Gaussian 09 GINC-KIMIK2028 CBGUSER 000078556 EM64L-G09RevD.01 13-Jun-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 232.16899999999987 0 1 AuxInfo=1/0/N:12,16,8,10,14,9,7,11,13,15,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OOO1C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s9;s8;s4s11;s10s13;s5s6s11;s4;s8;s8;s9;s10;s12;s12;s12;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20465.inp" -scrdir="/scratch/" chk=000078556.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 000078556 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 2 3 7 8 13 16 15 28 15 9 10 12 17 18 11 19 14 20 13 15 21 22 23 14 24 25 26 27 1.4559 1.4565 1.7462 1.7785 1.3629 1.426 1.3605 0.981 1.2342 1.3949 1.395 1.5124 1.0941 1.0942 1.3949 1.087 1.3948 1.0863 1.395 1.4563 1.0943 1.0946 1.0947 1.3947 1.0866 1.0946 1.0935 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 13 15 1 1 9 1 1 1 12 12 17 7 7 11 7 7 14 9 9 13 8 8 8 21 21 22 4 4 11 10 10 13 5 5 6 4 4 4 25 25 26 1 1 1 1 1 1 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 7 8 7 8 8 16 28 9 10 10 12 17 18 17 18 18 11 19 19 14 20 20 13 15 15 21 22 23 22 23 23 11 14 14 13 24 24 6 11 11 25 26 27 26 27 27 119.7529 107.9313 107.9048 108.8999 106.9342 104.3726 117.0022 111.8532 120.0282 119.9742 119.9976 111.5099 107.7441 107.7046 110.3349 110.3344 109.1204 119.9953 119.5236 120.4674 120.0039 121.214 118.7808 119.9993 119.1326 120.868 110.3304 111.2139 111.239 108.1007 108.0843 107.7443 120.8827 119.1116 120.0056 119.9982 119.5942 120.4075 122.2514 112.4015 125.347 110.3559 108.2387 110.9407 108.621 110.0019 108.6154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 2 3 3 3 7 7 7 16 16 13 13 13 28 28 1 1 10 10 1 1 9 9 1 1 1 17 17 17 18 18 18 7 7 19 19 7 7 20 20 9 9 15 15 9 9 13 13 4 4 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 16 16 16 15 15 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 14 9 10 9 10 9 10 12 17 18 12 17 18 12 17 18 11 14 25 26 27 6 11 11 19 11 19 14 20 14 20 21 22 23 21 22 23 21 22 23 13 15 13 15 13 24 13 24 4 14 4 14 5 6 5 6 10 24 10 24 24.6155 -155.3933 156.0766 -23.9323 -89.9977 89.9934 65.3647 -173.4178 -55.8263 -64.6907 56.5269 174.1183 179.9966 -58.7858 58.8056 -90.0014 90.0175 -64.0334 177.2254 58.1491 -0.0191 -179.9695 179.9858 1.3235 -0.0054 -178.6676 -179.9847 -0.4029 0.0065 179.5883 -179.8362 -59.8872 60.219 60.4668 -179.5841 -59.4779 -60.1893 59.7597 179.8659 0.004 -179.9629 178.6535 -1.3134 -0.0062 179.867 -179.5981 0.2751 -179.9847 -0.0037 -0.0184 179.9625 -30.0487 150.0027 149.9847 -29.9638 179.9861 0.1139 0.0048 -179.8673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6913 LenP2D= 22499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.29D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00463 0.00587 0.00661 0.01029 0.01208 0.01675 0.02010 0.02114 0.02153 0.02158 0.02164 0.02212 0.02330 0.02680 0.03857 0.04411 0.04569 0.05528 0.05683 0.05877 0.07814 0.08687 0.08745 0.09959 0.10843 0.11428 0.12208 0.14263 0.15110 0.15424 0.15952 0.15995 0.15997 0.16029 0.16073 0.16384 0.16760 0.17267 0.18226 0.20973 0.22259 0.22749 0.23900 0.24116 0.24729 0.24957 0.25074 0.25415 0.26698 0.27478 0.31329 0.33934 0.34173 0.34279 0.34322 0.34327 0.34340 0.34418 0.34556 0.35181 0.35214 0.35269 0.38077 0.40654 0.41112 0.42183 0.43440 0.45095 0.46602 0.48076 0.50204 0.51477 0.53553 0.58601 0.68009 0.89968 0.93214 RFO step: Lambda=-1.88855536D-07. 1 2 3 0.00183833 0.00000151 0.00000000 0.00000093 0.00000012 0.00000012 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 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 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 3.09626 3.09913 3.57067 3.68881 2.61695 2.79303 2.65382 1.87970 2.37525 2.63184 2.66523 2.88176 2.08210 2.08198 2.69705 2.06776 2.64700 2.06946 2.71667 2.80738 2.08931 2.08523 2.08524 2.69481 2.06635 2.08992 2.07947 2.07825 2.13378 1.87855 1.86425 1.86822 1.86155 1.83746 2.14051 1.89719 2.06964 2.06611 2.14635 1.88445 1.81034 1.81208 1.99559 1.99531 1.94515 2.08874 2.11004 2.08440 2.05664 2.10140 2.12374 2.06532 2.04839 2.16278 1.90872 1.93767 1.93788 1.88995 1.88975 1.89863 2.22911 1.96460 2.08931 2.11756 2.11886 2.04600 2.10869 1.95295 2.21984 1.92986 1.82012 1.92450 1.92230 1.91909 1.94617 0.38733 -2.70559 2.71022 -0.38270 -1.59659 1.59368 1.14141 -3.01801 -0.98297 -1.16683 0.95694 2.99198 3.13530 -1.02412 1.01092 -0.54009 2.58194 -0.57840 -2.64423 1.54768 -0.02361 3.05962 -3.11652 0.02591 -0.02598 3.11645 3.08033 -0.00547 -0.01031 -3.09611 3.14001 -1.05878 1.05574 1.13525 -3.06354 -0.94902 -1.13641 0.94798 3.06250 0.06916 -2.95330 -3.07326 0.18747 0.00150 -3.09674 3.08655 -0.01170 3.04330 -0.07750 -0.22584 2.93655 -0.41343 2.66526 2.85457 -0.34993 -3.08084 0.01915 0.04294 -3.14025 0.00000 -0.00002 0.00010 -0.00007 0.00006 0.00003 0.00005 -0.00002 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00007 0.00001 -0.00005 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00008 -0.00008 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00006 -0.00007 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00009 0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00022 0.00021 0.00023 -0.00001 0.00013 0.00009 0.00010 -0.00014 -0.00009 0.00011 -0.00012 0.00002 0.00001 0.00001 0.00018 -0.00001 0.00021 0.00003 -0.00002 -0.00009 0.00001 0.00007 0.00008 0.00006 -0.00001 0.00007 0.00001 -0.00004 0.00006 -0.00001 0.00001 0.00009 -0.00003 -0.00015 0.00001 -0.00005 -0.00005 -0.00004 0.00010 0.00005 0.00006 0.00000 -0.00004 -0.00002 -0.00004 -0.00005 0.00002 0.00003 -0.00007 0.00013 -0.00007 -0.00002 -0.00016 0.00016 0.00005 0.00013 0.00011 -0.00008 -0.00010 -0.00012 0.00009 -0.00013 0.00003 0.00001 -0.00008 0.00007 0.00010 -0.00008 -0.00003 -0.00004 -0.00009 0.00010 -0.00003 0.00002 0.00004 -0.00054 -0.00081 -0.00040 -0.00067 -0.00047 -0.00074 0.00049 0.00051 0.00048 0.00043 0.00045 0.00043 0.00042 0.00043 0.00041 0.00070 0.00063 -0.00198 -0.00188 -0.00192 -0.00004 -0.00016 -0.00027 -0.00032 0.00001 -0.00003 0.00028 0.00043 -0.00001 0.00014 -0.00030 -0.00029 -0.00028 -0.00039 -0.00038 -0.00037 -0.00028 -0.00027 -0.00026 -0.00009 0.00004 -0.00005 0.00009 0.00008 0.00005 -0.00006 -0.00010 0.00008 0.00017 -0.00009 -0.00001 0.00012 0.00000 0.00028 0.00016 -0.00009 -0.00006 -0.00016 -0.00013 -0.00011 -0.00014 0.00035 -0.00036 -0.00007 0.00008 0.00004 0.00002 0.00002 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00005 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00008 -0.00007 0.00000 0.00010 0.00012 0.00010 -0.00029 0.00001 -0.00008 -0.00009 0.00006 0.00003 0.00018 0.00007 -0.00004 -0.00007 -0.00001 -0.00009 -0.00003 0.00001 0.00002 0.00000 0.00006 -0.00006 0.00003 -0.00009 0.00004 0.00000 0.00000 -0.00006 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00007 -0.00009 0.00003 -0.00015 0.00010 0.00002 0.00009 -0.00006 0.00001 -0.00086 -0.00083 -0.00087 -0.00083 -0.00084 -0.00081 0.00095 0.00099 0.00090 0.00091 0.00094 0.00086 0.00086 0.00089 0.00081 0.00215 0.00207 0.00099 0.00091 0.00083 -0.00038 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00007 0.00004 -0.00004 -0.00049 -0.00044 -0.00046 -0.00064 -0.00059 -0.00062 -0.00044 -0.00038 -0.00041 0.00002 0.00013 0.00003 0.00015 -0.00009 -0.00004 -0.00001 0.00004 -0.00015 -0.00007 -0.00029 -0.00020 -0.00145 -0.00108 -0.00133 -0.00095 0.00018 0.00013 0.00011 0.00006 0.00010 0.00006 0.00058 -0.00037 0.00006 0.00017 0.00013 -0.00012 -0.00007 0.00004 -0.00011 0.00002 0.00001 0.00001 0.00018 0.00001 0.00016 0.00003 -0.00006 -0.00011 -0.00001 0.00005 0.00007 0.00009 -0.00002 0.00005 0.00001 -0.00012 -0.00001 -0.00001 0.00011 0.00021 0.00006 -0.00045 0.00002 -0.00013 -0.00014 0.00002 0.00013 0.00023 0.00013 -0.00005 -0.00011 -0.00003 -0.00013 -0.00009 0.00003 0.00005 -0.00006 0.00019 -0.00012 0.00001 -0.00025 0.00020 0.00005 0.00013 0.00005 -0.00004 -0.00009 -0.00012 0.00010 -0.00013 0.00002 0.00000 -0.00004 0.00005 0.00018 -0.00016 0.00000 -0.00019 0.00000 0.00012 0.00006 -0.00004 0.00005 -0.00140 -0.00164 -0.00126 -0.00151 -0.00131 -0.00155 0.00144 0.00149 0.00138 0.00134 0.00139 0.00128 0.00128 0.00133 0.00122 0.00285 0.00269 -0.00099 -0.00097 -0.00109 -0.00042 -0.00019 -0.00024 -0.00030 0.00001 -0.00005 0.00028 0.00036 0.00003 0.00011 -0.00079 -0.00072 -0.00074 -0.00104 -0.00097 -0.00099 -0.00072 -0.00065 -0.00067 -0.00008 0.00018 -0.00002 0.00024 -0.00001 0.00000 -0.00007 -0.00006 -0.00007 0.00010 -0.00038 -0.00021 -0.00133 -0.00108 -0.00104 -0.00079 0.00008 0.00007 -0.00006 -0.00007 3.09636 3.09920 3.57125 3.68844 2.61700 2.79320 2.65395 1.87957 2.37518 2.63189 2.66512 2.88178 2.08211 2.08199 2.69723 2.06777 2.64717 2.06949 2.71661 2.80727 2.08930 2.08528 2.08531 2.69491 2.06633 2.08997 2.07948 2.07813 2.13377 1.87854 1.86436 1.86843 1.86161 1.83702 2.14053 1.89706 2.06950 2.06613 2.14648 1.88468 1.81046 1.81203 1.99547 1.99528 1.94502 2.08865 2.11008 2.08446 2.05658 2.10159 2.12362 2.06533 2.04814 2.16299 1.90877 1.93780 1.93793 1.88992 1.88966 1.89852 2.22922 1.96448 2.08933 2.11755 2.11881 2.04605 2.10887 1.95278 2.21984 1.92967 1.82013 1.92462 1.92236 1.91905 1.94622 0.38593 -2.70723 2.70895 -0.38421 -1.59789 1.59213 1.14285 -3.01652 -0.98159 -1.16549 0.95833 2.99326 3.13657 -1.02279 1.01214 -0.53724 2.58463 -0.57939 -2.64520 1.54659 -0.02403 3.05943 -3.11676 0.02561 -0.02597 3.11640 3.08061 -0.00512 -0.01028 -3.09601 3.13922 -1.05950 1.05500 1.13421 -3.06451 -0.95001 -1.13713 0.94733 3.06183 0.06908 -2.95312 -3.07328 0.18771 0.00150 -3.09674 3.08648 -0.01176 3.04323 -0.07740 -0.22622 2.93634 -0.41476 2.66418 2.85353 -0.35072 -3.08075 0.01922 0.04289 -3.14032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000027 0.006979 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.905692e-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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 2 3 7 8 13 16 15 28 15 9 10 12 17 18 11 19 14 20 13 15 21 22 23 14 24 25 26 27 1.6385 1.64 1.8895 1.952 1.3848 1.478 1.4043 0.9947 1.2569 1.3927 1.4104 1.525 1.1018 1.1017 1.4272 1.0942 1.4007 1.0951 1.4376 1.4856 1.1056 1.1035 1.1035 1.426 1.0935 1.1059 1.1004 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 7 13 15 1 1 9 1 1 1 12 12 17 7 7 11 7 7 14 9 9 13 8 8 8 21 21 22 4 4 11 10 10 13 5 5 6 4 4 4 25 25 26 1 1 1 1 1 1 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 7 8 7 8 8 16 28 9 10 10 12 17 18 17 18 18 11 19 19 14 20 20 13 15 15 21 22 23 22 23 23 11 14 14 13 24 24 6 11 11 25 26 27 26 27 27 122.2566 107.6328 106.8135 107.0413 106.659 105.2789 122.6424 108.7008 118.5814 118.3795 122.9766 107.9709 103.7246 103.8246 114.3386 114.3228 111.4489 119.6759 120.8967 119.4274 117.8369 120.4016 121.6816 118.3344 117.364 123.9182 109.3616 111.0202 111.0321 108.2862 108.2746 108.7836 127.7188 112.5635 119.7085 121.3271 121.4016 117.2272 120.8193 111.8957 127.1874 110.5729 104.2853 110.2657 110.1396 109.9556 111.5071 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 2 2 3 3 8 8 2 2 2 3 3 3 7 7 7 16 16 13 13 13 28 28 1 1 10 10 1 1 9 9 1 1 1 17 17 17 18 18 18 7 7 19 19 7 7 20 20 9 9 15 15 9 9 13 13 4 4 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 16 16 16 15 15 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 9 10 9 10 9 10 12 17 18 12 17 18 12 17 18 11 14 25 26 27 6 11 11 19 11 19 14 20 14 20 21 22 23 21 22 23 21 22 23 13 15 13 15 13 24 13 24 4 14 4 14 5 6 5 6 10 24 10 22.1923 -155.0189 155.2839 -21.9273 -91.4776 91.3112 65.3978 -172.9193 -56.32 -66.8544 54.8286 171.4278 179.6392 -58.6778 57.9214 -30.9451 147.9342 -33.1398 -151.5035 88.6754 -1.353 175.3035 -178.5635 1.4845 -1.4885 178.5595 176.4898 -0.3137 -0.5908 -177.3943 179.9095 -60.6634 60.4895 65.0452 -175.5277 -54.3748 -65.1117 54.3154 175.4683 3.9625 -169.2115 -176.0848 10.7411 0.0862 -177.4304 176.8463 -0.6703 174.3682 -4.4402 -12.9395 168.252 -23.6875 152.7079 163.5548 -20.0497 -176.5189 1.0974 2.4604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.16899999999987 AuxInfo=1/0/N:12,16,8,10,14,9,7,11,13,15,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OOO1C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s9;s8;s4s11;s10s13;s5s6s11;s4;s8;s8;s9;s10;s12;s12;s12;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455921 0.000000 1.456503 2.519087 0.000000 5.898723 6.500997 6.513404 0.000000 5.216432 4.830945 6.402019 4.091341 0.000000 6.279642 6.361317 7.362184 2.757381 2.272982 0.000000 1.746175 2.595044 2.611162 4.152568 4.100192 4.766884 0.000000 1.778513 2.622012 2.606444 6.569810 5.994921 6.771489 2.784604 0.000000 2.726284 2.949892 3.860394 3.667269 2.730671 3.569606 1.394887 3.571229 0.000000 2.725668 3.844872 2.968480 3.653083 4.918510 5.068124 1.395021 3.570583 2.416101 0.000000 4.024361 4.326385 4.998002 2.399016 2.341344 2.392460 2.415990 4.769397 1.394924 2.789710 0.000000 2.724516 3.163241 3.138098 8.070064 7.210580 8.179522 4.153890 1.512402 4.934502 4.933746 6.207200 0.000000 4.535910 5.173511 5.193490 1.362942 3.586464 2.947508 2.789735 5.266951 2.416102 2.415801 1.394960 6.753841 0.000000 4.023919 4.979791 4.346167 2.377521 4.713518 4.320688 2.416110 4.768873 2.789900 1.394807 2.416025 6.206540 1.394745 0.000000 5.180254 5.176049 6.284402 2.842841 1.360500 1.234238 3.741394 5.831838 2.458567 4.245900 1.456299 7.205697 2.480175 3.755583 0.000000 6.668550 7.146926 7.159952 1.425966 4.460773 3.359079 4.965452 7.601705 4.470019 4.453020 3.237385 9.064848 2.378192 3.214089 3.451914 0.000000 2.355023 3.524866 2.803196 6.348838 6.455677 6.896570 2.932438 1.094069 3.890569 3.290356 4.888742 2.152758 5.111331 4.426008 6.066606 7.450069 0.000000 2.354583 2.816280 3.513742 6.355194 5.415454 6.165693 2.932052 1.094218 3.290595 3.890120 4.426509 2.152863 5.111642 4.888615 5.288046 7.457812 1.782852 0.000000 2.861043 2.574198 4.185789 4.554297 2.447426 3.832449 2.149802 3.597920 1.087005 3.397875 2.159874 4.783266 3.404222 3.876718 2.676250 5.297369 4.178853 3.132642 0.000000 2.889940 4.200145 2.617258 4.516524 5.978748 6.133643 2.167224 3.631313 3.408541 1.086314 3.875832 4.817222 3.391860 2.141164 5.332085 5.249679 3.165804 4.209857 4.304997 0.000000 3.696183 4.152455 4.129034 8.620254 7.840472 8.653208 4.936170 2.152837 5.639305 5.639835 6.832123 1.094250 7.356473 6.832498 7.772761 9.715169 2.496607 2.494900 5.477675 5.513752 0.000000 2.939668 2.839487 3.513766 8.471920 7.073795 8.308259 4.479734 2.164179 5.066342 5.470390 6.412748 1.094628 7.139916 6.736447 7.274598 9.394849 3.070104 2.505542 4.696932 5.476994 1.771971 0.000000 2.942938 3.541432 2.813734 8.468106 7.893546 8.860422 4.481845 2.164516 5.473355 5.066579 6.738698 1.094661 7.140806 6.412642 7.855170 9.390177 2.504091 3.070485 5.446512 4.730364 1.771813 1.768297 0.000000 4.875849 5.936680 4.959700 2.620138 5.676045 5.024039 3.398106 5.548838 3.876525 2.150191 3.403494 6.940971 2.158782 1.086646 4.636144 3.291599 5.047583 5.758231 4.963301 2.454485 7.523790 7.562809 7.042412 0.000000 6.628791 7.212499 6.898248 2.077841 5.187773 4.354397 4.997204 7.675688 4.780643 4.273458 3.745402 9.098346 2.705504 3.072041 4.259622 1.094601 7.463643 7.687456 5.693396 4.898665 9.799767 9.474928 9.297454 2.909768 0.000000 7.706067 8.189621 8.213847 2.050615 5.145266 3.691748 5.983077 8.548672 5.434597 5.435517 4.125628 10.032188 3.281815 4.127037 4.103467 1.093453 8.351805 8.351680 6.223854 6.202109 10.632138 10.383519 10.384818 4.054624 1.777117 0.000000 6.582811 6.841016 7.168845 2.084961 3.767680 3.056267 4.952607 7.644594 4.260060 4.713279 3.074947 9.065392 2.672722 3.677418 3.013429 1.094546 7.649218 7.450632 4.929592 5.595740 9.772903 9.269477 9.430244 3.998824 1.793266 1.777010 0.000000 6.148896 5.677085 7.361701 4.653025 0.981020 2.388021 5.070922 6.851907 3.690869 5.871820 3.208596 8.028500 4.365780 5.581310 1.951147 4.920461 7.333000 6.195513 3.330552 6.939956 8.611876 7.838715 8.759556 6.499409 5.747369 5.447912 4.159966 0.000000 0.9568637 0.2666135 0.2311694 -18.74058 -10.04877 -9.99743 -9.95697 -9.95036 -9.94934 -9.94790 -9.94761 -9.93827 -9.93660 -9.90470 -7.91520 -5.93508 -5.93198 -5.93013 -1.07780 -1.04660 -1.00311 -0.95562 -0.95547 -0.83420 -0.76934 -0.74570 -0.73357 -0.67727 -0.64535 -0.62945 -0.59756 -0.58520 -0.53884 -0.51630 -0.49607 -0.47864 -0.46640 -0.44514 -0.44272 -0.43658 -0.42603 -0.42087 -0.41282 -0.40816 -0.40073 -0.38591 -0.38031 -0.36295 -0.35774 -0.35511 -0.34746 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22.25025 22.47474 22.50718 22.51329 22.55182 22.57055 22.62952 22.65877 22.69210 22.77865 41.44213 41.52095 41.53715 41.54274 41.55461 191.69895 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.31150 -18.82302 -18.79349 -18.77100 -18.74107 -18.74058 -10.04877 -9.99743 -9.95697 -9.95036 -9.94934 -9.94790 -9.94761 -9.93827 -9.93660 -9.90470 -7.91520 -5.93508 -5.93198 -5.93013 -1.07780 -1.04660 -1.00311 -0.95562 -0.95547 -0.83420 -0.76934 -0.74570 -0.73357 -0.67727 -0.64535 -0.62945 -0.59756 -0.58520 -0.53884 -0.51630 -0.49607 -0.47864 -0.46640 -0.44514 -0.44272 -0.43658 -0.42603 -0.42087 -0.41282 -0.40816 -0.40073 -0.38591 -0.38031 -0.36295 -0.35774 -0.35511 -0.34746 -0.33175 -0.31626 -0.29091 -0.27314 -0.27016 -0.25605 -0.25466 -0.25111 -0.24703 -0.24372 -0.22682 -0.10264 -0.08068 -0.02723 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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 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 H 1S 2S 18 H 1S 2S 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 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 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 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 H 1S|2S|18 H 1S|2S|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 0.74089 1.22759 0.97465 1.00659 1.14475 0.43098 1.79993 1.80041 1.80037 0.20828 0.20699 0.20838 0.75137 0.76084 0.75260 0.48202 0.19728 0.41835 1.13253 0.85909 0.95322 1.03147 1.23769 1.00695 1.16686 0.46783 0.30844 0.42170 1.13253 0.85909 0.95292 1.03106 1.17901 1.03417 1.19835 0.42652 0.33022 0.44480 1.13215 0.85959 0.93109 0.89020 1.00817 1.36807 1.11318 0.16197 0.44605 0.33510 1.13228 0.85946 0.94986 0.87319 1.21686 1.04409 1.21859 0.43251 0.24126 0.44347 1.13251 0.85915 0.97594 0.85471 1.05756 1.27023 1.05802 0.23894 0.42960 0.33063 1.17420 0.81384 0.74107 0.56301 0.87659 0.94775 0.85636 -0.08855 0.01549 0.24075 1.17418 0.81411 0.72568 0.69367 0.91597 0.96523 0.84594 0.11275 0.21499 0.09693 1.17435 0.81385 0.75282 0.58089 0.91678 0.97571 0.73266 -0.00454 0.19635 0.18052 1.17438 0.81398 0.75685 0.53110 0.94277 0.94098 0.73678 0.05357 0.07842 0.19664 1.17421 0.81384 0.75615 0.38751 0.92379 0.91555 0.82917 -0.14277 -0.08156 0.22468 1.17416 0.81438 0.72336 0.68108 0.84469 0.95214 0.94426 0.09398 0.21346 0.20974 1.17440 0.81378 0.77675 0.30333 0.81333 0.95777 0.78721 -0.02319 -0.00303 0.16922 1.17433 0.81401 0.75402 0.52957 0.91825 0.94736 0.77781 0.01388 0.17081 0.23767 1.17450 0.81383 0.80370 0.21106 0.87019 0.84957 0.77620 0.15031 0.15271 0.12997 1.17430 0.81433 0.74924 0.67392 0.89627 0.96798 0.79586 0.16387 0.17862 0.11317 0.50842 0.23339 0.50848 0.23317 0.50767 0.17909 0.51232 0.19973 0.51040 0.25681 0.50926 0.23546 0.50915 0.23508 0.51333 0.21735 0.51883 0.26164 0.51536 0.23534 0.51849 0.25761 0.47550 0.13346 -1.9373 0.6845 2.1090 2.9444 -104.4016 -91.9336 -107.0136 -3.1379 27.2175 -0.6160 -3.2853 9.1826 -5.8973 -3.1379 27.2175 -0.6160 -86.3807 -18.8743 13.9749 -71.7419 -2.4122 12.5583 -27.7544 -0.3228 4.0799 -4.9332 -4401.0393 -892.2406 -406.9610 -125.0966 300.1826 122.5208 29.1682 1.1344 0.3499 -907.6432 -860.6034 -265.7182 19.5191 56.3074 7.7596 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 0 232.16899999999987 AuxInfo=1/0/N:12,16,8,10,14,9,7,11,13,15,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OOO1C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s9;s8;s4s11;s10s13;s5s6s11;s4;s8;s8;s9;s10;s12;s12;s12;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638469 0.000000 1.639990 2.870957 0.000000 6.059618 6.752657 6.654516 0.000000 5.260611 4.849841 6.654247 4.445888 0.000000 6.448561 6.549365 7.653678 3.113199 2.315326 0.000000 1.889516 2.851394 2.841849 4.174918 4.109351 4.823275 0.000000 1.952034 2.888825 2.887124 6.919546 6.002706 7.000289 3.053625 0.000000 2.833341 3.116556 4.081426 3.780425 2.717250 3.644567 1.392712 3.819216 0.000000 2.844780 4.102569 3.103730 3.651655 5.032277 5.187874 1.410378 3.826713 2.463144 0.000000 4.174227 4.517669 5.240527 2.533844 2.394830 2.458487 2.438193 5.056693 1.427215 2.867716 0.000000 2.823619 3.325561 3.338955 8.397455 7.192166 8.406757 4.386733 1.524962 5.149488 5.160575 6.469250 0.000000 4.688816 5.397980 5.384360 1.384830 3.742642 3.077148 2.800899 5.583737 2.459924 2.464288 1.437598 7.045506 0.000000 4.145514 5.213201 4.473995 2.338124 4.864380 4.452053 2.407536 5.045754 2.823410 1.400734 2.476333 6.459019 1.426033 0.000000 5.307126 5.322197 6.548863 3.127809 1.404339 1.256930 3.765520 6.015549 2.488590 4.340013 1.485601 7.377961 2.580150 3.858023 0.000000 7.031830 7.453667 7.724549 1.478009 4.332721 2.838490 5.184979 8.015942 4.497497 4.892590 3.128513 9.466733 2.512034 3.675546 3.134946 0.000000 2.458651 3.762914 2.979670 6.658189 6.441586 7.097581 3.129069 1.101802 4.085375 3.498135 5.139373 2.219098 5.398518 4.672234 6.215875 7.887536 0.000000 2.460091 2.995905 3.761488 6.703035 5.308875 6.339132 3.123649 1.101737 3.491420 4.087355 4.667467 2.218857 5.390310 5.120460 5.405127 7.703828 1.820869 0.000000 2.948074 2.669905 4.416340 4.695486 2.326818 3.894736 2.168406 3.831219 1.094211 3.451548 2.183759 4.989959 3.452964 3.917303 2.681119 5.211388 4.361864 3.332332 0.000000 2.951325 4.420765 2.643236 4.520916 6.087341 6.269321 2.179833 3.839086 3.445951 1.095113 3.962275 5.001664 3.464548 2.184627 5.434008 5.811734 3.341182 4.365265 4.342320 0.000000 3.824690 4.328061 4.336523 9.035665 7.820675 8.926917 5.205516 2.160050 5.904595 5.913308 7.153359 1.105614 7.719000 7.148554 7.982750 10.141384 2.591141 2.591305 5.735603 5.746648 0.000000 3.000053 2.914035 3.711698 8.753016 7.012961 8.492000 4.672682 2.179520 5.236854 5.655550 6.622685 1.103457 7.375725 6.937683 7.405045 9.696217 3.125765 2.549691 4.862953 5.618984 1.790414 0.000000 2.998545 3.687308 2.929118 8.719461 7.892961 9.064304 4.676258 2.179673 5.644455 5.251836 6.958626 1.103462 7.381833 6.618792 8.007624 9.840879 2.550492 3.125662 5.608392 4.878151 1.790287 1.794263 0.000000 5.022996 6.193673 5.085427 2.476816 5.834778 5.138025 3.415270 5.860939 3.915858 2.180322 3.449014 7.238214 2.157793 1.093465 4.726955 3.852022 5.342296 6.024380 5.009524 2.545640 7.891748 7.802990 7.297233 0.000000 6.740486 6.972224 7.445458 2.134572 3.910385 2.987101 4.996443 7.925943 4.225138 4.885809 2.985649 9.306356 2.690873 3.853995 2.970308 1.105940 7.925713 7.633668 4.825713 5.824801 10.062670 9.428534 9.663164 4.192015 0.000000 7.863487 8.369908 8.400015 2.048913 5.418079 3.861419 6.015088 8.885465 5.471571 5.528651 4.144072 10.337982 3.303816 4.220079 4.234944 1.100408 8.678266 8.643457 6.241449 6.336436 11.020189 10.615888 10.644029 4.121229 1.808877 0.000000 7.457354 7.792816 8.323314 2.126033 4.082470 2.173423 5.624021 8.260761 4.755590 5.490508 3.332514 9.728139 3.026431 4.329928 2.883873 1.099761 8.168452 7.811221 5.338459 6.472113 10.327729 9.929978 10.209550 4.601703 1.806318 1.818715 0.000000 6.186260 5.695057 7.619391 5.025629 0.994694 2.371325 5.073412 6.799191 3.682024 5.973340 3.250000 7.954883 4.511241 5.721922 1.964012 4.710865 7.254562 6.017506 3.239945 7.038188 8.515837 7.733574 8.717182 6.648207 4.337722 5.767502 4.254681 0.000000 0.9048099 0.2489486 0.2145792 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= 187 187 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6842 LenP2D= 22055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.33D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1160.59109882151 -1160.46817990815 0.122918913360 -1160.97377151005 -0.505591601904 -1160.91940472046 0.054366789589 -1161.11590876322 -0.196504042760 -1161.18389186110 -0.067983097877 -1161.18598721514 -0.002095354046 -1161.18724504042 -0.001257825281 -1161.18730774317 -0.000062702748 -1161.18731025964 -0.000002516465 -1161.18731156618 -0.000001306546 -1161.18731950576 -0.000007939577 -1161.18731965446 -0.000000148696 -1161.18731960920 0.000000045258 -1161.18731970577 -0.000000096572 -1161.18731971603 -0.000000010258 -1161.18731971664 -0.000000000610 -1161.18731971672 -0.000000000080 -1161.18731971668 0.000000000035 -1161.18731971672 -0.000000000033 -1161.18731972 20 1.158877215999e+03 -5.282073765743e+03 1.686723201572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.62209395e-01 2.69312119e-01 8.29741797e-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 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.047773237 0.004386944 0.096585920 0.010848825 -0.159001087 -0.088507040 0.076863037 0.149591288 -0.068848099 -0.011839778 0.005536890 0.026772044 0.019518623 -0.016038492 -0.020313610 -0.027420845 -0.004541770 0.015236086 -0.049616999 0.008511544 0.012355368 0.013261380 -0.006864606 0.050411235 0.014359080 -0.005045053 -0.000493649 0.004288139 0.011373743 0.002322706 0.008549797 -0.009792572 -0.005275729 0.008355657 -0.001382990 -0.005590899 0.001729852 0.009924904 -0.000876149 0.006536347 0.009707964 -0.000268815 -0.005059501 0.005263822 0.006295968 -0.012625121 0.003504135 -0.012052341 -0.003758853 0.004938176 0.002278728 -0.005328564 -0.003245357 0.002043294 -0.000114513 -0.005229435 -0.003885561 0.006710544 0.002904120 -0.002414200 0.001133024 -0.000661737 0.005803766 0.001254018 -0.005453705 -0.002864514 0.003352984 0.004758949 -0.002185537 -0.004251857 0.003637490 0.001134550 0.002409266 0.006854687 -0.007135355 -0.003167668 -0.000264698 0.004146200 -0.000470997 -0.005845514 -0.007091809 -0.007742642 -0.007527640 0.002417440 0.159001087 0.032420175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1161.27182405981 -1161.27185292639 -0.000028866581 -1161.27185134399 0.000001582406 -1161.27185331704 -0.000001973050 -1161.27185331795 -0.000000000909 -1161.27185335531 -0.000000037367 -1161.27185336574 -0.000000010431 -1161.27185336591 -0.000000000171 -1161.27185336597 -0.000000000051 -1161.27185336597 -0.000000000010 -1161.27185337 10 1.156726780107e+03 -5.185286577274e+03 1.640093076250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.283695 -18.825629 -18.817925 -18.783726 -18.754931 -18.754740 -10.059310 -10.009869 -9.962142 -9.960599 -9.958492 -9.958102 -9.949815 -9.949759 -9.938532 -9.910880 -7.876144 -5.895992 -5.894266 -5.892964 -1.033751 -0.994199 -0.957780 -0.951700 -0.866950 -0.820452 -0.742358 -0.734195 -0.724496 -0.669524 -0.638378 -0.621198 -0.588931 -0.573086 -0.536514 -0.507166 -0.482908 -0.465571 -0.460605 -0.440586 -0.437115 -0.429813 -0.423951 -0.418450 -0.408500 -0.401355 -0.391787 -0.381543 -0.372331 -0.361962 -0.355961 -0.354286 -0.353748 -0.335659 -0.317724 -0.296673 -0.283594 -0.267240 -0.253051 -0.242446 -0.233061 -0.230786 -0.229239 -0.224913 -0.109033 -0.079681 -0.068562 -0.036768 -0.010068 -0.000804 0.013709 0.021050 0.028805 0.069267 0.077389 0.088686 0.095848 0.103666 0.121999 0.132452 0.140831 0.142507 0.151088 0.156650 0.163744 0.171436 0.176086 0.179395 0.192246 0.197258 0.207563 0.219739 0.228590 0.238194 0.246695 0.254326 0.269841 0.271111 0.272871 0.279678 0.285729 0.296074 0.301498 0.314185 0.326303 0.344374 0.350738 0.362873 0.365323 0.369774 0.374015 0.393382 0.396489 0.411177 0.427907 0.432720 0.443919 0.458073 0.488923 0.495050 0.507755 0.527577 0.560658 0.573596 0.587557 0.596318 0.607817 0.620664 0.642593 0.656093 0.671553 0.682911 0.714367 0.733945 0.740981 0.757656 0.769174 0.776972 0.790770 0.800630 0.822546 0.842082 0.856329 0.871922 0.879339 0.891080 0.906717 0.933772 0.941723 0.957089 0.969491 1.004249 1.013564 1.040615 1.055175 1.068946 1.074233 1.080927 1.104153 1.108173 1.138535 1.149214 1.164071 1.212029 1.258644 1.340272 1.385556 1.412722 1.502769 1.555521 1.697386 1.739103 5.077426 5.146981 5.178584 7.390619 22.230873 22.455023 22.487672 22.503246 22.532350 22.561324 22.610024 22.638515 22.677420 22.748139 41.425490 41.437036 41.447316 41.527183 41.531468 191.637087 121.097974 29.116127 29.116356 29.116891 29.119548 29.119627 15.956910 15.956877 15.952617 15.953959 15.958194 15.956148 15.952858 15.955090 15.954007 15.956895 18.405326 17.467700 17.473050 17.475535 2.496326 2.553980 2.572949 2.854287 2.838437 1.589654 1.807763 1.622006 1.632626 1.811780 2.028936 1.786007 1.527885 1.699013 1.967887 1.550879 1.778691 1.513666 1.609435 1.084526 1.787914 1.615952 1.663723 1.350095 1.638862 1.598172 1.616655 2.260380 1.541962 1.223958 1.618360 1.648053 1.713336 1.138050 1.656962 2.262865 2.141368 1.335594 2.386494 2.196767 2.142147 2.030477 2.311097 2.095725 1.895339 1.950431 2.852925 2.023273 2.724061 2.525960 2.781367 1.956330 1.761799 1.219764 1.811251 1.444790 1.142545 1.776849 1.546248 1.515734 2.006724 1.555137 1.102199 1.243254 1.232240 1.056030 1.304286 1.391813 1.676153 1.533010 1.239166 1.148324 2.011175 1.491649 1.657060 1.567623 1.494631 1.431893 1.487779 1.435513 1.793821 1.720084 1.627756 1.887957 1.698483 1.957180 1.533256 1.732206 2.080655 2.115421 1.775462 2.396521 2.115753 1.902588 2.330485 2.017270 1.888636 2.039751 1.905771 2.530622 2.206516 2.069120 2.978466 2.461266 2.999510 2.407399 2.818019 2.279020 2.286525 2.493523 2.649237 2.539574 2.567570 2.574932 2.687352 2.723973 2.669588 2.880980 2.738169 2.738728 2.717217 2.685361 2.744082 2.712204 3.000077 2.729915 2.699991 3.023736 2.852937 2.937192 2.978718 2.868333 2.921550 2.876122 2.838453 2.654446 2.702256 2.700396 2.748768 2.875669 2.953631 2.887497 2.653764 2.819209 2.758324 2.775822 4.803028 3.016353 4.804610 4.806006 5.229731 5.388389 13.862179 13.879119 13.821532 29.762683 57.409979 57.404496 57.406921 57.391391 57.406293 57.403053 57.381293 57.397286 57.396772 57.384828 105.857565 105.855027 105.854177 105.842270 105.841188 495.390564 1.156726780107D+03 PT5262.700S 2017-06-13T09:44:06.000+02:00 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 S O O O O O C C C C C C C C C C H H H H H H H H H H H H 1.087748 -0.585776 -0.588665 -0.245555 -0.411559 -0.207283 -0.140515 -0.559463 -0.319391 -0.225470 0.199423 -0.651240 0.230425 -0.337722 0.067946 -0.527567 0.258183 0.258351 0.313236 0.287956 0.232791 0.255279 0.255768 0.269328 0.219529 0.249302 0.223900 0.391042 0.00000 -18.75474 -10.05931 -10.00987 -9.96214 -9.96060 -9.95849 -9.95810 -9.94982 -9.94976 -9.93853 -9.91088 -7.87614 -5.89599 -5.89427 -5.89296 -1.03375 -0.99420 -0.95778 -0.95170 -0.86695 -0.82045 -0.74236 -0.73420 -0.72450 -0.66952 -0.63838 -0.62120 -0.58893 -0.57309 -0.53651 -0.50717 -0.48291 -0.46557 -0.46061 -0.44059 -0.43712 -0.42981 -0.42395 -0.41845 -0.40850 -0.40135 -0.39179 -0.38154 -0.37233 -0.36196 -0.35596 -0.35429 -0.35375 -0.33566 -0.31772 -0.29667 -0.28359 -0.26724 -0.25305 -0.24245 -0.23306 -0.23079 -0.22924 -0.22491 -0.10903 -0.07968 -0.06856 -0.03677 -0.01007 -0.00080 0.01371 0.02105 0.02880 0.06927 0.07739 0.08869 0.09585 0.10367 0.12200 0.13245 0.14083 0.14251 0.15109 0.15665 0.16374 0.17144 0.17609 0.17940 0.19225 0.19726 0.20756 0.21974 0.22859 0.23819 0.24669 0.25433 0.26984 0.27111 0.27287 0.27968 0.28573 0.29607 0.30150 0.31419 0.32630 0.34437 0.35074 0.36287 0.36532 0.36977 0.37402 0.39338 0.39649 0.41118 0.42791 0.43272 0.44392 0.45807 0.48892 0.49505 0.50775 0.52758 0.56066 0.57360 0.58756 0.59632 0.60782 0.62066 0.64259 0.65609 0.67155 0.68291 0.71437 0.73395 0.74098 0.75766 0.76917 0.77697 0.79077 0.80063 0.82255 0.84208 0.85633 0.87192 0.87934 0.89108 0.90672 0.93377 0.94172 0.95709 0.96949 1.00425 1.01356 1.04062 1.05518 1.06895 1.07423 1.08093 1.10415 1.10817 1.13853 1.14921 1.16407 1.21203 1.25864 1.34027 1.38556 1.41272 1.50277 1.55552 1.69739 1.73910 5.07743 5.14698 5.17858 7.39062 22.23087 22.45502 22.48767 22.50325 22.53235 22.56132 22.61002 22.63852 22.67742 22.74814 41.42549 41.43704 41.44732 41.52718 41.53147 191.63709 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 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6PY 6PZ 17 H 1S 2S 18 H 1S 2S 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 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 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 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 H 1S|2S|18 H 1S|2S|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 0.74103 1.22738 0.97772 1.00545 1.13030 0.62608 1.79720 1.79648 1.79782 0.20959 0.20803 0.20952 0.69811 0.70527 0.70517 0.51055 0.28401 0.47481 1.13287 0.85892 0.97759 1.02054 1.23246 0.91777 1.10817 0.51044 0.35192 0.44222 1.13287 0.85893 0.97694 1.02044 1.15133 0.89564 1.21202 0.46674 0.33828 0.50370 1.13229 0.85942 0.94252 0.89539 0.97770 1.24440 1.21525 0.15463 0.41585 0.41907 1.13236 0.85939 0.95255 0.89548 1.20704 1.00345 1.23559 0.43586 0.23129 0.47716 1.13253 0.85915 0.97419 0.86543 1.04502 1.28620 1.04483 0.23864 0.45454 0.35340 1.17440 0.81389 0.74060 0.60256 0.80593 0.93094 0.85028 -0.05541 -0.02386 0.24346 1.17443 0.81411 0.73304 0.72492 0.90214 0.94525 0.76017 0.11622 0.20950 0.12440 1.17439 0.81389 0.75357 0.59904 0.89998 0.97092 0.73752 -0.01918 0.19776 0.19011 1.17441 0.81403 0.75760 0.54362 0.94203 0.92426 0.74034 0.07069 0.06664 0.20234 1.17427 0.81398 0.74701 0.43495 0.89973 0.88082 0.84827 -0.10511 -0.10354 0.25034 1.17420 0.81441 0.72422 0.68792 0.84063 0.94655 0.93664 0.09334 0.21005 0.20660 1.17450 0.81387 0.77725 0.34659 0.79411 0.93235 0.78409 -0.02389 0.01098 0.17430 1.17436 0.81406 0.75366 0.54953 0.90760 0.93234 0.78224 0.00645 0.16683 0.23779 1.17462 0.81387 0.80271 0.25009 0.84834 0.84261 0.75370 0.12573 0.12754 0.14425 1.17437 0.81431 0.75143 0.70024 0.77999 0.96132 0.88691 0.11193 0.19075 0.15412 0.50651 0.23455 0.50649 0.23340 0.50158 0.17060 0.50591 0.20103 0.50483 0.26502 0.50472 0.23814 0.50480 0.23882 0.50861 0.22015 0.51163 0.26811 0.51315 0.24858 0.50599 0.20848 0.47118 0.13868 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 S O O O O O C C C C C C C C C C H H H H H H H H H H H H 0.895462 -0.552902 -0.556884 -0.256507 -0.430155 -0.253935 -0.082798 -0.504187 -0.317998 -0.235967 0.159271 -0.634569 0.215841 -0.324865 0.116542 -0.525358 0.258935 0.260107 0.327817 0.293056 0.230142 0.257134 0.256378 0.271237 0.220255 0.238275 0.285529 0.390142 0.00000 -1.14123744e+00 -2.33409130e-01 1.28063641e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9007 -0.5933 3.2551 4.4002 -101.4356 -95.9659 -106.1865 -3.6115 25.5955 -0.9201 -0.2396 5.2301 -4.9905 -3.6115 25.5955 -0.9201 -119.2194 -54.8624 29.9037 -65.5781 -27.9293 34.1407 -34.4648 -9.3421 13.5442 -3.6866 -4675.0705 -978.8668 -415.8389 -152.4019 255.4836 142.0377 18.5825 -49.2364 -19.5460 -1026.0163 -901.5211 -279.7610 -6.1384 29.4589 16.2688 0 -1161.2718534 6.373E-9 3.814E-5 -0.1781443,3.888467,-3.7103227,-2.6850317,19.0295952,-0.684059 C01 [X(C10H12O5S1)] -1.1412374 -0.2334091 1.2806364 @ 0.000151071 -0.000023036 0.000008851 -0.000009235 0.000001374 0.000003509 -0.000003580 -0.000020527 0.000001166 -0.000040981 0.000063955 0.000010453 0.000036661 -0.000048779 -0.000037303 -0.000025981 0.000045740 -0.000008496 -0.000111830 0.000069270 0.000028070 -0.000045506 0.000042963 -0.000090780 0.000034028 -0.000033238 -0.000000186 0.000101987 -0.000051699 0.000031162 -0.000058525 0.000018927 0.000013478 -0.000058497 0.000007922 0.000024299 0.000073355 -0.000053024 -0.000033964 -0.000071576 0.000017999 0.000020358 -0.000027415 0.000002373 0.000020245 0.000006345 -0.000077891 0.000030458 -0.000004572 -0.000003746 0.000022270 -0.000000404 -0.000013308 0.000000410 0.000002886 -0.000007795 -0.000012215 -0.000006114 0.000026539 -0.000007321 0.000016575 0.000001048 0.000004805 0.000024485 -0.000016481 -0.000012848 0.000029895 0.000010450 -0.000014025 0.000010790 0.000005351 -0.000000838 0.000012143 -0.000004153 -0.000010373 -0.000026371 0.000014720 0.000004543 -0.000014601 0.000001494 0.000001319 0.000004965 0.000023551 0.000002954 232.16899999999987 AuxInfo=1/0/N:12,16,8,10,14,9,7,11,13,15,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OOO1C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s9;s8;s4s11;s10s13;s5s6s11;s4;s8;s8;s9;s10;s12;s12;s12;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000078556 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.16899999999987 0 1 AuxInfo=1/0/N:12,16,8,10,14,9,7,11,13,15,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OOO1C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s9;s8;s4s11;s10s13;s5s6s11;s4;s8;s8;s9;s10;s12;s12;s12;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13183.inp" -scrdir="/scratch/" chk=000078556-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 000078556 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000136 0.000043 0.048144 0.013358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.867022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.1948791265 192 444 192 64 64 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 28 28 28 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 0 232.16899999999987 AuxInfo=1/0/N:12,16,8,10,14,9,7,11,13,15,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OOO1C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s9;s8;s4s11;s10s13;s5s6s11;s4;s8;s8;s9;s10;s12;s12;s12;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638469 0.000000 1.639991 2.870958 0.000000 6.059618 6.752657 6.654515 0.000000 5.260611 4.849841 6.654247 4.445889 0.000000 6.448561 6.549364 7.653677 3.113200 2.315326 0.000000 1.889516 2.851394 2.841849 4.174918 4.109351 4.823274 0.000000 1.952034 2.888825 2.887123 6.919545 6.002705 7.000288 3.053625 0.000000 2.833341 3.116556 4.081426 3.780425 2.717249 3.644566 1.392712 3.819216 0.000000 2.844780 4.102569 3.103730 3.651655 5.032278 5.187874 1.410378 3.826712 2.463144 0.000000 4.174227 4.517669 5.240527 2.533844 2.394830 2.458488 2.438192 5.056692 1.427214 2.867716 0.000000 2.823619 3.325561 3.338955 8.397454 7.192166 8.406757 4.386733 1.524962 5.149488 5.160574 6.469250 0.000000 4.688816 5.397979 5.384359 1.384830 3.742642 3.077148 2.800898 5.583737 2.459923 2.464288 1.437597 7.045505 0.000000 4.145515 5.213201 4.473995 2.338123 4.864380 4.452053 2.407536 5.045754 2.823410 1.400735 2.476333 6.459019 1.426033 0.000000 5.307126 5.322197 6.548863 3.127810 1.404339 1.256929 3.765520 6.015549 2.488590 4.340014 1.485602 7.377961 2.580150 3.858023 0.000000 7.031831 7.453667 7.724549 1.478010 4.332721 2.838490 5.184979 8.015942 4.497497 4.892591 3.128514 9.466733 2.512035 3.675546 3.134946 0.000000 2.458650 3.762914 2.979670 6.658189 6.441585 7.097580 3.129068 1.101802 4.085375 3.498135 5.139372 2.219098 5.398517 4.672234 6.215874 7.887536 0.000000 2.460091 2.995905 3.761488 6.703035 5.308874 6.339131 3.123649 1.101738 3.491420 4.087355 4.667467 2.218857 5.390310 5.120460 5.405126 7.703828 1.820869 0.000000 2.948074 2.669906 4.416340 4.695485 2.326818 3.894734 2.168405 3.831219 1.094211 3.451548 2.183759 4.989959 3.452963 3.917302 2.681118 5.211387 4.361864 3.332332 0.000000 2.951326 4.420765 2.643236 4.520915 6.087342 6.269321 2.179834 3.839087 3.445951 1.095113 3.962275 5.001664 3.464547 2.184627 5.434008 5.811735 3.341182 4.365265 4.342320 0.000000 3.824689 4.328062 4.336523 9.035665 7.820675 8.926917 5.205516 2.160051 5.904596 5.913307 7.153359 1.105614 7.719000 7.148554 7.982750 10.141384 2.591141 2.591305 5.735603 5.746648 0.000000 3.000053 2.914035 3.711698 8.753016 7.012961 8.492000 4.672682 2.179520 5.236855 5.655550 6.622684 1.103457 7.375724 6.937683 7.405044 9.696217 3.125764 2.549691 4.862953 5.618985 1.790414 0.000000 2.998545 3.687308 2.929117 8.719461 7.892961 9.064303 4.676257 2.179672 5.644455 5.251835 6.958625 1.103462 7.381833 6.618792 8.007623 9.840879 2.550492 3.125663 5.608392 4.878151 1.790287 1.794264 0.000000 5.022996 6.193673 5.085427 2.476815 5.834778 5.138025 3.415270 5.860938 3.915858 2.180323 3.449014 7.238214 2.157793 1.093464 4.726955 3.852022 5.342296 6.024380 5.009523 2.545640 7.891748 7.802990 7.297233 0.000000 6.740486 6.972224 7.445458 2.134572 3.910385 2.987101 4.996443 7.925942 4.225138 4.885809 2.985648 9.306355 2.690873 3.853995 2.970309 1.105940 7.925712 7.633668 4.825712 5.824801 10.062670 9.428534 9.663164 4.192015 0.000000 7.863487 8.369908 8.400015 2.048913 5.418079 3.861419 6.015087 8.885465 5.471570 5.528651 4.144072 10.337982 3.303816 4.220079 4.234944 1.100408 8.678266 8.643456 6.241448 6.336436 11.020189 10.615888 10.644029 4.121229 1.808877 0.000000 7.457354 7.792816 8.323313 2.126033 4.082470 2.173423 5.624021 8.260760 4.755589 5.490508 3.332514 9.728138 3.026431 4.329927 2.883874 1.099761 8.168451 7.811220 5.338458 6.472113 10.327729 9.929978 10.209550 4.601702 1.806318 1.818714 0.000000 6.186260 5.695057 7.619391 5.025629 0.994694 2.371324 5.073412 6.799191 3.682024 5.973340 3.250001 7.954883 4.511241 5.721922 1.964011 4.710865 7.254561 6.017506 3.239945 7.038189 8.515838 7.733574 8.717182 6.648207 4.337722 5.767501 4.254681 0.000000 C10H12O5S 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 0 232.16899999999987 AuxInfo=1/0/N:12,16,8,10,14,9,7,11,13,15,5,6,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OOO1C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s7;s7;s9;s8;s4s11;s10s13;s5s6s11;s4;s8;s8;s9;s10;s12;s12;s12;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9048098 0.2489486 0.2145792 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= 7750 NPrTT= 39152 LenC2= 6842 LenP2D= 22055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.33D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1160.64037438567 -1160.09329302173 0.547081363940 -1160.89940015697 -0.806107135238 -1160.77855338468 0.120846772289 -1161.23214040683 -0.453587022146 -1161.24935552903 -0.017215122206 -1161.26733928816 -0.017983759130 -1161.27138815345 -0.004048865290 -1161.27182756773 -0.000439414277 -1161.27188323250 -0.000055664769 -1161.27188752406 -0.000004291566 -1161.27188899800 -0.000001473934 -1161.27185577650 0.000033221500 -1161.27185591906 -0.000000142563 -1161.27185591186 0.000000007205 -1161.27185606770 -0.000000155847 -1161.27185608642 -0.000000018719 -1161.27185608679 -0.000000000372 -1161.27185608707 -0.000000000280 -1161.27185608714 -0.000000000069 -1161.27185608712 0.000000000023 -1161.27185609 21 1.156726790362e+03 -5.185286733257e+03 1.640093207681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255524. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 4.31D+02 9.16D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 2.20D+02 3.81D+00. 84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 8.19D-01 1.19D-01. 84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 5.60D-04 1.94D-03. 65 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 1.34D-07 5.00D-05. 11 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 1.26D-11 3.16D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 2.29D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.418 -0.333 155.721 0.586 -4.120 95.287 383.094 12.979 367.363 31.263 -26.521 185.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1459.800S 2017-06-13T09:50:21.000+02:00 -88.28370 -18.82563 -18.81792 -18.78373 -18.75494 -18.75474 -10.05930 -10.00986 -9.96214 -9.96059 -9.95849 -9.95811 -9.94981 -9.94975 -9.93853 -9.91088 -7.87614 -5.89599 -5.89427 -5.89297 -1.03375 -0.99420 -0.95778 -0.95170 -0.86695 -0.82045 -0.74236 -0.73419 -0.72449 -0.66952 -0.63838 -0.62120 -0.58893 -0.57309 -0.53651 -0.50716 -0.48291 -0.46557 -0.46060 -0.44059 -0.43711 -0.42981 -0.42395 -0.41845 -0.40850 -0.40135 -0.39179 -0.38154 -0.37233 -0.36196 -0.35596 -0.35428 -0.35375 -0.33566 -0.31772 -0.29667 -0.28359 -0.26724 -0.25305 -0.24245 -0.23306 -0.23078 -0.22924 -0.22491 -0.10903 -0.07968 -0.06856 -0.03677 -0.01006 -0.00080 0.01370 0.02105 0.02881 0.06927 0.07739 0.08869 0.09584 0.10367 0.12200 0.13245 0.14083 0.14251 0.15108 0.15666 0.16375 0.17144 0.17609 0.17940 0.19226 0.19727 0.20758 0.21975 0.22860 0.23821 0.24670 0.25433 0.26984 0.27109 0.27286 0.27969 0.28574 0.29607 0.30150 0.31419 0.32631 0.34436 0.35076 0.36289 0.36533 0.36977 0.37402 0.39338 0.39648 0.41120 0.42790 0.43273 0.44394 0.45808 0.48895 0.49507 0.50777 0.52758 0.56066 0.57359 0.58756 0.59631 0.60782 0.62067 0.64259 0.65610 0.67155 0.68292 0.71437 0.73395 0.74098 0.75765 0.76918 0.77697 0.79078 0.80063 0.82255 0.84208 0.85634 0.87192 0.87934 0.89108 0.90671 0.93378 0.94173 0.95708 0.96949 1.00425 1.01357 1.04061 1.05517 1.06895 1.07425 1.08093 1.10416 1.10819 1.13855 1.14925 1.16409 1.21204 1.25864 1.34028 1.38556 1.41272 1.50278 1.55553 1.69740 1.73910 5.07743 5.14698 5.17859 7.39062 22.23088 22.45503 22.48767 22.50325 22.53235 22.56133 22.61002 22.63852 22.67742 22.74814 41.42549 41.43704 41.44731 41.52718 41.53147 191.63709 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 S O O O O O C C C C C C C C C C H H H H H H H H H H H H 0.895379 -0.552890 -0.556875 -0.256544 -0.430185 -0.253955 -0.082663 -0.504251 -0.318080 -0.235959 0.159257 -0.634563 0.215910 -0.324901 0.116585 -0.525349 0.258962 0.260132 0.327847 0.293051 0.230146 0.257139 0.256381 0.271240 0.220248 0.238271 0.285525 0.390141 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 S O O O O O C C C C C C C C C C 0.895379 -0.552890 -0.556875 -0.256544 -0.040044 -0.253955 -0.082663 0.014842 0.009768 0.057092 0.159257 0.109102 0.215910 -0.053661 0.116585 0.218695 0.00000 1.08858749e+00 2.05259535e-01 1.33025598e+00 2.23417724e+02 -3.32781836e-01 1.55720650e+02 5.85681865e-01 -4.12047317e+00 9.52872594e+01 -10.3130 -5.1233 0.0014 0.0017 0.0027 4.9287 28.5214 39.7994 45.4037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0126 39.7608 45.3058 64.5869 94.7509 99.3295 139.9281 151.5385 167.5696 191.9940 194.2716 214.3880 232.5031 254.0189 274.0114 293.1173 322.9238 357.6732 370.9062 410.1517 450.9914 455.6613 510.1479 519.6907 560.6174 593.2662 607.2096 625.2889 683.4286 715.1070 769.6373 780.2358 785.3554 816.8505 848.4330 909.6893 942.6005 961.2928 974.5326 979.2307 997.2164 1041.3591 1066.0983 1071.6783 1109.1454 1117.4525 1148.3428 1153.9937 1231.5408 1236.5732 1248.2122 1251.0006 1305.6123 1375.2965 1394.6809 1395.5040 1410.3774 1427.6019 1451.9379 1463.0101 1464.9445 1473.4572 1482.7460 1559.4299 1601.2718 1633.6082 2989.6328 2993.0884 3044.3593 3087.8051 3102.8219 3104.3739 3137.0577 3138.9974 3152.0064 3167.0683 3179.1232 3530.9836 4.7271 3.2255 3.7420 5.6224 3.9933 6.8195 3.8829 5.5412 1.4885 1.4628 4.3816 9.5507 4.1044 2.5899 2.4971 4.6241 6.9269 5.9985 6.4596 4.7745 4.2924 5.6947 4.7594 5.7079 3.2270 1.9077 2.4990 7.1883 5.1667 5.8700 4.3627 1.2099 12.0723 6.9083 1.5182 5.0944 1.4552 7.1310 1.5340 1.3687 4.9689 1.4125 2.6542 2.1700 1.4587 1.4207 1.3680 1.4717 3.2811 1.2507 1.2642 1.4512 2.4528 3.4972 1.1653 8.2756 1.1296 1.5017 1.0909 1.0352 1.8636 1.0778 1.0511 7.0225 7.6093 8.1450 1.0325 1.0360 1.0568 1.0975 1.1020 1.0996 1.1059 1.1098 1.0899 1.0919 1.0960 1.0643 0.0022 0.0030 0.0045 0.0138 0.0211 0.0396 0.0448 0.0750 0.0246 0.0318 0.0974 0.2586 0.1307 0.0985 0.1105 0.2341 0.4256 0.4521 0.5236 0.4732 0.5144 0.6966 0.7298 0.9083 0.5976 0.3956 0.5429 1.6559 1.4218 1.7686 1.5226 0.4340 4.3871 2.7158 0.6439 2.4839 0.7618 3.8825 0.8584 0.7733 2.9113 0.9025 1.7774 1.4684 1.0573 1.0453 1.0628 1.1547 2.9320 1.1268 1.1605 1.3381 2.4634 3.8973 1.3355 9.4953 1.3239 1.8032 1.3549 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