.763310 31.392007 41.418124 41.456224 41.472917 41.535805 41.550495 191.623537 121.098492 29.116272 29.115708 29.116921 29.119006 29.118715 22.047054 15.955948 15.956299 15.958442 15.952581 15.953521 15.958069 15.953875 15.954250 15.952921 15.958953 15.957155 15.957092 18.408710 17.472247 17.475895 17.477913 2.492010 2.529709 2.559296 2.819365 2.852934 1.852963 1.823094 1.480463 1.661179 1.770123 1.724635 1.851169 1.399354 2.186428 1.605357 1.678113 1.774601 1.352296 1.629615 1.710240 1.531670 1.479757 1.435222 1.455406 1.726362 1.634235 1.969782 1.326384 1.342565 1.219380 1.943331 1.876252 1.695366 1.254389 1.403239 1.517901 1.180334 1.068887 2.020197 1.732472 1.462692 1.323089 1.294580 1.632508 2.117487 1.736510 1.834958 2.135235 2.251040 2.113805 2.241822 2.228872 1.935030 1.890105 3.327995 1.715183 2.329451 2.574849 2.844978 2.775839 2.156749 2.036891 1.194736 1.502400 1.815200 1.476624 1.336605 1.004468 1.247426 1.371173 1.412982 1.516070 1.296382 1.847952 1.088839 1.442342 1.550118 1.441800 1.290525 1.316597 1.361890 1.122304 1.257072 1.369842 1.364000 1.871071 1.457847 1.410789 2.165497 1.320678 1.375228 1.706396 1.675906 1.409803 1.547718 1.418410 1.525847 1.363019 1.981567 1.402059 1.254383 1.562027 1.471850 2.078244 1.840790 1.821201 2.055872 1.662588 2.145837 1.688282 2.210781 1.704256 1.907125 2.159386 1.923093 2.075764 2.232864 2.356203 2.252646 2.123671 2.439743 2.316417 2.572448 1.773231 1.929004 2.056920 2.480530 2.266268 3.041725 3.088068 2.496579 2.408720 2.311672 2.314463 2.268485 2.331743 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-0.20216 0.48541 0.01286 0.41229 0.28571 -0.10216 -0.24279 0.13046 0.14533 -0.11904 -0.15019 0.09033 -0.08254 0.29495 0.02525 -0.19286 0.19049 0.10208 -0.27669 0.41090 0.16001 -0.12860 0.10317 0.03994 0.26323 -0.31392 0.28985 0.14929 -0.71155 0.10822 -0.20344 0.89484 -0.79572 -1.08719 0.19909 0.01953 0.08255 0.35433 0.09044 -0.45136 -0.27627 0.03626 -0.09064 -0.03661 0.45366 0.27479 -1.60826 -0.69415 0.51505 -0.49799 0.21865 0.26438 -0.07554 0.31224 -0.09731 0.21855 0.28844 -0.18317 0.07568 -0.00484 -0.17741 -0.03050 0.04596 -0.07204 -0.09015 -0.31564 0.22897 0.09369 -0.01887 -0.00635 -0.03932 0.00744 -0.01980 0.00948 0.02764 -0.13195 -0.00085 0.00281 -0.00251 -0.00122 -0.01204 0.01138 0.01459 -0.00383 -0.00466 -0.01842 0.00059 0.04073 -0.01007 0.01183 0.00114 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 O 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74104 1.22737 0.97790 1.00496 1.14379 0.59181 1.79784 1.79732 1.79514 0.20948 0.20796 0.20971 0.70530 0.71444 0.67312 0.51215 0.30488 0.43737 1.13233 0.85934 0.94445 0.90989 0.96863 1.16562 1.29719 0.16572 0.36002 0.45924 1.13286 0.85889 0.97929 1.01593 1.22658 0.80300 1.23638 0.50473 0.28189 0.50194 1.13286 0.85892 0.97798 1.01732 1.13636 1.10236 1.02170 0.45667 0.43664 0.38592 1.13237 0.85935 0.94459 0.90046 1.00519 1.20703 1.21054 0.19399 0.42664 0.43764 1.13255 0.85913 0.97780 0.86304 1.24793 1.07691 1.04713 0.43530 0.24436 0.34321 1.15961 0.83078 0.85509 0.86480 1.08835 1.01500 0.88613 0.43640 0.25598 0.32849 1.17433 0.81414 0.72518 0.55454 0.84064 0.87469 0.89899 0.02575 0.07489 0.11393 1.17445 0.81408 0.74831 0.63302 0.78659 0.82488 0.96236 0.04111 0.10645 0.19521 1.17425 0.81435 0.72512 0.69056 0.92849 0.90772 0.86949 0.23347 0.19806 0.14593 1.17426 0.81434 0.72403 0.69756 0.88910 0.89595 0.91830 0.18240 0.18439 0.21445 1.17446 0.81399 0.77967 0.28831 0.79330 0.94639 0.79535 -0.07416 -0.10462 0.19184 1.17440 0.81376 0.73943 0.65089 0.79639 0.92165 0.85719 0.00545 0.02599 0.23644 1.17433 0.81387 0.75432 0.44311 0.91676 0.89483 0.80238 -0.17433 -0.22602 0.21442 1.17433 0.81395 0.74956 0.60287 0.90109 0.95578 0.77017 0.10660 0.21995 0.22107 1.17432 0.81411 0.74887 0.54389 0.92967 0.91415 0.79094 0.06450 0.09316 0.27079 1.17438 0.81398 0.75404 0.56899 0.90755 0.96901 0.73859 -0.07233 0.16309 0.20878 1.17460 0.81380 0.80183 0.25611 0.81353 0.88181 0.75355 0.07899 0.11005 0.13181 1.17436 0.81429 0.74997 0.69234 0.77514 0.87860 0.97656 0.10603 0.15346 0.19292 0.51396 0.26391 0.51469 0.26871 0.51288 0.28075 0.51093 0.27242 0.50958 0.29080 0.50905 0.24538 0.50999 0.26201 0.51085 0.27519 0.50949 0.28340 0.50575 0.19873 0.50306 0.19723 0.51423 0.21785 0.48652 0.17819 0.48059 0.16813 0.50602 0.22805 0.50682 0.21991 0.51315 0.26266 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 S O O O O O N 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 0.948416 -0.262429 -0.541475 -0.526729 -0.317801 -0.227352 -0.720653 -0.097060 -0.286462 -0.687442 -0.694767 0.395469 -0.221592 0.386356 -0.515365 -0.344386 -0.226084 0.183916 -0.513679 0.222122 0.216601 0.206361 0.216647 0.199620 0.245570 0.228002 0.213958 0.207119 0.295518 0.299712 0.267927 0.335293 0.351283 0.265932 0.273268 0.224188 0.00000 1.43063446e+00 -3.09078706e-01 1.47878577e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6363 -0.7856 3.7587 5.2885 -94.3371 -129.0742 -125.2884 17.7248 -13.7990 -1.1784 21.8961 -12.8410 -9.0552 17.7248 -13.7990 -1.1784 12.9762 -25.0759 -62.3789 20.5565 -43.8406 57.9331 6.0712 -6.0624 -2.3403 -2.2174 -7566.7972 -1902.4860 -458.4058 157.9895 -230.9112 128.4734 -46.2094 37.7368 -41.5463 -1645.8191 -1461.2522 -377.1344 21.1893 -34.0297 14.4454 0 -1295.04246 8.757E-9 9.658E-5 16.27924,-9.546947,-6.732293,13.1779364,-10.2592114,-0.8761187 C01 [X(C12H17N1O5S1)] 1.4306345 -0.3090787 1.4787858 @ -0.000113168 -0.000130410 0.000501215 0.000128543 0.000044151 -0.000030733 0.000011506 0.000139194 -0.000009237 -0.000098306 -0.000027966 -0.000060177 0.000007467 0.000050232 -0.000012748 -0.000000290 -0.000189284 -0.000064502 0.000294080 0.000039916 -0.000559340 0.000042332 0.000027364 -0.000034577 -0.000142210 -0.000186209 0.000073780 -0.000011793 0.000013144 0.000002248 -0.000008181 -0.000020209 0.000005529 0.000012202 0.000081770 -0.000074587 0.000048748 0.000143279 0.000007535 0.000081718 -0.000131516 -0.000031799 -0.000059833 -0.000021509 0.000042392 0.000052383 -0.000018102 -0.000009414 -0.000046645 -0.000046150 0.000014987 0.000000054 0.000171157 0.000069733 -0.000027763 0.000003836 -0.000041895 -0.000014425 -0.000013533 0.000014450 -0.000003215 0.000069041 0.000006422 0.000016617 0.000036286 -0.000025923 0.000009641 -0.000019245 0.000000072 0.000002413 0.000012603 -0.000012011 -0.000025178 -0.000025955 -0.000001812 0.000019390 -0.000012008 -0.000001564 -0.000001091 0.000011550 0.000012448 0.000012433 0.000020794 -0.000016986 -0.000004228 -0.000012533 0.000008500 0.000003616 0.000018761 -0.000006464 0.000013590 0.000018889 0.000024171 -0.000093224 -0.000034240 0.000034384 -0.000104168 0.000027566 0.000105057 0.000021114 -0.000010003 0.000025100 0.000003405 0.000020525 -0.000001688 -0.000027532 -0.000051183 0.000047431 270.1970999999998 AuxInfo=1/0/N:10,11,19,16,17,15,9,8,12,14,13,18,7,6,3,4,5,2,1/E:(1,2)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:36SOO1O1OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s8;s8;s8;s2;s1;s13;s12s14;s12;s13s16;s5s6s14;s5;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s17;s16;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000050949 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1970999999998 0 1 AuxInfo=1/0/N:10,11,19,16,17,15,9,8,12,14,13,18,7,6,3,4,5,2,1/E:(1,2)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:36SOO1O1OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s8;s8;s8;s2;s1;s13;s12s14;s12;s13s16;s5s6s14;s5;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s17;s16;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20206.inp" -scrdir="/scratch/" chk=000050949-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050949 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 32 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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| 0.000557 0.000099 0.031633 0.011028 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.917744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1604.4859724724 232 536 232 76 76 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 36 36 36 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 0 270.1970999999998 AuxInfo=1/0/N:10,11,19,16,17,15,9,8,12,14,13,18,7,6,3,4,5,2,1/E:(1,2)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:36SOO1O1OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s8;s8;s8;s2;s1;s13;s12s14;s12;s13s16;s5s6s14;s5;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s17;s16;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079836 0.000000 1.626961 6.661548 0.000000 1.630094 6.821753 2.800596 0.000000 3.008519 5.940312 4.623191 2.890103 0.000000 4.492746 5.107311 6.002289 4.066338 2.334530 0.000000 1.822923 6.758693 2.725076 2.900587 2.913426 5.022833 0.000000 8.378638 2.435756 8.740621 9.178786 8.358890 7.392553 9.043564 0.000000 6.947765 1.481795 7.229890 7.842820 7.233829 6.550306 7.649273 1.535316 0.000000 8.787990 2.948356 9.243349 9.342070 8.621731 7.283502 9.653092 1.545043 2.544873 0.000000 9.418043 3.800690 9.567347 10.338397 9.687780 8.868120 10.066869 1.547623 2.511812 2.557198 0.000000 4.691551 1.390013 5.310160 5.494341 4.795125 4.315334 5.422197 3.743677 2.466691 4.232893 4.966893 0.000000 1.897991 4.188988 2.838983 2.903579 2.940872 3.683399 2.861503 6.516708 5.123335 6.949923 7.619659 2.802304 0.000000 2.936670 3.684095 4.174451 3.398827 2.398983 2.435645 3.631227 6.118778 4.924946 6.393072 7.414595 2.460316 1.417702 0.000000 4.217427 2.371482 5.233656 4.733762 3.606435 2.916133 4.881160 4.795432 3.737555 5.044235 6.164778 1.416952 2.422955 1.410886 0.000000 4.119668 2.487941 4.341055 5.197895 5.080726 5.126148 4.930316 4.411914 2.904084 5.079419 5.314878 1.419255 2.431841 2.852592 2.456694 0.000000 2.777060 3.747454 2.956679 4.003673 4.308141 4.863039 3.697108 5.813140 4.312857 6.407558 6.714773 2.442379 1.401334 2.465406 2.820230 1.409817 0.000000 3.370981 4.841088 4.899956 3.246241 1.398810 1.249133 3.816088 7.247507 6.206631 7.366973 8.638552 3.798089 2.592973 1.498427 2.475615 4.348655 3.870825 0.000000 4.030177 7.250454 5.626257 3.395885 1.486789 2.786189 3.840180 9.651507 8.600819 9.794153 11.033223 6.172692 4.335689 3.764099 4.894451 6.525965 5.728149 2.454184 0.000000 8.592660 2.608086 9.092379 9.406219 8.247797 7.291930 9.066729 1.108263 2.143929 2.170040 2.173469 3.939296 6.704005 6.166631 4.811150 4.777657 6.135796 7.181706 9.505684 0.000000 6.905039 2.120213 7.081781 7.990211 7.329875 6.973356 7.406572 2.192318 1.109406 3.514543 2.721115 2.757083 5.144643 5.122917 4.076607 2.856513 4.207713 6.466468 8.756324 2.512479 0.000000 6.844019 2.124355 6.951739 7.694010 7.496865 6.819229 7.763041 2.190125 1.110386 2.778256 2.820721 2.747928 5.125811 5.111877 4.064410 2.841570 4.184496 6.454636 8.859857 3.079897 1.810037 0.000000 9.841770 3.919192 10.334870 10.366227 9.513169 8.068634 10.658315 2.193324 3.505322 1.104962 2.823147 5.251169 7.990375 7.357753 5.979930 6.146713 7.482881 8.245394 10.637181 2.505464 4.360287 3.810482 0.000000 8.831661 3.415704 9.146006 9.349518 8.968837 7.651128 9.862740 2.196837 2.838462 1.107380 2.802753 4.515397 7.074933 6.663377 5.411293 5.150588 6.435677 7.703435 10.149124 3.098321 3.840569 2.618823 1.787141 0.000000 8.236101 2.588480 8.852734 8.656179 7.820880 6.321879 9.112613 2.197692 2.780153 1.103199 3.520721 3.785670 6.408605 5.685608 4.331748 4.845177 6.072710 6.518544 8.915010 2.531297 3.814490 3.081239 1.790129 1.790514 0.000000 10.425560 4.614289 10.632748 11.293469 10.524527 9.562872 11.057256 2.190919 3.479110 2.787011 1.104328 5.877357 8.597991 8.288679 6.980261 6.348974 7.756211 9.434097 11.827240 2.529521 3.745046 3.824497 2.600617 3.115343 3.811298 0.000000 9.408188 4.101159 9.487549 10.469402 9.761192 9.181345 9.898288 2.212645 2.775401 3.529122 1.106231 5.132253 7.652813 7.555987 6.380965 5.318464 6.676208 8.828324 11.153180 2.521605 2.519496 3.208628 3.827267 3.836494 4.382322 1.786023 0.000000 9.430490 4.166773 9.434987 10.329209 9.986278 9.181106 10.232556 2.202303 2.782182 2.836474 1.106996 5.192787 7.708772 7.636944 6.462607 5.347246 6.705423 8.923664 11.343599 3.103186 3.076198 2.636606 3.215919 2.630261 3.838929 1.783744 1.791997 0.000000 5.100533 2.568606 6.239000 5.402145 3.901743 2.633641 5.671231 4.796313 4.048208 4.851591 6.279602 2.175258 3.418588 2.169776 1.093631 3.444294 3.913714 2.649420 4.990984 4.664337 4.521631 4.507092 5.661204 5.355899 3.987659 6.960744 6.590292 6.683193 0.000000 2.808033 4.665160 2.367712 4.181908 4.980581 5.795912 3.726923 6.527007 4.994358 7.186015 7.250193 3.445820 2.156213 3.444450 3.914798 2.188679 1.095376 4.746706 6.342834 6.924083 4.768856 4.731047 8.271792 7.113589 6.953545 8.329453 7.132180 7.133567 5.008131 0.000000 4.936919 2.786350 4.853322 6.095091 6.145866 6.198353 5.723312 4.127919 2.603590 4.951390 4.740710 2.196109 3.417000 3.945233 3.455406 1.092753 2.164985 5.441385 7.598849 4.634417 2.370037 2.355188 6.003803 4.915117 4.956796 5.825570 4.658026 4.653412 4.358177 2.512409 0.000000 2.373672 7.725478 2.833780 3.275931 3.745185 5.920747 1.031703 9.975589 8.550640 10.608209 10.942297 6.378699 3.763390 4.625277 5.890477 5.772372 4.474274 4.749742 4.422346 10.025306 8.264712 8.613213 11.627403 10.777700 10.092741 11.953774 10.737264 11.067790 6.693625 4.295532 6.483785 0.000000 2.362946 6.764875 3.610038 3.016320 2.146702 4.415987 1.032320 9.108838 7.802373 9.658481 10.235666 5.483038 3.090376 3.447725 4.713825 5.254352 4.159861 3.275965 2.966541 9.035409 7.619361 8.018279 10.618262 9.954247 9.032574 11.174635 10.105051 10.485732 5.342345 4.421272 6.151385 1.749746 0.000000 4.886071 7.242843 6.503867 4.169485 2.130651 2.371856 4.839845 9.577664 8.664429 9.592597 11.025640 6.313834 4.891648 4.035892 4.940177 6.883037 6.266581 2.557650 1.101041 9.382611 8.920723 8.971023 10.362807 9.994978 8.644681 11.744896 11.221974 11.379649 4.797748 7.000609 7.974222 5.488439 3.959926 0.000000 3.818225 7.745368 5.324828 2.806194 2.094613 3.275848 3.908217 10.168028 9.051563 10.246195 11.525865 6.594186 4.490446 4.139237 5.376498 6.808862 5.878131 2.950460 1.102333 10.127614 9.244718 9.184225 11.131879 10.494338 9.373467 12.355612 11.681361 11.741431 5.575285 6.374613 7.861254 4.332740 3.218232 1.815296 0.000000 4.487722 7.891948 6.016023 4.065240 2.080422 3.712985 3.836392 10.271713 9.213611 10.530290 11.621671 6.814306 4.926783 4.468345 5.588217 7.109397 6.272691 3.283788 1.099805 10.050767 9.261090 9.542369 11.359607 10.942812 9.681807 12.418986 11.655426 11.985878 5.702141 6.819913 8.155235 4.288209 2.860276 1.815852 1.818881 0.000000 C12H17NO5S 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 0 270.1970999999998 AuxInfo=1/0/N:10,11,19,16,17,15,9,8,12,14,13,18,7,6,3,4,5,2,1/E:(1,2)(15,16)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:36SOO1O1OO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s8;s8;s8;s2;s1;s13;s12s14;s12;s13s16;s5s6s14;s5;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s17;s16;s7;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6434290 0.1530427 0.1309710 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= 11628 NPrTT= 58419 LenC2= 9721 LenP2D= 30247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.10D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1294.31789093195 -1293.66572190128 0.652169030676 -1294.38503929305 -0.719317391769 -1294.83264806045 -0.447608767401 -1295.01945012928 -0.186802068831 -1295.03324424668 -0.013794117402 -1295.03900756462 -0.005763317942 -1295.04222420863 -0.003216644006 -1295.04250657940 -0.000282370776 -1295.04255311745 -0.000046538051 -1295.04255961078 -0.000006493328 -1295.04245419424 0.000105416539 -1295.04245253967 0.000001654577 -1295.04245463624 -0.000002096573 -1295.04245464062 -0.000000004380 -1295.04245483219 -0.000000191572 -1295.04245484785 -0.000000015666 -1295.04245484953 -0.000000001675 -1295.04245484965 -0.000000000118 -1295.04245484972 -0.000000000070 -1295.04245485 20 1.289819575236e+03 -6.250576385537e+03 2.061228382978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605183. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.37D+02 9.71D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.53D+02 2.43D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 9.26D-01 1.11D-01. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.60D-04 1.64D-03. 78 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 8.04D-08 2.61D-05. 8 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 7.08D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.40D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.280 3.071 182.057 1.806 -4.865 118.747 412.883 2.167 405.712 -9.178 -25.029 239.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2448.500S 2017-05-16T09:43:37.000+02:00 -88.30915 -18.82743 -18.81450 -18.77885 -18.76280 -18.76193 -14.02684 -10.05192 -9.99684 -9.96973 -9.96790 -9.96407 -9.95914 -9.94268 -9.93964 -9.93744 -9.92227 -9.90001 -9.88941 -7.89926 -5.91866 -5.91795 -5.91658 -1.02591 -0.99314 -0.97793 -0.95020 -0.87705 -0.82170 -0.81661 -0.75311 -0.73175 -0.71696 -0.67579 -0.65545 -0.62682 -0.62179 -0.59973 -0.56711 -0.53593 -0.52157 -0.51047 -0.48583 -0.47650 -0.46925 -0.45463 -0.44622 -0.44486 -0.43459 -0.41929 -0.41438 -0.40668 -0.39768 -0.39571 -0.39181 -0.38449 -0.37758 -0.36048 -0.35873 -0.35405 -0.34488 -0.32591 -0.31985 -0.31370 -0.30789 -0.29813 -0.29398 -0.27791 -0.26722 -0.26403 -0.25149 -0.24741 -0.24474 -0.23802 -0.22683 -0.22171 -0.10408 -0.08375 -0.07189 -0.03069 -0.01666 -0.00739 0.01992 0.02565 0.03607 0.06640 0.07257 0.08138 0.08515 0.09370 0.10548 0.10920 0.11190 0.13003 0.13111 0.13719 0.14356 0.14557 0.15068 0.15593 0.16067 0.16312 0.17123 0.17457 0.18692 0.19178 0.19755 0.20165 0.20979 0.22084 0.22577 0.23254 0.24664 0.25685 0.26284 0.26473 0.27048 0.27625 0.28228 0.28579 0.29386 0.29989 0.30831 0.31614 0.32997 0.33241 0.33889 0.34817 0.35867 0.36294 0.36449 0.36758 0.37826 0.38691 0.39359 0.40250 0.41185 0.41969 0.42907 0.43930 0.44263 0.44934 0.45824 0.47132 0.47569 0.47687 0.49297 0.50540 0.51724 0.53818 0.56692 0.57939 0.58925 0.60844 0.61832 0.62865 0.64295 0.65442 0.68912 0.70200 0.70519 0.74024 0.74599 0.77701 0.79528 0.80766 0.81376 0.81600 0.82137 0.83629 0.84573 0.86076 0.88611 0.88935 0.91304 0.92738 0.92897 0.93460 0.95963 0.97797 0.98665 1.01223 1.01809 1.03094 1.03540 1.04013 1.04695 1.08275 1.09346 1.09593 1.10648 1.11522 1.12455 1.12669 1.14691 1.17139 1.19682 1.20821 1.22353 1.25041 1.25650 1.33345 1.34893 1.40262 1.44600 1.55564 1.61189 1.71101 1.79766 5.05793 5.06909 5.12293 7.38313 22.24374 22.47074 22.47946 22.50382 22.53759 22.56772 22.58409 22.62035 22.65380 22.65707 22.69190 22.76331 31.39201 41.41812 41.45623 41.47292 41.53581 41.55050 191.62354 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 S O O O O O N 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 0.948419 -0.262436 -0.541489 -0.526719 -0.317807 -0.227368 -0.720668 -0.097074 -0.286404 -0.687462 -0.694774 0.395438 -0.221645 0.386450 -0.515401 -0.344348 -0.226091 0.183963 -0.513710 0.222115 0.216584 0.206349 0.216653 0.199632 0.245572 0.228010 0.213958 0.207124 0.295531 0.299699 0.267917 0.335293 0.351286 0.265933 0.273270 0.224198 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 S O O O O O N C C C C C C C C C C C C 0.948419 -0.262436 -0.541489 -0.526719 -0.317807 -0.227368 -0.034089 0.125041 0.136529 -0.025605 -0.045682 0.395438 -0.221645 0.386450 -0.219870 -0.076430 0.073607 0.183963 0.249691 0.00000 -1.41229267e+00 2.56733448e-01 1.50616029e+00 2.63280269e+02 3.07132814e+00 1.82057050e+02 1.80590514e+00 -4.86458691e+00 1.18746806e+02 -2.9488 0.0010 0.0012 0.0015 6.2503 7.6399 29.0010 37.0983 44.8907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9204 37.0434 44.8858 65.7743 74.7507 82.4613 88.6438 114.5787 122.4796 148.4269 163.1405 172.0707 191.0299 198.8963 216.0961 230.3779 239.1045 246.5486 261.9495 276.3243 300.7541 334.9407 349.5183 370.3546 382.8902 391.1233 411.5687 436.0911 443.9935 469.2652 482.8040 530.3874 590.3402 620.0456 661.7017 696.5680 743.7183 757.1712 781.5311 814.6539 828.3020 836.4271 839.5586 908.1590 920.1560 921.0608 921.6705 932.4013 955.4843 970.2915 977.2575 988.0819 995.1067 1067.3335 1091.6869 1120.4394 1135.7587 1147.4696 1148.4635 1159.0317 1191.9383 1195.6718 1237.1774 1240.0009 1271.4739 1298.6708 1345.3657 1366.3386 1377.6477 1389.6687 1398.9826 1408.3401 1417.1863 1455.2670 1455.7352 1463.2296 1469.9669 1475.5651 1477.8014 1481.2816 1490.4489 1505.0137 1570.3058 1608.6797 1641.9513 2950.3616 2973.2441 2978.4288 2994.6864 3009.9778 3022.4407 3064.5257 3073.0684 3082.0202 3095.4557 3126.6273 3143.6301 3147.3273 3173.7801 3176.2667 3373.6817 3551.8101 4.2511 2.8458 5.9848 4.0230 1.6603 1.9160 4.5360 4.7086 4.2905 3.6349 5.0806 4.1390 1.7984 1.6401 3.4793 1.8869 2.0980 3.7115 2.9270 3.8184 5.7112 3.9292 3.6829 4.3820 3.3488 2.9953 2.7263 3.0930 5.0393 4.0667 3.8934 4.1400 4.7632 7.0237 7.2122 4.6660 5.4520 4.7180 2.1117 4.7039 3.1350 1.8099 2.5722 2.1242 1.3506 1.6904 3.3788 2.1811 1.7148 1.7437 1.3922 4.1052 6.9984 1.6873 1.7906 1.3099 1.9361 1.5083 1.7543 1.4739 1.7918 2.5191 1.4311 1.7417 2.0605 1.3677 1.4269 1.5650 1.2133 2.6449 1.4521 1.6416 2.3713 1.7013 1.2803 1.1470 1.0459 1.0890 1.0538 1.0505 1.0593 1.0954 6.7330 6.9401 10.5189 1.0548 1.0361 1.0383 1.0848 1.0279 1.1062 1.0994 1.0987 1.0987 1.0994 1.1057 1.1059 1.0900 1.0922 1.0944 1.0404 1.1016 0.0021 0.0023 0.0071 0.0103 0.0055 0.0077 0.0210 0.0364 0.0379 0.0472 0.0797 0.0722 0.0387 0.0382 0.0957 0.0590 0.0707 0.1329 0.1183 0.1718 0.3044 0.2597 0.2651 0.3541 0.2893 0.2700 0.2721 0.3466 0.5853 0.5276 0.5347 0.6862 0.9780 1.5910 1.8606 1.3339 1.7767 1.5937 0.7599 1.8393 1.2672 0.7460 1.0682 1.0322 0.6738 0.8449 1.6911 1.1172 0.9224 0.9672 0.7834 2.3614 4.0831 1.1325 1.2573 0.9688 1.4714 1.1701 1.3633 1.1666 1.4998 2.1218 1.2906 1.5778 1.9626 1.3590 1.5217 1.7214 1.3567 3.0094 1.6744 1.9183 2.8060 2.1229 1.5986 1.4469 1.3315 1.3970 1.3559 1.3581 1.3864 1.4618 9.7820 10.5817 16.7086 5.4099 5.3967 5.4267 5.7320 5.4871 5.9538 6.0831 6.1133 6.1490 6.2069 6.3684 6.4390 6.3614 6.4821 6.5050 6.9765 8.1882 1.3062 0.8606 2.5882 1.1153 1.0884 1.6385 2.9566 3.0795 0.7175 1.1023 1.8892 1.6912 6.2337 3.5190 4.9376 2.4481 2.8559 12.3424 9.6846 7.8744 4.4500 18.7624 5.0291 9.4911 7.1093 68.7458 3.2532 9.7212 42.2806 20.9231 109.2459 38.4719 21.5213 1.4037 4.7161 4.7566 8.9381 1.8488 117.0891 40.8554 18.5933 30.8035 39.0570 13.8736 1.0024 15.8323 86.3497 15.5956 8.5587 16.3427 8.7023 155.4509 150.5684 75.0286 51.3689 0.3079 3.0367 5.7281 1.2145 15.6925 13.2409 33.7938 103.0226 166.3588 338.8732 1.9606 1.3900 3.7969 22.0034 29.3537 22.7420 17.7687 117.8295 45.4086 11.5021 0.7017 1.6843 6.4349 12.7822 13.9560 26.7029 27.4378 135.7226 40.2583 178.8244 26.1135 35.5790 26.8361 6.0574 32.3962 34.6964 26.1123 57.8444 49.2524 34.3641 9.9060 8.5941 5.3853 1.1687 13.1022 23.2464 52.9508 16 8 8 8 8 8 7 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 0.01 0.00 0.02 0.00 0.01 -0.16 0.03 0.00 -0.01 0.07 0.02 0.08 -0.04 0.00 0.07 0.06 -0.02 -0.07 -0.08 -0.02 0.06 0.01 0.01 0.07 0.01 0.01 -0.03 -0.13 -0.06 0.05 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