Gaussian 09 GINC-KIMIK2068 CBGUSER 000130860 EM64L-G09RevD.01 17-Jul-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 338.0903999999999 0 1 AuxInfo=1/0/N:19,18,14,10,15,16,17,9,11,13,12,1,8,7,6,4,3,5,2/CRV:2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1,18.1/rA:31BrSOOO1OO1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2;s3s5s9;s4s11;s11;s7s8;s6s14;s1s13;s16s17;s15;s9;s10;s10;s8;s14;s18;s19;s19;s19;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4235.inp" -scrdir="/scratch/" chk=000130860.chk nprocshared=4 mem=3GB #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 000130860 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 79 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 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 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 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 16 17 18 19 19 19 17 10 11 12 29 13 30 12 16 31 15 9 15 23 10 12 20 21 22 13 14 17 16 24 19 18 18 25 26 27 28 1.8963 1.8236 1.7878 1.3545 0.981 1.3658 0.9727 1.225 1.361 0.9725 1.2283 1.4416 1.3863 1.0161 1.5308 1.5197 1.0978 1.0942 1.0962 1.395 1.3951 1.3948 1.3948 1.0877 1.5053 1.3949 1.3948 1.0875 1.0936 1.0932 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 13 16 9 9 15 8 8 8 10 10 12 2 2 2 9 9 21 2 2 13 3 3 5 4 4 11 11 11 16 7 7 8 6 6 14 1 1 13 16 16 17 15 15 15 26 26 27 2 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 29 30 31 15 23 23 10 12 20 12 20 20 9 21 22 21 22 22 13 14 14 5 9 9 11 17 17 16 24 24 8 19 19 14 18 18 13 18 18 17 25 25 26 27 28 27 28 28 101.1843 111.9663 108.4764 108.9733 123.2809 117.7125 119.006 111.9669 111.9219 106.6392 112.3655 108.1188 105.3636 113.7624 111.1351 105.8757 110.5603 108.7874 106.3145 121.5294 118.4904 119.9801 122.9514 113.2855 123.7592 120.094 119.8964 120.0095 120.0036 120.7941 119.1961 125.7843 121.8406 112.3664 120.0179 119.9777 120.0043 121.3474 118.6508 120.0017 120.0007 119.3038 120.6955 109.37 109.158 111.2735 109.4513 108.2984 109.2658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 29 29 30 30 31 31 15 15 15 23 23 23 9 9 23 23 8 8 8 12 12 12 20 20 20 8 8 10 10 20 20 2 2 14 14 2 2 13 13 4 4 11 11 11 11 24 24 7 7 7 8 8 8 6 6 14 14 1 1 13 13 2 2 2 2 2 3 3 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 11 11 12 12 13 13 16 16 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 19 19 18 18 18 18 18 18 18 18 9 21 22 13 14 5 9 11 17 14 18 10 12 20 10 12 20 7 19 7 19 2 21 22 2 21 22 2 21 22 3 5 3 5 3 5 4 17 4 17 16 24 16 24 1 18 1 18 6 18 6 18 26 27 28 26 27 28 17 25 17 25 16 25 16 25 -89.999 35.5636 150.591 120.0614 -59.9991 0.2983 179.5952 -179.7758 0.243 0.1769 -179.9234 88.0432 -144.7561 -30.0257 -91.6574 35.5433 150.2736 -0.0045 178.9336 179.6925 -1.3694 67.2474 -58.6196 -175.0111 -59.7144 174.4185 58.0271 -175.5684 58.5645 -57.8269 -5.0515 174.2388 121.9344 -58.7753 -120.5621 58.7282 -0.0515 179.9296 -179.9901 -0.0089 -179.9387 -0.8495 0.0017 179.0909 -0.076 179.9986 179.9428 0.0174 179.8968 -0.0029 0.793 -179.1067 -28.6136 91.1103 -148.2189 152.4005 -87.8756 32.7952 -179.8883 0.1041 0.0114 -179.9962 -179.9461 0.0616 -0.0187 179.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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 31 31 31 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= 10011 NPrTT= 50189 LenC2= 9116 LenP2D= 29312. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 3.46D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00165 0.00438 0.00511 0.00890 0.01130 0.01639 0.01920 0.01990 0.02137 0.02146 0.02155 0.02159 0.02163 0.02170 0.02183 0.02229 0.02280 0.02468 0.03564 0.04070 0.04245 0.04900 0.05167 0.06138 0.06484 0.06980 0.07340 0.07556 0.11430 0.14026 0.14487 0.15819 0.15869 0.15996 0.16022 0.16090 0.16159 0.16329 0.16628 0.18325 0.19185 0.19751 0.20555 0.21572 0.22766 0.23341 0.23615 0.24083 0.24710 0.24934 0.24982 0.25043 0.25157 0.25866 0.26332 0.27005 0.27897 0.29642 0.31471 0.32177 0.34000 0.34080 0.34365 0.34401 0.34478 0.34774 0.35042 0.35176 0.40422 0.42540 0.42890 0.44694 0.45575 0.46225 0.46532 0.47502 0.47987 0.51047 0.51659 0.52822 0.52826 0.53205 0.54051 0.74605 0.86820 0.92276 RFO step: Lambda=-2.16785513D-08. 1 2 3 0.00198526 0.00000132 0.00000000 0.00000083 0.00000011 0.00000011 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 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 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 3.72448 3.61875 3.48250 2.63275 1.88238 2.65225 1.88049 2.36444 2.65032 1.86910 2.40345 2.75178 2.62000 1.94534 2.91111 2.90175 2.10850 2.07949 2.08107 2.68305 2.67095 2.68274 2.67258 2.07138 2.87776 2.67178 2.64947 2.06368 2.08298 2.08779 2.08500 1.77755 1.89971 1.91974 1.94264 2.09803 2.07122 2.11355 1.98167 1.99150 1.82758 1.91844 1.88221 1.85227 1.97359 1.87953 1.82043 1.93112 1.92577 1.93026 2.11463 2.07547 2.09034 2.13858 1.97129 2.17275 2.08001 2.13818 2.06488 2.10550 2.06613 2.11131 2.12914 2.13504 2.01895 2.15401 2.02922 2.09990 2.06294 2.08127 2.13897 2.06669 2.08715 2.12935 1.90526 1.90208 1.97276 1.87449 1.90873 1.89798 -1.70181 0.43724 2.48868 1.71058 -1.51076 -0.01080 3.09621 2.95686 -0.20133 -0.00176 3.12839 2.08114 -1.98521 0.03241 -1.08989 1.12695 -3.13862 -0.03376 3.09751 3.13800 -0.01392 1.12217 -0.98788 -3.12978 -1.13236 3.04078 0.89888 3.13885 1.02880 -1.11310 0.36460 -2.81236 2.61377 -0.56320 -1.63853 1.46769 -0.10629 3.05120 3.11571 -0.00998 -3.06236 0.05562 0.00063 3.11860 0.02915 -3.11706 -3.12890 0.00807 3.14085 0.01115 0.02350 -3.10621 -0.79043 1.25199 -2.91879 2.36153 -1.87924 0.23317 3.13965 -0.00222 -0.01300 3.12830 3.14033 -0.00097 0.00340 -3.13790 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00006 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00033 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00009 0.00001 -0.00006 0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00009 0.00002 0.00011 -0.00004 0.00002 -0.00006 0.00002 -0.00004 -0.00003 -0.00003 0.00003 0.00002 0.00006 0.00011 0.00012 0.00003 -0.00015 -0.00001 -0.00009 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00007 0.00003 0.00092 0.00089 0.00086 0.00039 0.00028 -0.00005 0.00003 -0.00091 -0.00106 0.00078 0.00063 -0.00017 -0.00019 -0.00015 -0.00132 -0.00134 -0.00130 -0.00022 0.00004 0.00095 0.00122 -0.00005 -0.00017 0.00005 0.00000 -0.00012 0.00010 -0.00010 -0.00022 0.00000 -0.00036 -0.00029 -0.00042 -0.00035 -0.00035 -0.00027 -0.00030 -0.00015 -0.00019 -0.00005 0.00007 0.00002 -0.00003 -0.00008 0.00023 0.00021 0.00008 0.00006 -0.00006 0.00009 -0.00001 0.00015 -0.00111 -0.00112 -0.00105 -0.00137 -0.00139 -0.00132 0.00006 0.00008 -0.00008 -0.00006 -0.00002 -0.00004 0.00000 -0.00002 0.00005 0.00004 0.00002 0.00009 0.00001 -0.00005 -0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00010 0.00004 0.00016 -0.00007 0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00002 -0.00006 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00006 0.00000 0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00003 0.00035 0.00040 0.00041 -0.00004 -0.00004 0.00006 0.00001 0.00004 -0.00002 0.00044 0.00048 -0.00005 -0.00021 -0.00011 -0.00043 -0.00058 -0.00049 -0.00022 -0.00024 0.00016 0.00015 0.00009 0.00003 0.00003 0.00018 0.00012 0.00012 0.00024 0.00017 0.00017 -0.00027 -0.00033 -0.00044 -0.00050 -0.00048 -0.00054 -0.00006 -0.00001 -0.00006 -0.00001 0.00004 0.00006 0.00004 0.00006 0.00004 0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00060 -0.00062 -0.00055 -0.00058 -0.00060 -0.00053 -0.00004 0.00002 0.00000 0.00006 0.00002 -0.00004 0.00003 -0.00002 0.00006 -0.00030 0.00007 0.00009 0.00000 -0.00004 -0.00001 -0.00007 0.00005 0.00001 0.00002 0.00007 -0.00002 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00015 0.00001 0.00008 -0.00003 0.00001 -0.00007 0.00002 -0.00015 0.00002 0.00013 -0.00005 0.00003 0.00004 0.00011 0.00017 -0.00001 -0.00014 -0.00003 -0.00008 0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00005 0.00005 -0.00004 0.00003 0.00001 0.00000 0.00007 0.00001 -0.00007 -0.00009 0.00006 0.00127 0.00129 0.00126 0.00035 0.00024 0.00002 0.00004 -0.00087 -0.00107 0.00122 0.00111 -0.00022 -0.00040 -0.00026 -0.00174 -0.00192 -0.00178 -0.00044 -0.00020 0.00112 0.00136 0.00005 -0.00014 0.00008 0.00018 -0.00001 0.00022 0.00014 -0.00005 0.00017 -0.00064 -0.00062 -0.00086 -0.00084 -0.00083 -0.00081 -0.00036 -0.00016 -0.00025 -0.00006 0.00012 0.00008 0.00001 -0.00002 0.00027 0.00024 0.00007 0.00003 -0.00006 0.00005 -0.00002 0.00009 -0.00170 -0.00174 -0.00160 -0.00195 -0.00199 -0.00185 0.00003 0.00010 -0.00008 0.00000 0.00000 -0.00008 0.00003 -0.00004 3.72454 3.61845 3.48257 2.63284 1.88238 2.65220 1.88047 2.36437 2.65037 1.86911 2.40347 2.75184 2.61998 1.94533 2.91116 2.90175 2.10845 2.07950 2.08108 2.68306 2.67093 2.68272 2.67260 2.07138 2.87775 2.67176 2.64948 2.06367 2.08300 2.08778 2.08500 1.77769 1.89972 1.91982 1.94261 2.09805 2.07115 2.11357 1.98152 1.99151 1.82770 1.91839 1.88223 1.85231 1.97370 1.87970 1.82042 1.93098 1.92574 1.93018 2.11464 2.07542 2.09037 2.13859 1.97126 2.17277 2.08002 2.13822 2.06483 2.10549 2.06614 2.11131 2.12912 2.13505 2.01898 2.15397 2.02924 2.09991 2.06294 2.08122 2.13902 2.06665 2.08718 2.12936 1.90526 1.90215 1.97278 1.87442 1.90864 1.89804 -1.70054 0.43853 2.48995 1.71092 -1.51051 -0.01078 3.09624 2.95599 -0.20241 -0.00054 3.12950 2.08092 -1.98561 0.03215 -1.09164 1.12502 -3.14040 -0.03420 3.09731 3.13912 -0.01255 1.12222 -0.98802 -3.12970 -1.13217 3.04077 0.89910 3.13899 1.02875 -1.11293 0.36397 -2.81298 2.61291 -0.56404 -1.63936 1.46688 -0.10665 3.05104 3.11546 -0.01004 -3.06224 0.05570 0.00065 3.11858 0.02942 -3.11682 -3.12884 0.00810 3.14080 0.01120 0.02348 -3.10611 -0.79213 1.25025 -2.92039 2.35958 -1.88123 0.23132 3.13968 -0.00212 -0.01308 3.12830 3.14033 -0.00105 0.00344 -3.13794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.006762 0.001985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.483448e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 16 17 18 19 19 19 17 10 11 12 29 13 30 12 16 31 15 9 15 23 10 12 20 21 22 13 14 17 16 24 19 18 18 25 26 27 28 1.9709 1.915 1.8429 1.3932 0.9961 1.4035 0.9951 1.2512 1.4025 0.9891 1.2718 1.4562 1.3864 1.0294 1.5405 1.5355 1.1158 1.1004 1.1013 1.4198 1.4134 1.4196 1.4143 1.0961 1.5228 1.4138 1.402 1.0921 1.1023 1.1048 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 12 13 16 9 9 15 8 8 8 10 10 12 2 2 2 9 9 21 2 2 13 3 3 5 4 4 11 11 11 16 7 7 8 6 6 14 1 1 13 16 16 17 15 15 15 26 26 27 2 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 29 30 31 15 23 23 10 12 20 12 20 20 9 21 22 21 22 22 13 14 14 5 9 9 11 17 17 16 24 24 8 19 19 14 18 18 13 18 18 17 25 25 26 27 28 27 28 28 101.8459 108.8456 109.9931 111.3051 120.2085 118.6723 121.0972 113.5412 114.1043 104.7125 109.9184 107.8425 106.1272 113.0786 107.6893 104.3032 110.6448 110.3385 110.5956 121.1593 118.9158 119.7677 122.5316 112.9469 124.4893 119.1758 122.5089 118.3087 120.6363 118.3803 120.9693 121.991 122.3286 115.6776 123.416 116.2656 120.3152 118.1977 119.2481 122.5537 118.4125 119.5847 122.0028 109.1634 108.9813 113.0311 107.4003 109.3623 108.7462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 11 11 11 10 10 29 29 30 30 31 31 15 15 15 23 23 23 9 9 23 23 8 8 8 12 12 12 20 20 20 8 8 10 10 20 20 2 2 14 14 2 2 13 13 4 4 11 11 11 11 24 24 7 7 7 8 8 8 6 6 14 14 1 1 13 2 2 2 2 2 3 3 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 10 10 10 11 11 12 12 13 13 16 16 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 19 19 18 18 18 18 18 18 18 9 21 22 13 14 5 9 11 17 14 18 10 12 20 10 12 20 7 19 7 19 2 21 22 2 21 22 2 21 22 3 5 3 5 3 5 4 17 4 17 16 24 16 24 1 18 1 18 6 18 6 18 26 27 28 26 27 28 17 25 17 25 16 25 16 -97.5067 25.0519 142.5909 98.0088 -86.5599 -0.6189 177.3997 169.4155 -11.5356 -0.1009 179.2435 119.2406 -113.7439 1.8572 -62.4463 64.5692 -179.8298 -1.9341 177.4741 179.7943 -0.7975 64.2954 -56.6014 -179.3233 -64.8792 174.2239 51.5021 179.8428 58.9459 -63.776 20.8902 -161.1366 149.7581 -32.2687 -93.881 84.0922 -6.09 174.8211 178.5171 -0.5718 -175.46 3.1865 0.0362 178.6828 1.6703 -178.5943 -179.273 0.4625 179.9577 0.6387 1.3465 -177.9725 -45.2881 71.7336 -167.2345 135.3059 -107.6724 13.3595 179.8889 -0.1275 -0.7449 179.2386 179.9278 -0.0554 0.195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.0903999999999 AuxInfo=1/0/N:19,18,14,10,15,16,17,9,11,13,12,1,8,7,6,4,3,5,2/CRV:2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1,18.1/rA:31BrSOOO1OO1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2;s3s5s9;s4s11;s11;s7s8;s6s14;s1s13;s16s17;s15;s9;s10;s10;s8;s14;s18;s19;s19;s19;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.652004 0.000000 6.687959 3.764313 0.000000 3.092902 3.034118 4.070875 0.000000 8.319307 3.758484 2.267230 5.481323 0.000000 5.222760 5.125479 7.886809 5.516494 8.302548 0.000000 6.775114 4.893825 4.697585 5.676971 5.149038 5.540667 0.000000 5.608341 3.273263 2.597568 3.739089 3.610619 5.747767 2.328466 0.000000 6.668405 2.813991 2.402450 4.338614 2.424748 6.208465 2.903073 1.441597 0.000000 6.609495 1.823621 3.517455 4.258498 3.048175 5.328120 3.544974 2.464232 1.530774 0.000000 4.180369 1.787768 4.633642 2.392129 5.214091 3.658847 4.629298 3.331771 3.578700 2.790421 0.000000 7.235951 3.237683 1.354490 4.541166 1.225012 7.492876 4.248455 2.454327 1.519748 2.534433 4.397696 0.000000 2.879854 2.783999 4.710168 1.365799 5.829321 4.150697 5.115337 3.608084 4.245075 3.871471 1.395036 4.871269 0.000000 4.685789 2.742614 5.746102 3.663957 6.085400 2.386876 4.587826 3.990692 4.219321 3.223261 1.395115 5.322767 2.416099 0.000000 5.776502 4.311355 3.861603 4.604260 4.779433 5.443746 1.228302 1.386260 2.488608 3.308510 3.955192 3.697393 4.196204 4.216735 0.000000 4.154270 4.049562 6.728593 4.155489 7.325598 1.361007 5.040026 4.760860 5.292261 4.493433 2.416184 6.458147 2.789691 1.394802 4.677824 0.000000 1.896321 4.077744 5.868891 2.389558 7.114396 3.658263 5.524646 4.445210 5.312927 4.978988 2.416198 6.091516 1.394816 2.789783 4.659487 2.415936 0.000000 2.842157 4.577352 6.781348 3.662106 7.775301 2.386459 5.489777 4.958059 5.763661 5.233656 2.789967 6.789303 2.415893 2.415987 4.883257 1.394879 1.394793 0.000000 4.976460 5.170242 4.548826 4.546332 5.947290 5.578220 2.392790 2.403267 3.782602 4.566702 4.409800 4.771209 4.193078 4.700020 1.505282 4.782276 4.285290 4.583238 0.000000 7.547579 3.760761 3.084150 5.394097 2.691733 6.659080 2.557627 2.046904 1.097840 2.143310 4.479999 2.097372 5.213654 4.892274 2.583062 5.908152 6.177002 6.481979 4.025903 0.000000 6.584626 2.441715 4.403513 4.667218 4.039766 4.529136 3.095680 2.726589 2.171901 1.094242 2.790022 3.479637 3.972923 2.733538 3.115108 3.893361 4.844630 4.812176 4.371621 2.472855 0.000000 7.631441 2.370872 3.960106 5.141526 2.798134 6.067989 4.276703 3.391210 2.150783 1.096230 3.675835 2.751288 4.828779 4.018660 4.222491 5.346818 5.979653 6.196094 5.568602 2.442180 1.753001 0.000000 4.939332 3.270815 2.279885 2.973800 3.842978 5.968395 3.209171 1.016073 2.114933 3.013666 3.216065 2.625042 3.129840 4.137686 2.078492 4.831989 4.003149 4.774941 2.503046 2.919755 3.422598 3.962346 0.000000 5.773199 2.876230 6.075414 4.552144 6.016172 2.616345 4.661710 4.337503 4.258490 3.019472 2.164095 5.417367 3.407163 1.087734 4.541282 2.146810 3.877366 3.396210 5.282582 4.775951 2.356030 3.586118 4.682678 0.000000 2.950649 5.664669 7.734219 4.548387 8.812251 2.617384 6.141652 5.836911 6.737317 6.262908 3.877448 7.795171 3.406106 3.396801 5.591130 2.147877 2.162605 1.087538 5.084787 7.400580 5.772356 7.229558 5.649074 4.285354 0.000000 5.162622 5.803043 5.599904 5.235986 6.852900 5.213158 2.567735 3.284863 4.568380 5.157017 4.827182 5.710640 4.656627 4.821017 2.133941 4.644056 4.473355 4.466617 1.093570 4.702071 4.743350 6.150987 3.500129 5.370161 4.782197 0.000000 5.585984 5.923863 4.572904 5.145605 6.133514 6.664889 2.916705 2.886358 4.220396 5.262153 5.333892 4.973273 5.024483 5.743600 2.130939 5.858545 5.155710 5.578326 1.093159 4.358716 5.193932 6.200778 2.889420 6.315864 6.034571 1.785237 0.000000 3.930493 4.782573 4.415590 3.626727 6.018550 5.303436 3.230666 2.527476 3.949751 4.580119 3.845049 4.804040 3.345087 4.309645 2.157743 4.332134 3.374271 3.895267 1.093444 4.460357 4.488655 5.645920 2.234173 5.070955 4.425092 1.772673 1.783088 0.000000 7.317935 4.393757 0.980978 4.620972 2.390680 8.780649 5.633955 3.577545 3.272454 4.293458 5.405914 1.947051 5.428679 6.582556 4.821503 7.594450 6.619540 7.610485 5.452058 3.870872 5.252097 4.578620 3.209913 6.900379 8.567181 6.520483 5.381951 5.285123 0.000000 2.433476 4.003872 4.649132 0.972724 6.281565 5.896108 6.196449 4.341601 5.122552 5.166419 3.188871 5.297029 1.911457 4.327380 5.065774 4.557079 2.386570 3.775178 4.720937 6.146039 5.520500 6.081795 3.485481 5.300004 4.488049 5.364932 5.231844 3.693420 5.143290 0.000000 6.022158 4.982928 7.909882 5.905421 8.058059 0.972541 5.461527 5.789342 6.040793 5.019243 3.781062 7.355518 4.560836 2.392388 5.521601 1.912819 4.328486 3.188258 5.899652 6.404363 4.142030 5.624784 6.138306 2.191095 3.562150 5.576075 6.988345 5.741059 8.799337 6.410794 0.000000 0.3776638 0.1711437 0.1603039 -18.73603 -14.02544 -10.05301 -10.00171 -9.99027 -9.98430 -9.97632 -9.97020 -9.95336 -9.94039 -9.92838 -9.92768 -9.89516 -7.69914 -5.72262 -5.71703 -5.70759 -1.05450 -1.01196 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0.97759 1.00746 1.07426 0.86608 1.79172 1.79632 1.80877 0.21174 0.21124 0.20884 0.61786 0.67383 0.83839 0.34946 0.50739 0.79601 1.13227 0.85946 0.95157 0.85994 1.21317 1.13263 1.13649 0.43707 0.34521 0.33427 1.13223 0.85946 0.94647 0.88981 1.21348 1.16792 1.10328 0.41383 0.38637 0.27306 1.13249 0.85918 0.97589 0.84063 1.06919 1.16685 1.15934 0.27413 0.38408 0.35045 1.13223 0.85950 0.94702 0.88220 1.21479 1.17599 1.09545 0.42417 0.39003 0.28688 1.13245 0.85926 0.97060 0.83826 1.12112 1.11722 1.17010 0.39190 0.27456 0.36609 1.15912 0.83117 0.82331 0.69825 1.10506 0.98993 1.03843 0.35667 0.11683 0.25040 1.17426 0.81408 0.73705 0.54184 0.86209 0.93601 0.84164 0.05083 0.15194 0.01309 1.17427 0.81411 0.71783 0.79187 0.90866 0.86520 0.90577 0.22183 0.15949 0.19141 1.17428 0.81396 0.73491 0.62167 0.86747 0.88083 0.88288 0.06946 0.15098 0.10104 1.17458 0.81393 0.80955 0.20300 0.84936 0.82463 0.78906 0.13561 0.13665 0.09123 1.17429 0.81387 0.76772 0.27256 0.87927 0.82588 0.88646 -0.10790 0.10812 -0.11333 1.17426 0.81403 0.74417 0.52161 0.88324 0.87523 0.90331 0.06668 0.19064 0.24295 1.17451 0.81420 0.79612 0.19590 0.79642 0.84575 0.86085 0.12939 0.06083 0.09707 1.17434 0.81401 0.77606 0.24772 0.88405 0.80477 0.88914 -0.00898 0.09260 -0.03921 1.17434 0.81398 0.73135 0.71559 0.89972 0.89810 0.80219 0.11003 0.25497 0.04944 1.17427 0.81407 0.74821 0.52476 0.91914 0.85767 0.87959 0.19583 0.14684 0.10714 1.17415 0.81426 0.72751 0.71210 0.91538 0.94653 0.89935 0.19422 0.23019 0.17869 0.50723 0.19699 0.51040 0.19079 0.50926 0.19345 0.48969 0.15067 0.51645 0.23591 0.51044 0.21308 0.50795 0.23454 0.50883 0.24070 0.51457 0.25904 0.47396 0.13240 0.48766 0.17214 0.49222 0.14642 1.2122 -1.3857 1.6321 2.4604 -133.9643 -138.3477 -112.5778 4.2473 -7.2378 -12.4272 -5.6677 -10.0511 15.7188 4.2473 -7.2378 -12.4272 -74.8732 6.3741 -42.1614 -16.2203 1.8046 37.7982 -10.8717 37.7180 1.8646 8.5874 -4868.7342 -1766.2713 -1605.5811 87.6376 -367.8195 209.6756 -18.2989 -286.3131 -40.1888 -1024.2656 -1003.1292 -481.6223 -81.4470 -106.6236 47.5940 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 0 338.0903999999999 AuxInfo=1/0/N:19,18,14,10,15,16,17,9,11,13,12,1,8,7,6,4,3,5,2/CRV:2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1,18.1/rA:31BrSOOO1OO1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2;s3s5s9;s4s11;s11;s7s8;s6s14;s1s13;s16s17;s15;s9;s10;s10;s8;s14;s18;s19;s19;s19;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.755164 0.000000 7.356022 4.233217 0.000000 3.154429 3.081224 4.409456 0.000000 8.346169 3.514960 2.319772 5.252808 0.000000 5.308362 5.289106 8.993049 5.643423 8.601199 0.000000 6.871566 5.353047 3.965864 5.066906 4.917371 8.013921 0.000000 5.424813 3.331423 2.715414 2.949306 3.671937 6.802923 2.325559 0.000000 6.571905 2.890148 2.442742 3.832529 2.469668 7.041992 2.798980 1.456178 0.000000 6.534898 1.914961 3.705742 3.928481 2.881298 5.928145 3.904326 2.507093 1.540495 0.000000 4.250636 1.842861 5.352662 2.434862 5.162000 3.761209 5.493334 3.590941 3.784537 2.917547 0.000000 7.413412 3.308857 1.393191 4.385950 1.251209 8.183488 3.855585 2.510918 1.535539 2.518484 4.654200 0.000000 2.923025 2.849501 5.369718 1.403509 5.762821 4.240176 5.433671 3.492909 4.184851 3.801011 1.419809 5.021639 0.000000 4.765714 2.812956 6.624477 3.726279 6.169190 2.480285 6.298963 4.710988 4.785786 3.645230 1.413404 5.782832 2.450760 0.000000 5.716522 4.635378 3.504993 3.860089 4.720345 7.373880 1.271849 1.386444 2.464610 3.570848 4.619614 3.533541 4.351276 5.577875 0.000000 4.243618 4.141024 7.705827 4.242215 7.485018 1.402490 6.971916 5.556656 5.890925 4.897169 2.456651 6.986111 2.839055 1.414270 6.211353 0.000000 1.970909 4.154109 6.670398 2.475254 7.155746 3.674635 6.213356 4.580009 5.417900 5.007918 2.437819 6.376205 1.419647 2.794892 5.152499 2.418894 0.000000 2.924111 4.687583 7.736947 3.764215 7.926861 2.391847 6.946653 5.514742 6.174266 5.484492 2.848207 7.253794 2.474496 2.453100 6.036700 1.413845 1.402037 0.000000 4.928083 5.500179 4.437507 3.805341 5.994403 7.573529 2.451160 2.463939 3.826345 4.813344 5.088530 4.760762 4.400678 6.047128 1.522844 6.393197 4.885875 5.883414 0.000000 7.319990 3.860916 2.947302 4.794747 2.916784 7.584739 2.224943 2.047113 1.115770 2.161337 4.653890 2.134159 5.076620 5.488121 2.440317 6.535384 6.198316 6.861797 3.955220 0.000000 6.293357 2.481653 4.567462 4.128565 3.934832 5.228870 3.778850 2.762183 2.186185 1.100418 2.798318 3.480394 3.707600 3.202421 3.531292 4.309882 4.687979 4.963247 4.690906 2.492904 0.000000 7.585464 2.433484 4.059771 4.920961 2.582143 6.515645 4.569801 3.446681 2.182927 1.101257 3.745705 2.698025 4.781005 4.289668 4.447642 5.616553 5.991991 6.366831 5.791240 2.521088 1.810047 0.000000 4.632292 3.042399 2.919625 1.963963 3.992854 6.494977 3.249690 1.029427 2.149102 2.865553 3.107396 2.887060 2.739800 4.378829 2.110987 5.161344 3.881010 4.969357 2.624372 2.986337 3.175798 3.868140 0.000000 5.861326 2.899830 6.912569 4.594168 6.084965 2.760458 6.670011 5.190384 4.962135 3.593261 2.161483 5.897134 3.433885 1.096128 6.102786 2.190223 3.890680 3.451447 6.775065 5.582641 3.157401 3.971134 5.001575 0.000000 3.048836 5.778790 8.732007 4.659178 9.003270 2.592015 7.721629 6.444374 7.184434 6.532024 3.940159 8.298434 3.469732 3.438502 6.831172 2.171658 2.186578 1.092051 6.513379 7.823747 5.948787 7.415912 5.904234 4.350048 0.000000 5.097805 6.161139 5.439916 4.531801 6.841671 7.513599 2.691268 3.266868 4.532587 5.364283 5.536957 5.638071 4.871301 6.292342 2.153153 6.462268 5.107902 5.924252 1.102265 4.500489 5.028217 6.335783 3.512457 7.022257 6.423949 0.000000 5.603826 6.259911 4.433087 4.464219 6.290249 8.646026 2.847498 3.100067 4.380151 5.571067 6.014674 5.041784 5.272467 7.059988 2.152702 7.437857 5.792343 6.874540 1.104810 4.448116 5.585092 6.484226 3.254543 7.782840 7.483926 1.778748 0.000000 3.896944 5.125561 4.579955 2.935774 6.117895 7.030875 3.354990 2.579307 4.033944 4.831387 4.513436 4.909412 3.598193 5.528188 2.202519 5.787314 4.007167 5.128321 1.103333 4.435585 4.743548 5.882809 2.296765 6.368905 5.746913 1.799651 1.794840 0.000000 8.123203 4.801222 0.996114 5.130094 2.390470 9.780003 4.877731 3.702441 3.302174 4.426839 6.083293 1.956983 6.136014 7.362400 4.483178 8.492715 7.466880 8.549044 5.364947 3.759988 5.374435 4.608891 3.831400 7.594968 9.557425 6.384246 5.260241 5.480912 0.000000 2.529265 4.056163 4.996830 0.995111 6.100124 6.057699 5.565093 3.622614 4.676935 4.895390 3.259435 5.180758 1.978669 4.424943 4.306686 4.688042 2.529324 3.924569 3.895326 5.587186 5.046689 5.901815 2.631468 5.378046 4.651353 4.581565 4.439257 2.870940 5.681218 0.000000 6.159022 5.225017 9.092771 6.104217 8.450583 0.989088 8.191817 7.014434 7.051450 5.793650 3.957042 8.159522 4.720741 2.553882 7.649694 1.988289 4.402187 3.239352 8.027979 7.549723 5.095936 6.228191 6.793589 2.414285 3.565923 7.998719 9.108320 7.564120 9.846611 6.636525 0.000000 0.3547990 0.1674521 0.1367087 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10011 NPrTT= 50189 LenC2= 8951 LenP2D= 28466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 4.45D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1267.11951759491 -1266.46026638647 0.659251208440 -1267.14208024373 -0.681813857259 -1267.46634147383 -0.324261230092 -1267.51410951069 -0.047768036867 -1267.54658364982 -0.032474139127 -1267.54856766845 -0.001984018625 -1267.54897668018 -0.000409011735 -1267.54902031382 -0.000043633639 -1267.54902604632 -0.000005732497 -1267.54902671053 -0.000000664214 -1267.54902686724 -0.000000156714 -1267.54902688334 -0.000000016096 -1267.54902688740 -0.000000004057 -1267.54902688839 -0.000000000995 -1267.54902688859 -0.000000000199 -1267.54902688859 0.000000000005 -1267.54902689 17 1.255036367524e+03 -6.193122547990e+03 2.062069908223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=317702851. IVT= 170475 IEndB= 170475 NGot= 402653184 MDV= 90569934 LenX= 90569934 LenY= 90519764 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.76932047e-01 -5.45193212e-01 6.42125885e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007593888 -0.009961887 0.021287339 -0.005556750 -0.029602800 -0.006441548 0.013383922 -0.003305228 0.026361868 -0.027978454 -0.012939714 -0.004247788 -0.027418272 -0.010109119 -0.026586462 0.025829673 0.018034231 -0.000674583 -0.018514380 0.040427978 -0.034670813 0.004565556 0.002927028 0.004998405 0.000005209 0.005524743 0.007241049 -0.017351280 0.012409591 -0.012359222 0.000294970 0.008708373 -0.006752596 0.015352241 0.014011736 -0.003509887 0.000860856 -0.006099109 0.005413740 -0.001098592 -0.002094318 -0.000753237 0.013613746 -0.038845899 0.025306630 -0.011379160 -0.010260106 0.005987702 0.009586536 0.019715450 -0.019494169 0.015383824 0.005503069 0.007858832 0.007283872 -0.000637192 0.003371859 -0.003137130 0.007368042 -0.004771568 0.003692816 0.003784095 0.003267563 -0.003821264 -0.002464248 -0.004325919 0.000350078 -0.004176858 0.002211804 -0.004271491 0.000033689 -0.005826082 0.003601027 0.001810746 0.000411241 0.001520999 0.004458884 0.001330920 -0.002226022 0.001429314 0.007589714 0.003883021 -0.005918759 0.003621879 -0.007415126 -0.008383069 0.000393843 0.006291638 -0.009545647 0.017378614 -0.002925950 0.008196982 -0.013619130 0.040427978 0.012958192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1267.57377110554 -1267.57380484500 -0.000033739458 -1267.57380433019 0.000000514805 -1267.57380496603 -0.000000635840 -1267.57380499820 -0.000000032169 -1267.57380500661 -0.000000008409 -1267.57380500693 -0.000000000319 -1267.57380500699 -0.000000000061 -1267.57380500697 0.000000000022 -1267.57380501 9 1.253714728819e+03 -6.092234325796e+03 2.012601579819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=317702851. IVT= 170475 IEndB= 170475 NGot= 402653184 MDV= 90569934 LenX= 90569934 LenY= 90519764 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098722 -18.828654 -18.819681 -18.816871 -18.774640 -18.728560 -14.021807 -10.045750 -10.006352 -9.999850 -9.999068 -9.992843 -9.967401 -9.967098 -9.944282 -9.943493 -9.941339 -9.900874 -7.699318 -5.723041 -5.717997 -5.707741 -1.026936 -1.007133 -0.995858 -0.945735 -0.942564 -0.848856 -0.825709 -0.785870 -0.746672 -0.719833 -0.698181 -0.679262 -0.653597 -0.614277 -0.601186 -0.568448 -0.545122 -0.541506 -0.533742 -0.508646 -0.491989 -0.465409 -0.436308 -0.430445 -0.425319 -0.420343 -0.413500 -0.408005 -0.403735 -0.394242 -0.387833 -0.377585 -0.371315 -0.367552 -0.359247 -0.356584 -0.345378 -0.341028 -0.335412 -0.324969 -0.315800 -0.312688 -0.301291 -0.294070 -0.283135 -0.279274 -0.251844 -0.247115 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1.038061 1.054617 1.061569 1.088740 1.092105 1.102839 1.133317 1.150752 1.175340 1.221600 1.244652 1.262054 1.315764 1.368475 1.455230 1.594005 1.648117 1.678704 1.719588 1.771106 5.140668 5.193561 5.240480 7.439753 7.925630 22.232339 22.369275 22.412803 22.488262 22.537169 22.549538 22.613477 22.620624 22.626684 22.656937 22.750955 31.499267 41.442842 41.486448 41.516126 41.525611 41.556814 191.726062 121.096155 29.116485 29.116016 29.116870 29.116972 29.117999 22.044847 15.957410 15.955963 15.959016 15.957111 15.956389 15.957350 15.955627 15.956845 15.953886 15.954030 15.955119 18.393398 17.453085 17.461157 17.473927 2.507876 2.561836 2.580728 2.836479 2.440290 2.094025 1.446153 1.001557 1.675511 1.656241 1.738245 1.694721 1.689436 1.671976 1.781577 1.816979 1.830266 1.629149 1.649640 1.545219 1.499690 1.593054 1.402436 1.534706 1.663921 1.976656 1.197517 1.226241 1.589275 1.422412 1.375303 1.375968 1.774746 1.578521 1.624671 1.616696 1.949758 2.095333 2.213977 1.748715 1.405719 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2.885399 2.954751 2.985711 3.004162 3.023923 2.964744 2.828776 2.621513 2.809913 2.831640 2.942563 2.869801 2.764957 2.694555 2.988148 2.629260 2.731214 2.722742 3.390132 3.005135 3.670509 4.767923 5.074351 5.054394 5.189776 5.190690 13.886043 13.833713 13.870175 27.845112 5.424094 57.401978 57.406346 57.404524 57.404895 57.403158 57.400748 57.387488 57.392669 57.385473 57.392334 57.382806 80.073727 105.854250 105.846741 105.843148 105.844302 105.843616 495.288962 1.253714728819D+03 PT7393S 2017-07-17T01:27:25.000+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 29 30 31 Br S O O O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.055929 0.294638 -0.402083 -0.385919 -0.212232 -0.408253 -0.241556 -0.369150 -0.122847 -0.750439 -0.297478 0.172404 0.493059 -0.416111 0.228957 0.365503 -0.449716 -0.367532 -0.792375 0.295778 0.298811 0.297293 0.359638 0.247640 0.276479 0.257505 0.250473 0.226383 0.393639 0.340197 0.361366 0.00000 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09872 -18.82865 -18.81968 -18.81687 -18.77464 -18.72856 -14.02181 -10.04575 -10.00635 -9.99985 -9.99907 -9.99284 -9.96740 -9.96710 -9.94428 -9.94349 -9.94134 -9.90087 -7.69932 -5.72304 -5.71800 -5.70774 -1.02694 -1.00713 -0.99586 -0.94574 -0.94256 -0.84886 -0.82571 -0.78587 -0.74667 -0.71983 -0.69818 -0.67926 -0.65360 -0.61428 -0.60119 -0.56845 -0.54512 -0.54151 -0.53374 -0.50865 -0.49199 -0.46541 -0.43631 -0.43044 -0.42532 -0.42034 -0.41350 -0.40801 -0.40374 -0.39424 -0.38783 -0.37758 -0.37131 -0.36755 -0.35925 -0.35658 -0.34538 -0.34103 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5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.21590 0.79014 1.31661 1.35653 0.98207 0.50212 0.54565 0.21622 0.01819 0.01780 0.00951 0.74107 1.22731 0.97843 1.00729 1.07660 0.88518 1.78911 1.79529 1.81011 0.21242 0.21192 0.20895 0.57983 0.65262 0.85100 0.32370 0.55348 0.86415 1.13238 0.85935 0.95760 0.88327 1.16503 1.15238 1.12471 0.39319 0.37786 0.34801 1.13228 0.85946 0.94226 0.91545 1.15559 1.26551 1.04004 0.40125 0.49052 0.24937 1.13254 0.85914 0.97769 0.85158 1.11092 1.12620 1.13699 0.35563 0.37115 0.31173 1.13230 0.85944 0.94896 0.89881 1.17104 1.27259 1.01155 0.41705 0.49179 0.22402 1.13252 0.85922 0.97166 0.86072 1.06439 1.09240 1.22161 0.33571 0.31636 0.43246 1.15916 0.83113 0.82490 0.71464 1.08023 1.03092 1.00604 0.34663 0.19336 0.20200 1.17429 0.81409 0.73205 0.55934 0.85490 0.94031 0.82748 0.04913 0.15629 -0.00422 1.17438 0.81413 0.71855 0.80477 0.88740 0.83018 0.90661 0.21299 0.17161 0.18194 1.17439 0.81399 0.73427 0.63036 0.85670 0.83083 0.88973 0.07120 0.22492 0.07269 1.17470 0.81393 0.81240 0.23694 0.81220 0.81120 0.79235 0.15548 0.14089 0.06627 1.17438 0.81393 0.76474 0.32207 0.84935 0.83721 0.85975 -0.12905 0.14280 -0.10222 1.17434 0.81407 0.74622 0.53498 0.88200 0.81885 0.93061 0.01704 0.22080 0.24861 1.17460 0.81421 0.79760 0.22329 0.79881 0.81433 0.85299 0.09934 0.06342 0.09691 1.17444 0.81406 0.77452 0.29726 0.86218 0.81136 0.86135 -0.03331 0.16315 -0.05383 1.17447 0.81397 0.73625 0.70802 0.90217 0.87237 0.76661 0.05240 0.26599 0.03992 1.17432 0.81409 0.75119 0.54404 0.93571 0.81629 0.88491 0.17505 0.19891 0.06512 1.17419 0.81431 0.72625 0.71731 0.90710 0.94084 0.89003 0.18741 0.23184 0.18053 0.49318 0.20672 0.50761 0.20722 0.50523 0.19957 0.47521 0.13873 0.50955 0.23147 0.50609 0.21270 0.50441 0.24210 0.50345 0.24373 0.51089 0.27753 0.47211 0.14443 0.47044 0.16940 0.48238 0.15354 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 Br S O O O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.029257 0.231561 -0.393791 -0.451723 -0.233562 -0.427560 -0.287037 -0.389007 -0.103667 -0.702562 -0.299074 0.183631 0.467036 -0.387520 0.264511 0.328829 -0.332179 -0.359627 -0.769825 0.300104 0.285167 0.295199 0.386056 0.258988 0.281209 0.253487 0.252816 0.211585 0.383462 0.360163 0.364071 0.00000 1.28942542e+00 -5.57462081e-01 -2.77873221e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2774 -1.4169 -0.0706 3.5713 -134.9914 -138.3755 -111.0377 8.7813 -5.8207 -14.1002 -6.8565 -10.2406 17.0972 8.7813 -5.8207 -14.1002 -105.1082 -16.4625 -53.0111 -10.7711 -31.3744 11.1358 19.9107 21.1670 -10.6532 27.1034 -5552.2263 -1117.5768 -2000.0969 219.0641 -30.5285 208.7433 -210.7767 -108.7627 -223.4076 -1143.8943 -1261.4902 -556.1948 -191.1014 38.4098 48.0113 0 -1267.573805 6.276E-9 1.861E-5 -5.0976608,-7.6136554,12.7113161,6.5286954,-4.3275741,-10.4831172 C01 [X(C11H12Br1N1O5S1)] 1.2894254 -0.5574621 -0.0277873 @ 0.000000026 -0.000007546 0.000012508 -0.000012009 0.000022767 -0.000012223 -0.000007465 -0.000005014 0.000035599 0.000020583 0.000016782 -0.000010768 0.000021486 0.000030644 0.000037764 0.000022647 -0.000015001 -0.000006071 -0.000001710 -0.000001866 -0.000000887 0.000051242 0.000035536 -0.000013990 -0.000017209 0.000034359 -0.000002979 0.000008935 -0.000035170 0.000001432 0.000018249 -0.000005567 0.000021231 -0.000021832 -0.000026151 -0.000106362 -0.000028511 -0.000019247 0.000020830 0.000000201 -0.000004735 -0.000012061 -0.000012832 -0.000004769 -0.000000812 -0.000004288 -0.000001917 0.000026233 -0.000012002 0.000002552 -0.000014236 0.000010608 0.000000960 0.000008269 -0.000007777 -0.000001880 -0.000001056 -0.000000165 -0.000009107 -0.000004817 0.000000944 0.000009851 0.000001186 0.000007775 0.000009595 -0.000003952 -0.000016646 -0.000017722 0.000008402 0.000003753 0.000002491 0.000004258 -0.000002163 -0.000003482 0.000010815 -0.000000262 -0.000004464 0.000002723 -0.000003986 -0.000002200 0.000005319 -0.000000565 -0.000004876 -0.000001532 -0.000007075 0.000002351 -0.000009986 -0.000009498 -0.000011353 -0.000002183 -0.000000453 0.000014179 0.000007348 338.0903999999999 AuxInfo=1/0/N:19,18,14,10,15,16,17,9,11,13,12,1,8,7,6,4,3,5,2/CRV:2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1,18.1/rA:31BrSOOO1OO1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2;s3s5s9;s4s11;s11;s7s8;s6s14;s1s13;s16s17;s15;s9;s10;s10;s8;s14;s18;s19;s19;s19;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000130860 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H12BrNO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.0903999999999 0 1 AuxInfo=1/0/N:19,18,14,10,15,16,17,9,11,13,12,1,8,7,6,4,3,5,2/CRV:2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1,18.1/rA:31BrSOOO1OO1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2;s3s5s9;s4s11;s11;s7s8;s6s14;s1s13;s16s17;s15;s9;s10;s10;s8;s14;s18;s19;s19;s19;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11517.inp" -scrdir="/scratch/" chk=000130860-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 000130860 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 79 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 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 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| 0.000196 0.000064 0.096868 0.020687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.565021e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.3442176292 223 511 223 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 338.0903999999999 AuxInfo=1/0/N:19,18,14,10,15,16,17,9,11,13,12,1,8,7,6,4,3,5,2/CRV:2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1,18.1/rA:31BrSOOO1OO1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2;s3s5s9;s4s11;s11;s7s8;s6s14;s1s13;s16s17;s15;s9;s10;s10;s8;s14;s18;s19;s19;s19;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.755164 0.000000 7.356022 4.233217 0.000000 3.154428 3.081224 4.409456 0.000000 8.346170 3.514960 2.319772 5.252809 0.000000 5.308361 5.289105 8.993048 5.643422 8.601199 0.000000 6.871567 5.353047 3.965864 5.066907 4.917372 8.013921 0.000000 5.424813 3.331422 2.715415 2.949306 3.671937 6.802922 2.325559 0.000000 6.571906 2.890148 2.442742 3.832529 2.469668 7.041992 2.798980 1.456178 0.000000 6.534898 1.914960 3.705742 3.928481 2.881299 5.928144 3.904327 2.507093 1.540496 0.000000 4.250636 1.842861 5.352661 2.434863 5.162001 3.761209 5.493334 3.590940 3.784537 2.917546 0.000000 7.413412 3.308857 1.393191 4.385950 1.251209 8.183487 3.855585 2.510918 1.535539 2.518484 4.654199 0.000000 2.923025 2.849502 5.369718 1.403509 5.762822 4.240175 5.433671 3.492909 4.184852 3.801011 1.419809 5.021639 0.000000 4.765715 2.812956 6.624478 3.726279 6.169191 2.480285 6.298963 4.710987 4.785787 3.645230 1.413405 5.782832 2.450760 0.000000 5.716523 4.635378 3.504993 3.860089 4.720345 7.373880 1.271849 1.386444 2.464610 3.570848 4.619614 3.533540 4.351277 5.577875 0.000000 4.243618 4.141025 7.705828 4.242215 7.485019 1.402489 6.971917 5.556656 5.890925 4.897170 2.456652 6.986111 2.839055 1.414270 6.211354 0.000000 1.970909 4.154109 6.670398 2.475254 7.155746 3.674635 6.213356 4.580009 5.417900 5.007918 2.437820 6.376205 1.419647 2.794893 5.152499 2.418894 0.000000 2.924112 4.687582 7.736946 3.764215 7.926861 2.391846 6.946652 5.514742 6.174266 5.484491 2.848207 7.253794 2.474495 2.453100 6.036700 1.413844 1.402037 0.000000 4.928083 5.500179 4.437507 3.805341 5.994403 7.573528 2.451160 2.463939 3.826345 4.813345 5.088530 4.760762 4.400678 6.047128 1.522844 6.393197 4.885875 5.883414 0.000000 7.319990 3.860915 2.947302 4.794747 2.916785 7.584739 2.224943 2.047113 1.115769 2.161337 4.653890 2.134160 5.076620 5.488121 2.440316 6.535384 6.198316 6.861797 3.955220 0.000000 6.293357 2.481652 4.567462 4.128566 3.934832 5.228870 3.778850 2.762183 2.186185 1.100418 2.798318 3.480394 3.707600 3.202421 3.531292 4.309883 4.687980 4.963247 4.690906 2.492903 0.000000 7.585464 2.433483 4.059771 4.920961 2.582143 6.515644 4.569801 3.446681 2.182927 1.101257 3.745704 2.698024 4.781004 4.289668 4.447642 5.616553 5.991991 6.366830 5.791239 2.521088 1.810046 0.000000 4.632293 3.042399 2.919625 1.963963 3.992854 6.494976 3.249690 1.029427 2.149102 2.865553 3.107395 2.887060 2.739800 4.378829 2.110987 5.161344 3.881010 4.969357 2.624373 2.986336 3.175798 3.868139 0.000000 5.861326 2.899830 6.912569 4.594168 6.084966 2.760457 6.670011 5.190383 4.962135 3.593261 2.161484 5.897133 3.433885 1.096128 6.102786 2.190223 3.890681 3.451447 6.775065 5.582641 3.157401 3.971134 5.001574 0.000000 3.048836 5.778790 8.732007 4.659178 9.003270 2.592015 7.721629 6.444373 7.184434 6.532024 3.940159 8.298433 3.469731 3.438502 6.831172 2.171658 2.186577 1.092051 6.513379 7.823746 5.948787 7.415911 5.904234 4.350048 0.000000 5.097806 6.161139 5.439917 4.531801 6.841671 7.513599 2.691268 3.266869 4.532587 5.364284 5.536957 5.638071 4.871301 6.292343 2.153154 6.462268 5.107903 5.924252 1.102265 4.500488 5.028217 6.335783 3.512458 7.022257 6.423949 0.000000 5.603827 6.259911 4.433087 4.464219 6.290248 8.646026 2.847497 3.100067 4.380150 5.571067 6.014674 5.041784 5.272467 7.059988 2.152701 7.437858 5.792343 6.874540 1.104810 4.448115 5.585093 6.484225 3.254544 7.782840 7.483926 1.778749 0.000000 3.896945 5.125561 4.579956 2.935775 6.117896 7.030875 3.354989 2.579308 4.033944 4.831387 4.513436 4.909412 3.598194 5.528189 2.202520 5.787314 4.007167 5.128321 1.103332 4.435585 4.743549 5.882810 2.296766 6.368905 5.746913 1.799651 1.794839 0.000000 8.123203 4.801222 0.996114 5.130094 2.390469 9.780003 4.877731 3.702441 3.302174 4.426839 6.083293 1.956983 6.136014 7.362400 4.483177 8.492715 7.466880 8.549043 5.364946 3.759988 5.374435 4.608890 3.831399 7.594968 9.557424 6.384246 5.260240 5.480912 0.000000 2.529265 4.056164 4.996830 0.995111 6.100125 6.057698 5.565093 3.622614 4.676935 4.895390 3.259435 5.180758 1.978669 4.424943 4.306686 4.688041 2.529324 3.924568 3.895326 5.587186 5.046689 5.901815 2.631468 5.378046 4.651352 4.581565 4.439257 2.870941 5.681218 0.000000 6.159022 5.225018 9.092771 6.104217 8.450584 0.989088 8.191818 7.014433 7.051451 5.793650 3.957042 8.159521 4.720741 2.553882 7.649694 1.988289 4.402187 3.239351 8.027979 7.549723 5.095936 6.228191 6.793588 2.414286 3.565923 7.998719 9.108320 7.564121 9.846611 6.636525 0.000000 C11H12BrNO5S 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 0 338.0903999999999 AuxInfo=1/0/N:19,18,14,10,15,16,17,9,11,13,12,1,8,7,6,4,3,5,2/CRV:2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1,18.1/rA:31BrSOOO1OO1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2;s3s5s9;s4s11;s11;s7s8;s6s14;s1s13;s16s17;s15;s9;s10;s10;s8;s14;s18;s19;s19;s19;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3547990 0.1674520 0.1367087 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= 10011 NPrTT= 50189 LenC2= 8951 LenP2D= 28466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 4.45D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 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= 215 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1267.16476470716 -1266.45337349062 0.711391216545 -1267.16433139628 -0.710957905661 -1267.50269158878 -0.338360192503 -1267.53552987142 -0.032838282639 -1267.57084142666 -0.035311555243 -1267.57333906671 -0.002497640043 -1267.57371299567 -0.000373928960 -1267.57376880702 -0.000055811356 -1267.57377665665 -0.000007849628 -1267.57377784673 -0.000001190075 -1267.57377805092 -0.000000204196 -1267.57377810221 -0.000000051291 -1267.57377811462 -0.000000012409 -1267.57377811676 -0.000000002142 -1267.57377811709 -0.000000000323 -1267.57377811709 -0.000000000006 -1267.57377811709 0.000000000003 -1267.57377812 18 1.253714860761e+03 -6.092234369937e+03 2.012601513430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=317703215. IVT= 170839 IEndB= 170839 NGot= 939524096 MDV= 627440482 LenX= 627440482 LenY= 627390312 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523559 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=317541868. 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 1.15D-14 1.04D-09 XBig12= 3.50D+02 7.09D+00. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.15D-14 1.04D-09 XBig12= 1.23D+02 3.12D+00. 93 vectors produced by pass 2 Test12= 1.15D-14 1.04D-09 XBig12= 5.31D-01 5.95D-02. 93 vectors produced by pass 3 Test12= 1.15D-14 1.04D-09 XBig12= 5.04D-04 1.94D-03. 80 vectors produced by pass 4 Test12= 1.15D-14 1.04D-09 XBig12= 9.10D-08 2.05D-05. 16 vectors produced by pass 5 Test12= 1.15D-14 1.04D-09 XBig12= 8.30D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.04D-09 XBig12= 1.85D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 472 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.076 -16.544 197.595 14.248 13.352 127.827 360.647 -45.411 374.461 30.848 36.549 248.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2480.900S 2017-07-17T01:37:57.000+02:00 -88.09873 -18.82865 -18.81968 -18.81687 -18.77464 -18.72857 -14.02181 -10.04575 -10.00634 -9.99985 -9.99907 -9.99284 -9.96740 -9.96709 -9.94428 -9.94350 -9.94134 -9.90088 -7.69932 -5.72304 -5.71800 -5.70775 -1.02693 -1.00713 -0.99586 -0.94573 -0.94257 -0.84885 -0.82571 -0.78587 -0.74667 -0.71983 -0.69818 -0.67926 -0.65360 -0.61428 -0.60119 -0.56845 -0.54512 -0.54150 -0.53374 -0.50864 -0.49198 -0.46541 -0.43631 -0.43044 -0.42532 -0.42034 -0.41350 -0.40801 -0.40373 -0.39424 -0.38783 -0.37759 -0.37132 -0.36755 -0.35925 -0.35659 -0.34538 -0.34103 -0.33541 -0.32497 -0.31580 -0.31269 -0.30129 -0.29408 -0.28313 -0.27928 -0.25185 -0.24712 -0.21846 -0.21370 -0.20889 -0.20089 -0.08372 -0.08074 -0.06075 -0.05255 -0.01951 -0.00433 0.00393 0.00594 0.01402 0.03119 0.03317 0.04092 0.05392 0.07369 0.09121 0.10382 0.11038 0.11599 0.11940 0.12978 0.13495 0.14615 0.15401 0.15885 0.16057 0.16570 0.16753 0.17719 0.18411 0.19934 0.20071 0.21991 0.22448 0.24107 0.25135 0.25544 0.25874 0.26962 0.27237 0.28631 0.29239 0.30490 0.31324 0.31832 0.32201 0.33047 0.33812 0.34375 0.34803 0.36571 0.37169 0.37531 0.38188 0.38741 0.38951 0.39578 0.39734 0.40475 0.41077 0.41559 0.42564 0.43660 0.45128 0.46059 0.47709 0.48054 0.48660 0.49389 0.50464 0.51564 0.53369 0.54469 0.55810 0.58545 0.59385 0.60579 0.61091 0.62405 0.63074 0.64035 0.65394 0.68225 0.68788 0.70688 0.71442 0.72730 0.74874 0.75348 0.76225 0.77667 0.79908 0.80019 0.81692 0.83265 0.84042 0.84502 0.86149 0.87994 0.89442 0.91764 0.93425 0.94984 0.97519 0.99075 1.00266 1.02785 1.03808 1.05461 1.06158 1.08875 1.09213 1.10284 1.13333 1.15075 1.17537 1.22160 1.24466 1.26206 1.31578 1.36850 1.45522 1.59399 1.64811 1.67869 1.71958 1.77114 5.14065 5.19358 5.24049 7.43976 7.92563 22.23234 22.36928 22.41280 22.48826 22.53717 22.54954 22.61347 22.62062 22.62669 22.65694 22.75096 31.49927 41.44284 41.48645 41.51613 41.52561 41.55681 191.72606 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 Br S O O O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.029257 0.231520 -0.393719 -0.451727 -0.233532 -0.427557 -0.287129 -0.389036 -0.103752 -0.702546 -0.298849 0.183495 0.466997 -0.387548 0.264732 0.328843 -0.332237 -0.359666 -0.769894 0.300152 0.285175 0.295181 0.386030 0.259018 0.281216 0.253489 0.252807 0.211582 0.383466 0.360156 0.364079 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 Br S O O O O O N C C C C C C C C C C C 0.029257 0.231520 -0.010254 -0.091571 -0.233532 -0.063478 -0.287129 -0.003006 0.196400 -0.122190 -0.298849 0.183495 0.466997 -0.128530 0.264732 0.328843 -0.332237 -0.078450 -0.052017 0.00000 1.30346760e+00 2.06747005e-01 -4.82450170e-01 2.12075965e+02 -1.65439423e+01 1.97595082e+02 1.42482582e+01 1.33516462e+01 1.27827386e+02 -8.9759 -3.8728 -0.0014 -0.0009 0.0009 2.1319 16.0578 27.0700 36.3741 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8507 27.0355 36.3459 44.3617 53.7610 66.6450 78.6274 90.3249 112.4838 139.3579 166.4515 171.9768 190.9894 216.9179 228.3755 266.2976 274.4397 326.9140 331.2317 344.7582 356.0218 370.8322 407.3914 430.2878 450.9953 464.9233 509.2867 515.7725 518.3319 548.7915 579.2803 588.2681 603.7437 623.9829 645.5968 703.0493 710.2600 726.8569 752.1140 780.0089 798.3247 859.1647 862.2776 898.0506 913.0239 951.9251 989.6033 1010.4391 1030.2812 1042.8465 1079.2745 1134.2179 1136.7495 1144.3267 1198.0800 1212.3247 1232.1086 1240.0826 1279.1442 1291.2595 1295.6003 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