Gaussian 09 GINC-KIMIK2069 CBGUSER 000188471 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.9704999999998 0 1 AuxInfo=1/0/N:8,9,11,10,12,13,15,14,16,5,6,7,17,18,4,1,2,3/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31BrClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s6;s7;s9;s10;s11;s12;s2s13s15;s3s14s16;s4;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27166.inp" -scrdir="/scratch/" chk=000188471.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000188471 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 5 17 18 5 6 7 19 8 20 9 11 10 12 21 22 23 13 24 14 25 15 26 16 27 17 28 18 29 17 30 18 31 2.0003 1.7262 1.7251 1.541 1.5167 1.5185 1.1272 1.5134 1.1132 1.4057 1.4031 1.4041 1.4036 1.101 1.0997 1.0987 1.3963 1.0899 1.397 1.0899 1.3975 1.09 1.3967 1.0904 1.3966 1.0898 1.3966 1.0901 1.3958 1.0899 1.3968 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 5 6 6 7 1 1 1 4 4 8 4 4 9 4 4 10 5 5 5 21 21 22 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 2 2 13 3 3 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 6 7 19 7 19 19 4 8 20 8 20 20 9 11 11 10 12 12 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 18 29 29 17 30 30 18 31 31 13 15 15 14 16 16 113.9793 109.6573 107.0641 109.7684 107.4034 108.8012 108.354 108.5732 104.3983 112.9993 111.1977 110.891 118.1643 122.3381 119.4923 119.3449 120.9738 119.6809 111.1303 111.8787 112.7243 107.0183 107.113 106.6423 120.615 120.12 119.2649 120.4575 120.2288 119.3137 120.4941 120.654 118.8472 120.4479 120.1299 119.4179 118.6907 120.6882 120.621 118.7434 120.6681 120.5885 118.8301 120.5662 120.6033 118.7725 120.6411 120.586 119.0456 119.0772 121.8772 119.0398 119.0628 121.8973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 6 7 7 7 19 19 19 5 5 7 7 19 19 5 5 6 6 19 19 1 1 1 4 4 4 20 20 20 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 1 8 20 1 8 20 1 8 20 9 11 9 11 9 11 10 12 10 12 10 12 21 22 23 21 22 23 21 22 23 13 24 13 24 15 26 15 26 14 25 14 25 16 27 16 27 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 2 15 2 15 3 16 3 16 2 13 2 13 3 14 3 14 -54.0976 -174.4547 60.0865 -177.5993 62.0436 -63.4151 64.5197 -55.8375 178.7038 150.8059 -30.0418 -85.7526 93.3997 32.3824 -148.4654 -108.5246 71.2399 125.5335 -54.702 8.269 -171.9665 178.5751 59.0158 -61.1681 -61.1931 179.2476 59.0637 64.4308 -55.1285 -175.3124 179.3167 -0.6135 0.1396 -179.7906 -179.443 1.3548 -0.3017 -179.5039 179.5954 -0.4692 -0.1722 179.7632 -179.5582 1.1982 0.2055 -179.0381 0.0352 179.9342 179.966 -0.135 -0.0244 179.8725 -179.9604 -0.0635 0.2837 -179.4748 179.5002 -0.2583 -0.041 -179.8144 179.208 -0.5654 179.9469 -0.0523 0.0478 -179.9514 -179.8507 0.1946 0.2524 -179.7024 179.8945 -0.1062 -0.347 179.6522 179.8832 -0.1621 -0.3433 179.6114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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= 48916 LenC2= 8857 LenP2D= 28648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 6.20D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00497 0.00578 0.00600 0.01436 0.01591 0.02043 0.02045 0.02078 0.02084 0.02086 0.02095 0.02114 0.02124 0.02131 0.02131 0.02132 0.02133 0.02135 0.02136 0.02137 0.02164 0.04008 0.04658 0.05133 0.05510 0.05697 0.05791 0.06621 0.10316 0.12684 0.15540 0.15853 0.15999 0.16000 0.16000 0.16000 0.16001 0.16013 0.16035 0.16099 0.16199 0.17211 0.18488 0.19342 0.20827 0.21986 0.22006 0.23030 0.23377 0.24094 0.24845 0.25000 0.25017 0.25224 0.25907 0.26687 0.29458 0.30969 0.31066 0.31473 0.32210 0.32973 0.33337 0.33725 0.33777 0.34024 0.34790 0.34800 0.34812 0.34819 0.34825 0.34828 0.34886 0.35460 0.41637 0.41734 0.41780 0.42210 0.45052 0.45205 0.45318 0.45664 0.46104 0.46166 0.46210 0.53536 RFO step: Lambda=-6.25343422D-08. 1 2 0.00102707 0.00000050 0.00000027 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.89762 3.44806 3.44559 2.93325 2.90100 2.91675 2.09274 2.89472 2.08450 2.67913 2.67819 2.67798 2.68101 2.08956 2.08283 2.08672 2.66710 2.07224 2.67093 2.07190 2.66975 2.06955 2.66773 2.06985 2.66021 2.06661 2.65970 2.06693 2.65842 2.06684 2.66194 2.06696 2.00970 1.90494 1.85620 1.93130 1.88125 1.87425 1.90125 1.87242 1.78987 2.00539 1.94767 1.93273 2.06700 2.15177 2.06332 2.09876 2.11552 2.06881 1.91983 1.93054 1.94061 1.89129 1.89131 1.88899 2.12160 2.08686 2.07473 2.11643 2.09014 2.07661 2.11530 2.10757 2.05986 2.11334 2.09524 2.07437 2.06903 2.11047 2.10368 2.07021 2.10971 2.10326 2.07471 2.10676 2.10169 2.07351 2.10886 2.10077 2.08032 2.08044 2.12240 2.08027 2.07889 2.12400 -1.02727 -3.12801 0.93642 3.07193 0.97120 -1.24756 1.05498 -1.04576 3.01867 2.66834 -0.52439 -1.44463 1.64582 0.60002 -2.59271 -1.81880 1.30700 2.23550 -0.92188 0.18654 -2.97084 3.05056 0.96186 -1.13748 -1.11608 3.07841 0.97907 1.11025 -0.97844 -3.07778 3.09067 -0.04896 -0.00241 3.14114 -3.08963 0.08511 0.00093 -3.10752 3.12263 -0.01901 -0.00359 3.13796 -3.11535 0.05005 0.01071 -3.10707 -0.00055 3.13880 3.13910 -0.00474 -0.00612 3.13593 3.13552 -0.00561 0.00346 -3.12980 3.11279 -0.02048 -0.00790 -3.13930 3.11017 -0.02123 3.13991 0.00514 0.00055 -3.13421 -3.13814 0.00912 0.00299 -3.13293 -3.14135 -0.00658 -0.00806 3.12671 -3.13815 -0.00223 -0.00670 3.12922 -0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00015 0.00016 0.00000 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00005 -0.00004 0.00002 -0.00004 -0.00010 -0.00009 -0.00010 0.00015 0.00006 0.00005 -0.00008 0.00005 0.00002 0.00003 -0.00008 0.00005 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00003 -0.00004 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0.00001 -0.00009 0.00002 -0.00008 0.00000 -0.00007 0.00000 -0.00007 0.00012 0.00002 0.00007 -0.00003 -0.00003 0.00003 0.00000 0.00006 -0.00007 0.00003 0.00002 0.00012 0.00002 -0.00004 0.00009 0.00003 0.00005 0.00011 0.00014 0.00003 -0.00003 -0.00005 -0.00001 0.00013 -0.00001 0.00008 -0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00009 0.00001 -0.00007 0.00002 0.00002 -0.00002 -0.00006 0.00004 0.00005 0.00003 0.00003 0.00003 -0.00003 0.00003 0.00002 0.00003 0.00012 -0.00005 0.00007 -0.00028 0.00010 0.00005 -0.00002 -0.00011 -0.00004 0.00008 -0.00002 0.00008 -0.00020 0.00025 -0.00006 0.00020 -0.00018 -0.00002 -0.00005 -0.00013 -0.00011 0.00008 0.00010 0.00012 0.00005 0.00001 -0.00006 -0.00001 0.00003 -0.00002 0.00000 0.00009 -0.00008 0.00001 -0.00005 0.00004 0.00004 0.00000 -0.00004 0.00006 -0.00001 -0.00005 0.00008 -0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00007 -0.00009 0.00003 0.00004 -0.00007 -0.00063 -0.00053 -0.00069 -0.00030 -0.00020 -0.00037 -0.00037 -0.00028 -0.00044 0.00158 0.00114 0.00137 0.00093 0.00134 0.00090 0.00030 0.00050 0.00039 0.00059 0.00039 0.00058 -0.00061 -0.00060 -0.00059 -0.00066 -0.00065 -0.00065 -0.00055 -0.00054 -0.00053 -0.00013 -0.00020 0.00028 0.00021 0.00027 0.00024 -0.00018 -0.00021 0.00006 0.00010 -0.00013 -0.00009 -0.00006 -0.00002 0.00014 0.00017 -0.00020 -0.00008 -0.00012 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00008 0.00003 -0.00005 -0.00005 -0.00008 -0.00008 -0.00011 0.00015 0.00001 0.00003 -0.00011 -0.00003 0.00006 -0.00001 0.00009 -0.00005 0.00009 0.00003 0.00017 0.00004 -0.00006 0.00007 -0.00002 3.89768 3.44817 3.44572 2.93328 2.90097 2.91670 2.09273 2.89485 2.08449 2.67921 2.67816 2.67797 2.68105 2.08954 2.08281 2.08670 2.66700 2.07225 2.67087 2.07192 2.66977 2.06954 2.66767 2.06989 2.66026 2.06664 2.65973 2.06696 2.65838 2.06688 2.66196 2.06699 2.00982 1.90489 1.85627 1.93102 1.88136 1.87430 1.90123 1.87231 1.78983 2.00547 1.94765 1.93281 2.06680 2.15202 2.06326 2.09895 2.11534 2.06879 1.91978 1.93040 1.94050 1.89138 1.89140 1.88911 2.12165 2.08687 2.07467 2.11642 2.09017 2.07659 2.11529 2.10765 2.05978 2.11335 2.09520 2.07440 2.06906 2.11048 2.10364 2.07027 2.10970 2.10322 2.07479 2.10670 2.10167 2.07354 2.10885 2.10076 2.08035 2.08051 2.12231 2.08030 2.07894 2.12393 -1.02790 -3.12854 0.93573 3.07164 0.97100 -1.24792 1.05460 -1.04604 3.01823 2.66992 -0.52325 -1.44326 1.64675 0.60137 -2.59181 -1.81850 1.30750 2.23589 -0.92129 0.18693 -2.97026 3.04995 0.96126 -1.13807 -1.11674 3.07776 0.97842 1.10971 -0.97898 -3.07831 3.09054 -0.04917 -0.00212 3.14135 -3.08936 0.08535 0.00075 -3.10773 3.12269 -0.01891 -0.00372 3.13787 -3.11541 0.05002 0.01085 -3.10690 -0.00075 3.13872 3.13897 -0.00474 -0.00608 3.13595 3.13551 -0.00564 0.00346 -3.12988 3.11281 -0.02053 -0.00794 -3.13938 3.11009 -0.02135 3.14006 0.00515 0.00058 -3.13433 -3.13818 0.00919 0.00298 -3.13284 -3.14140 -0.00649 -0.00803 3.12687 -3.13811 -0.00229 -0.00663 3.12920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000014 0.003780 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.749451e-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 R32 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 5 17 18 5 6 7 19 8 20 9 11 10 12 21 22 23 13 24 14 25 15 26 16 27 17 28 18 29 17 30 18 31 2.0625 1.8246 1.8233 1.5522 1.5351 1.5435 1.1074 1.5318 1.1031 1.4177 1.4172 1.4171 1.4187 1.1057 1.1022 1.1042 1.4114 1.0966 1.4134 1.0964 1.4128 1.0952 1.4117 1.0953 1.4077 1.0936 1.4075 1.0938 1.4068 1.0937 1.4086 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 5 6 6 7 1 1 1 4 4 8 4 4 9 4 4 10 5 5 5 21 21 22 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 2 2 13 3 3 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 6 7 19 7 19 19 4 8 20 8 20 20 9 11 11 10 12 12 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 18 29 29 17 30 30 18 31 31 13 15 15 14 16 16 115.1471 109.1452 106.3524 110.6556 107.7877 107.3864 108.9339 107.2817 102.5519 114.9002 111.5933 110.7373 118.4303 123.2875 118.2196 120.2499 121.2102 118.5339 109.998 110.6116 111.1888 108.3632 108.3639 108.2309 121.5587 119.568 118.8732 121.2626 119.7564 118.9809 121.1976 120.7547 118.0215 121.0853 120.0486 118.8524 118.5466 120.9212 120.5321 118.6142 120.8777 120.5081 118.872 120.7083 120.418 118.8036 120.8287 120.3651 119.1937 119.2006 121.6046 119.1909 119.1118 121.6965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 6 7 7 7 19 19 19 5 5 7 7 19 19 5 5 6 6 19 19 1 1 1 4 4 4 20 20 20 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 1 8 20 1 8 20 1 8 20 9 11 9 11 9 11 10 12 10 12 10 12 21 22 23 21 22 23 21 22 23 13 24 13 24 15 26 15 26 14 25 14 25 16 27 16 27 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 2 15 2 15 3 16 3 16 2 13 2 13 3 14 3 -58.8584 -179.2218 53.653 176.0089 55.6455 -71.4797 60.4456 -59.9178 172.9571 152.8847 -30.0456 -82.7712 94.2986 34.3789 -148.5514 -104.2096 74.8856 128.085 -52.8197 10.6882 -170.2165 174.7842 55.1106 -65.1727 -63.9467 176.3798 56.0965 63.6129 -56.0607 -176.344 177.0822 -2.8055 -0.138 179.9743 -177.0225 4.8767 0.053 -178.0478 178.9136 -1.089 -0.2056 179.7918 -178.4965 2.8674 0.6139 -178.0222 -0.0313 179.84 179.8571 -0.2715 -0.3506 179.6758 179.652 -0.3216 0.1984 -179.3245 178.3495 -1.1733 -0.4524 -179.8688 178.1997 -1.2167 179.9034 0.2946 0.0316 -179.5772 -179.8024 0.5228 0.1713 -179.5035 -179.986 -0.3772 -0.4618 179.147 -179.8029 -0.1279 -0.3838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.9704999999998 AuxInfo=1/0/N:8,9,11,10,12,13,15,14,16,5,6,7,17,18,4,1,2,3/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31BrClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s6;s7;s9;s10;s11;s12;s2s13s15;s3s14s16;s4;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.608553 0.000000 8.654749 9.858595 0.000000 2.883989 6.024775 6.023814 0.000000 2.000322 6.832786 6.699072 1.541034 0.000000 3.195073 4.508858 6.704324 1.516749 2.564206 0.000000 4.273918 6.680441 4.505442 1.518517 2.501012 2.482820 0.000000 2.867066 8.302659 6.617174 2.547069 1.513381 3.906408 3.017303 0.000000 4.174852 3.989189 7.113279 2.507800 3.800157 1.405662 3.251479 4.991295 0.000000 5.202839 7.693171 3.989120 2.523349 3.486911 3.600342 1.404125 3.490382 4.003842 0.000000 3.328216 3.991135 7.294889 2.558534 2.978399 1.403128 3.373699 4.475007 2.426238 4.684954 0.000000 4.979611 6.638505 3.989436 2.543616 3.169340 3.014039 1.403640 3.807355 3.899710 2.427677 3.389707 0.000000 5.046782 2.696530 8.025815 3.803842 4.953297 2.434038 4.486827 6.261360 1.396276 5.289168 2.807578 4.868656 0.000000 6.502888 8.553394 2.695431 3.814352 4.668002 4.758385 2.431408 4.536850 5.107196 1.396986 5.709117 2.807339 6.273320 0.000000 4.365808 2.696302 8.190752 3.837491 4.350482 2.431453 4.577749 5.855466 2.804391 5.826082 1.397524 4.469779 2.440911 6.777073 0.000000 6.324143 7.613061 2.695904 3.827452 4.433798 4.328915 2.430638 4.785717 5.025477 2.806761 4.698034 1.396718 5.921066 2.441977 5.646347 0.000000 5.105162 1.726181 8.507643 4.298695 5.150672 2.782677 5.009728 6.601840 2.402624 6.056552 2.404744 5.086327 1.396641 7.000797 1.395845 6.175524 0.000000 6.959065 8.499967 1.725056 4.298785 5.029875 5.029623 2.780389 5.071720 5.519626 2.403871 5.691887 2.404168 6.530473 1.396621 6.679803 1.396812 7.033168 0.000000 3.043671 6.432531 6.465851 1.127244 2.159849 2.143353 2.163310 2.735493 2.603560 2.579977 3.394021 3.451396 3.975834 3.974719 4.535663 4.591518 4.742476 4.774383 0.000000 2.519514 6.761013 6.621255 2.203320 1.113208 2.848974 2.796016 2.175100 4.232098 3.984496 2.773726 2.939610 5.219191 4.971688 4.118166 4.175479 5.149580 5.025870 3.106026 0.000000 3.877195 8.713229 5.661846 2.824018 2.168828 4.261390 2.694858 1.100990 5.318666 2.953365 4.870782 3.343258 6.621398 3.749178 6.265649 4.064422 7.000332 4.216445 3.114531 2.556892 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10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21297 0.76562 1.07564 1.23972 1.34388 0.28618 0.43071 0.53453 0.02945 0.02846 0.03665 0.74381 1.22405 0.97427 1.01004 1.08632 0.92446 1.78966 1.79595 1.80345 0.22806 0.22782 0.22695 0.76062 0.83771 0.93597 0.67340 0.81725 0.95281 0.74381 1.22405 0.97429 1.01004 1.08685 0.92455 1.78948 1.79655 1.80300 0.22796 0.22775 0.22703 0.75950 0.84554 0.92971 0.66228 0.82702 0.94576 1.17427 0.81387 0.71750 0.67885 0.87875 0.86414 0.90727 0.05376 0.04491 0.24297 1.17453 0.81398 0.72470 0.75617 0.76666 0.84160 0.92995 0.12687 0.13425 0.24375 1.17436 0.81388 0.75282 0.39778 0.85697 0.82693 0.91529 -0.06175 0.08345 -0.30251 1.17436 0.81388 0.75460 0.37714 0.87575 0.82959 0.89415 -0.07143 0.04433 -0.24182 1.17420 0.81426 0.72417 0.69610 0.88194 0.91234 0.93562 0.13660 0.18590 0.21949 1.17436 0.81400 0.75337 0.54291 0.87514 0.82747 0.92710 0.14973 0.16935 0.18166 1.17436 0.81400 0.75318 0.54332 0.88823 0.83513 0.90596 0.10941 0.21042 0.21130 1.17434 0.81397 0.75195 0.53440 0.87400 0.83583 0.92465 0.10539 0.16805 0.17162 1.17434 0.81396 0.75242 0.53928 0.90611 0.82537 0.90221 0.13314 0.14680 0.16864 1.17435 0.81404 0.75197 0.51426 0.87525 0.84135 0.91588 0.07623 0.18400 0.06770 1.17435 0.81405 0.75222 0.51215 0.91215 0.82760 0.89222 0.14775 0.10751 0.06293 1.17434 0.81403 0.75020 0.52638 0.88373 0.82960 0.92127 0.12644 0.12444 0.09467 1.17435 0.81404 0.75171 0.52027 0.88415 0.84425 0.90392 0.00561 0.19521 0.13004 1.17438 0.81397 0.75403 0.61659 0.80845 0.83036 0.95962 0.03905 0.13423 0.02989 1.17438 0.81398 0.75424 0.61832 0.82394 0.83523 0.93894 0.01054 0.13343 0.06322 0.50605 0.24621 0.51188 0.20847 0.50876 0.24422 0.51000 0.24104 0.51024 0.25224 0.51850 0.24322 0.51846 0.23573 0.52054 0.22862 0.51832 0.22923 0.51424 0.23183 0.51394 0.22946 0.51443 0.23129 0.51368 0.23039 2.1046 -0.6685 0.2340 2.2206 -143.7097 -138.6178 -116.7795 -6.5428 3.2744 -0.7536 -10.6740 -5.5822 16.2562 -6.5428 3.2744 -0.7536 48.9504 33.7226 21.3653 33.9847 -18.3047 18.1146 11.3803 13.3616 7.3801 -6.0238 -7164.6301 -3115.5478 -602.4247 -117.4484 162.0378 -177.3638 -47.7040 75.3826 -44.2340 -1710.2450 -1168.8769 -596.9153 -9.5211 -6.1789 -56.5859 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 0 330.9704999999998 AuxInfo=1/0/N:8,9,11,10,12,13,15,14,16,5,6,7,17,18,4,1,2,3/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31BrClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s6;s7;s9;s10;s11;s12;s2s13s15;s3s14s16;s4;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.999155 0.000000 8.864911 10.100788 0.000000 2.956521 6.183776 6.189537 0.000000 2.062534 7.040799 6.840829 1.552209 0.000000 3.345429 4.650857 6.902305 1.535145 2.605992 0.000000 4.364395 6.833476 4.646312 1.543480 2.522530 2.531928 0.000000 2.911644 8.534854 6.657641 2.599624 1.531821 3.980279 3.013020 0.000000 4.339651 4.105807 7.282979 2.537516 3.857778 1.417733 3.282500 5.095644 0.000000 5.242207 7.887972 4.106777 2.567956 3.490466 3.683106 1.417128 3.455600 4.088237 0.000000 3.551555 4.108964 7.519321 2.598736 3.054865 1.417240 3.451221 4.560949 2.432840 4.785857 0.000000 5.147688 6.754783 4.106692 2.581575 3.235114 3.063068 1.418732 3.813419 3.907021 2.437585 3.478869 0.000000 5.278780 2.795833 8.187716 3.853318 5.041998 2.469089 4.529159 6.388837 1.411368 5.381480 2.826926 4.878751 0.000000 6.566491 8.752746 2.794399 3.877221 4.691839 4.861102 2.466752 4.492128 5.202775 1.413396 5.834349 2.828587 6.373514 0.000000 4.643795 2.795151 8.401600 3.892836 4.450293 2.465515 4.653578 5.966245 2.819715 5.933911 1.412771 4.539403 2.456888 6.904092 0.000000 6.486326 7.740953 2.794264 3.883602 4.498123 4.405262 2.464523 4.768491 5.062149 2.824805 4.809701 1.411701 5.954257 2.459383 5.739339 0.000000 5.386660 1.824635 8.689582 4.359401 5.257095 2.826225 5.072297 6.732675 2.423329 6.161531 2.427803 5.122772 1.407720 7.117059 1.406773 6.233533 0.000000 7.076511 8.670245 1.823326 4.366246 5.077891 5.129947 2.822988 5.034495 5.595253 2.425695 5.821156 2.427628 6.605619 1.407454 6.800443 1.408636 7.129624 0.000000 3.050825 6.597259 6.601834 1.107428 2.145618 2.149832 2.151802 2.806143 2.643997 2.602349 3.417067 3.453466 4.036080 4.012817 4.583603 4.613433 4.806679 4.811123 0.000000 2.541592 6.898461 6.866995 2.210509 1.103072 2.847518 2.881157 2.181706 4.244694 4.058923 2.792514 3.091651 5.251962 5.084668 4.153516 4.338740 5.191255 5.173692 3.081747 0.000000 3.924041 8.877523 5.686079 2.889370 2.174324 4.315452 2.698654 1.105750 5.412346 2.974556 4.902797 3.296125 6.716494 3.740033 6.308822 3.994988 7.074013 4.165993 3.233052 2.546301 0.000000 3.005394 9.168988 7.456910 3.545113 2.179448 4.780676 4.036082 1.102185 5.976280 4.525163 5.137190 4.659908 7.202259 5.474315 6.515199 5.579753 7.409886 5.918801 3.786227 2.505612 1.790363 0.000000 3.115458 8.876412 6.960835 2.846875 2.188285 4.286568 3.336364 1.104243 5.174068 3.423600 5.111712 4.417687 6.529296 4.534484 6.478936 5.325753 7.066499 5.353208 2.605056 3.103816 1.792038 1.787648 0.000000 4.704440 4.961238 7.112769 2.719311 4.163859 2.178708 3.300717 5.159033 1.096580 3.725158 3.429706 4.188115 2.165435 4.839604 3.916262 5.209609 3.414230 5.464575 2.424992 4.763219 5.441367 6.124499 5.024939 0.000000 5.118935 8.218248 4.962638 2.765373 3.662419 3.958080 2.180054 3.476195 4.198040 1.096401 5.215549 3.434600 5.552199 2.168283 6.363751 3.921176 6.482467 3.416712 2.341644 4.463591 3.225552 4.547670 3.096664 3.617163 0.000000 3.312641 4.951206 7.577639 2.842034 2.742988 2.189823 3.627534 4.190696 3.436038 5.023888 1.095160 3.487769 3.921458 6.023524 2.156169 4.802723 3.409886 5.908719 3.789178 2.129890 4.524381 4.582503 4.926280 4.350509 5.519965 0.000000 4.958913 6.141390 4.958576 2.792446 3.234864 2.858567 2.183749 4.110545 3.863905 3.435068 2.813557 1.095316 4.632293 3.923517 3.790739 2.164469 4.578613 3.416144 3.833251 2.777316 3.763909 4.808723 4.863813 4.415392 4.347511 2.681018 0.000000 6.169096 2.926583 8.688204 4.721966 5.996588 3.461112 5.308037 7.272486 2.184990 5.971147 3.920514 5.714960 1.093603 6.894563 3.445686 6.675854 2.177574 7.195158 4.732475 6.288413 7.589726 8.127408 7.304104 2.502935 6.048333 5.014933 5.569206 0.000000 7.343454 9.636115 2.924998 4.753679 5.552556 5.783887 3.459464 5.169775 5.994517 2.186503 6.843457 3.922324 7.170155 1.093772 7.900989 3.447988 8.023366 2.177219 4.696358 6.041555 4.421444 6.127349 5.034056 5.477137 2.506043 7.066082 5.017154 7.587004 0.000000 5.185512 2.923802 9.047592 4.780057 5.101995 3.457316 5.498043 6.607966 3.913384 6.837355 2.184104 5.201415 3.445138 7.749443 1.093727 6.339465 2.175609 7.514143 5.544916 4.613285 6.945420 7.027886 7.224635 5.009911 7.329004 2.486028 4.303611 4.344836 8.781083 0.000000 7.219326 7.959953 2.921694 4.764632 5.264454 5.099149 3.457804 5.593136 5.778154 3.918547 5.251267 2.184466 6.502038 3.446819 6.034334 1.093787 6.597928 2.176775 5.588238 4.910126 4.802338 6.296613 6.258010 6.047349 5.014898 5.157194 2.500950 7.232567 4.345906 6.482081 0.000000 0.2736462 0.1569726 0.1071472 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= 211 211 211 211 211 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 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= 48916 LenC2= 8827 LenP2D= 28417. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 6.82D-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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1511.59724330445 -1511.65880381744 -0.061560512992 -1511.84755139235 -0.188747574906 -1511.85892306340 -0.011371671048 -1511.91686567503 -0.057942611635 -1511.91737538282 -0.000509707783 -1511.91748208895 -0.000106706136 -1511.91749757762 -0.000015488667 -1511.91749872447 -0.000001146853 -1511.91749890158 -0.000000177112 -1511.91749891836 -0.000000016778 -1511.91749891900 -0.000000000643 -1511.91749891910 -0.000000000096 -1511.91749891912 -0.000000000016 -1511.91749892 14 1.498259251900e+03 -6.349996892396e+03 1.942152721970e+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. 8.28018583e-01 -2.63013315e-01 9.20441267e-02 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 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011543858 -0.012299900 0.000472849 -0.037566538 0.026501526 -0.002628860 0.037827035 0.025665212 -0.006245686 -0.004386566 -0.005398746 0.009862849 0.005483290 0.007607440 -0.005135456 0.003899468 -0.005166357 0.004384371 -0.003280266 -0.006342279 0.006026896 0.009884899 -0.009684876 -0.002696744 0.001917625 -0.000481343 0.001848497 -0.000003328 -0.001813298 0.003270089 0.002076590 0.000257096 -0.004811455 -0.003761983 -0.000115398 -0.005186268 0.000118197 0.002682545 0.007100310 0.004103555 -0.000899921 0.006438003 -0.000335045 -0.001172042 -0.007164050 -0.002501717 0.001916162 -0.007065420 0.018188688 -0.012690633 0.001270435 -0.017844221 -0.012499516 0.003513445 0.001259804 0.003103196 -0.011295201 0.000369500 -0.002200445 0.005879557 0.001747953 0.003571525 -0.001126688 -0.001646499 -0.001349055 -0.002572789 -0.002573175 0.000452839 0.004547482 0.002362569 -0.001066586 0.003383810 -0.001006174 -0.002536123 0.003039545 -0.000540480 -0.001806291 -0.002465532 -0.002169496 0.000938436 -0.001994385 -0.001665405 0.001719287 0.001824284 0.002512088 0.000658903 0.001407186 -0.002004888 0.000741523 -0.002010931 0.001078376 0.001707120 -0.001870144 0.037827035 0.008527575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1511.93129432144 -1511.93135967470 -0.000065353261 -1511.93135974314 -0.000000068439 -1511.93135988462 -0.000000141479 -1511.93135995336 -0.000000068738 -1511.93135995727 -0.000000003914 -1511.93135995744 -0.000000000169 -1511.93135995747 -0.000000000030 -1511.93135995746 0.000000000010 -1511.93135996 9 1.497342690482e+03 -6.297264050879e+03 1.916256783499e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711616 -100.705206 -9.980101 -9.976182 -9.972638 -9.944705 -9.941781 -9.935047 -9.934808 -9.934314 -9.932343 -9.931124 -9.927175 -9.927126 -9.925486 -9.924129 -9.908429 -9.190627 -9.184224 -7.016388 -7.009963 -7.002683 -7.002296 -6.996276 -6.995924 -0.825158 -0.816258 -0.794137 -0.768643 -0.759844 -0.718132 -0.704467 -0.697124 -0.681857 -0.674033 -0.627405 -0.584176 -0.572856 -0.555727 -0.551416 -0.527115 -0.480642 -0.474244 -0.445974 -0.434952 -0.430138 -0.423961 -0.416283 -0.408458 -0.401965 -0.397588 -0.392645 -0.371198 -0.363038 -0.359135 -0.355154 -0.347962 -0.338071 -0.333193 -0.323592 -0.315630 -0.309184 -0.297091 -0.289177 -0.277278 -0.271138 -0.253397 -0.249303 -0.245317 -0.239893 -0.233374 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1.054950 1.077283 1.095970 1.107552 1.130829 1.135913 1.178463 1.189355 1.233878 1.258481 1.271968 1.342775 1.391808 1.405751 1.465587 1.478083 5.866701 5.873010 5.897953 5.901955 5.904131 5.908387 7.024359 8.796897 8.804289 22.259496 22.343684 22.484414 22.527405 22.532111 22.551463 22.558271 22.616290 22.624685 22.641271 22.679846 22.689372 22.696359 22.755076 22.775618 217.696681 217.705268 137.016893 137.016895 15.956607 15.960117 15.956543 15.956290 15.955123 15.955065 15.954704 15.954666 15.954639 15.954266 15.954236 15.954903 15.954359 15.954545 15.955996 21.398088 21.398084 20.479069 20.479095 20.497519 20.497610 20.497511 20.497556 1.708817 1.836884 1.851737 2.205141 1.667575 1.479750 1.610284 1.606726 1.529687 1.802285 1.774816 1.366232 1.467244 1.551217 1.594983 1.313504 1.225187 1.205863 1.401716 1.380273 1.446964 1.449849 1.264319 1.184861 1.183246 1.300312 1.315491 1.253320 1.235295 1.398298 1.415694 1.329680 1.323221 1.404842 1.446669 1.360048 1.223041 1.739911 1.772301 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0.20941 -0.80527 0.11248 -0.16354 1.98451 -0.46129 0.44989 -0.86964 -1.76536 -0.52399 1.02239 0.64200 -0.93863 1.02986 0.38594 0.35878 0.12399 0.11243 0.54512 -1.43338 0.99907 0.73486 0.32605 -0.36857 -0.15492 0.13626 0.20809 0.02098 -0.34569 0.22167 -0.12963 -0.29378 0.95011 -1.88017 -0.52449 1.78639 0.39995 0.17960 0.08755 0.76716 -0.47454 -0.69827 0.00359 -0.29544 0.94711 0.78955 -1.91468 2.22823 -0.31155 -1.53334 -1.04627 -0.95442 0.88313 1.96405 -0.00082 0.00180 -0.09863 0.04169 0.01693 -0.00275 -0.17702 -0.24231 -0.01621 -0.06956 0.04041 0.03556 -0.01660 -0.07306 -0.13216 0.02857 -0.02021 -0.00096 0.01468 -0.02457 -0.00160 -0.03533 -0.06580 -0.05540 -0.05054 0.00072 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21400 0.76524 1.11137 1.20276 1.33561 0.33804 0.41867 0.53990 0.02968 0.02785 0.03696 0.74383 1.22402 0.97458 1.01041 1.08774 0.92788 1.78926 1.79512 1.80317 0.22855 0.22823 0.22730 0.74947 0.82275 0.92841 0.71462 0.83198 0.96929 0.74383 1.22402 0.97460 1.01040 1.08831 0.92780 1.78834 1.79640 1.80277 0.22850 0.22812 0.22739 0.73919 0.83909 0.92274 0.69063 0.85430 0.96356 1.17429 0.81389 0.71789 0.69101 0.86480 0.85703 0.91697 0.05085 0.04164 0.23973 1.17459 0.81398 0.72859 0.75460 0.76583 0.81320 0.92697 0.14064 0.12893 0.23483 1.17440 0.81392 0.75255 0.41864 0.84979 0.82333 0.90609 -0.06087 0.07043 -0.28618 1.17441 0.81392 0.75321 0.40711 0.86931 0.82354 0.88223 -0.07531 0.03882 -0.20647 1.17423 0.81428 0.72459 0.70212 0.86836 0.91253 0.93519 0.12572 0.18756 0.21427 1.17439 0.81402 0.75292 0.55770 0.86576 0.82531 0.92218 0.15438 0.15890 0.17877 1.17439 0.81403 0.75270 0.55771 0.88202 0.83241 0.89797 0.10130 0.21320 0.21068 1.17437 0.81400 0.75106 0.55707 0.86265 0.83721 0.91765 0.11676 0.16913 0.17202 1.17438 0.81399 0.75219 0.55695 0.90264 0.82056 0.89161 0.13590 0.14354 0.17166 1.17438 0.81407 0.75302 0.52782 0.86314 0.84192 0.91223 0.07858 0.18092 0.06929 1.17438 0.81408 0.75314 0.52607 0.90903 0.82119 0.88621 0.14499 0.10621 0.06988 1.17437 0.81406 0.75181 0.53466 0.87305 0.82670 0.91883 0.12747 0.11214 0.09851 1.17438 0.81407 0.75317 0.53061 0.87734 0.84106 0.89819 -0.00560 0.19761 0.13267 1.17451 0.81398 0.75053 0.65457 0.77750 0.80768 0.94579 0.05677 0.12732 0.00450 1.17451 0.81399 0.75070 0.65617 0.79064 0.81648 0.92323 0.01338 0.13419 0.04426 0.51248 0.23428 0.51544 0.20633 0.50641 0.25067 0.50835 0.24257 0.50824 0.25880 0.51515 0.24980 0.51523 0.24256 0.51717 0.24302 0.51528 0.23132 0.51154 0.23351 0.51126 0.23101 0.51173 0.23328 0.51115 0.23234 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 Cl Cl C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.020084 -0.056606 -0.049971 -0.368096 -0.482161 0.537903 0.519213 -0.658843 -0.404331 -0.436411 -0.371927 -0.363404 -0.215375 -0.205178 -0.231609 -0.213493 -0.113153 -0.117548 0.253244 0.278228 0.242919 0.249087 0.232962 0.235046 0.242208 0.239804 0.253395 0.254956 0.257725 0.254990 0.256509 0.00000 8.36945270e-01 -3.13016122e-01 6.89554394e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1273 -0.7956 0.1753 2.2780 -147.3056 -140.9011 -116.8077 -6.8764 3.7933 -0.1470 -12.3007 -5.8963 18.1971 -6.8764 3.7933 -0.1470 46.7762 39.7311 16.4059 35.3437 -26.6900 17.5654 9.5343 13.8905 4.0727 -7.9384 -7564.7352 -3370.9971 -592.6807 -87.5193 166.7965 -143.6760 -19.1574 70.5574 -20.5321 -1819.2572 -1208.9417 -629.3396 -1.3735 -12.8649 -47.5216 0 -1511.93136 5.261E-9 2.441E-5 -9.1453066,-4.3837587,13.5290653,-5.1124284,2.820221,-0.1093261 C01 [X(C15H13Br1Cl2)] 0.8369453 -0.3130161 0.0689554 @ 0.000013481 -0.000001207 -0.000008473 -0.000020444 0.000021389 0.000014727 0.000027341 0.000018618 -0.000005015 -0.000021554 0.000015927 0.000010738 -0.000026448 0.000029515 -0.000023463 0.000020601 -0.000042028 -0.000055084 -0.000004567 -0.000038624 0.000045340 0.000090691 -0.000065788 0.000002464 -0.000021150 0.000049850 0.000007374 0.000024121 0.000038356 -0.000024759 0.000004078 0.000015279 0.000015893 0.000025150 0.000026289 -0.000008132 0.000058532 -0.000051619 0.000014977 -0.000054729 -0.000031142 -0.000011026 0.000020505 0.000000319 0.000048310 -0.000047605 -0.000029700 0.000019343 -0.000008944 -0.000007410 -0.000018878 0.000005090 -0.000003814 -0.000001014 0.000006099 -0.000002390 -0.000003131 -0.000013619 0.000004532 0.000001972 -0.000020395 0.000006315 -0.000009798 -0.000021513 0.000011774 -0.000013758 -0.000018087 0.000011880 -0.000009650 0.000000377 -0.000000530 0.000009095 0.000009383 -0.000009418 0.000001990 -0.000015971 0.000012543 0.000000469 -0.000012911 0.000008361 -0.000007987 -0.000001263 0.000002566 0.000018588 0.000010816 -0.000004913 0.000002237 -0.000005780 0.000007799 -0.000003390 -0.000001285 0.000007274 -0.000009962 330.9704999999998 AuxInfo=1/0/N:8,9,11,10,12,13,15,14,16,5,6,7,17,18,4,1,2,3/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31BrClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s6;s7;s9;s10;s11;s12;s2s13s15;s3s14s16;s4;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000188471 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13BrCl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.9704999999998 0 1 AuxInfo=1/0/N:8,9,11,10,12,13,15,14,16,5,6,7,17,18,4,1,2,3/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31BrClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s6;s7;s9;s10;s11;s12;s2s13s15;s3s14s16;s4;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27744.inp" -scrdir="/scratch/" chk=000188471-Freq.chk nprocshared=4 mem=3GB #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 000188471 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000726 0.000117 0.047585 0.015657 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.928664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.7332194280 223 503 223 72 72 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 0 330.9704999999998 AuxInfo=1/0/N:8,9,11,10,12,13,15,14,16,5,6,7,17,18,4,1,2,3/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31BrClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s6;s7;s9;s10;s11;s12;s2s13s15;s3s14s16;s4;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.999155 0.000000 8.864911 10.100787 0.000000 2.956521 6.183776 6.189538 0.000000 2.062535 7.040799 6.840829 1.552209 0.000000 3.345429 4.650857 6.902305 1.535145 2.605992 0.000000 4.364395 6.833476 4.646313 1.543480 2.522529 2.531928 0.000000 2.911644 8.534854 6.657642 2.599624 1.531822 3.980279 3.013020 0.000000 4.339651 4.105807 7.282979 2.537516 3.857778 1.417733 3.282501 5.095644 0.000000 5.242207 7.887972 4.106777 2.567955 3.490465 3.683105 1.417128 3.455600 4.088237 0.000000 3.551555 4.108964 7.519322 2.598737 3.054864 1.417240 3.451221 4.560950 2.432841 4.785856 0.000000 5.147688 6.754783 4.106692 2.581576 3.235114 3.063067 1.418732 3.813419 3.907021 2.437585 3.478869 0.000000 5.278780 2.795832 8.187716 3.853318 5.041997 2.469088 4.529159 6.388837 1.411368 5.381479 2.826926 4.878751 0.000000 6.566491 8.752745 2.794400 3.877221 4.691838 4.861101 2.466751 4.492128 5.202774 1.413396 5.834348 2.828586 6.373513 0.000000 4.643795 2.795151 8.401601 3.892836 4.450293 2.465516 4.653578 5.966245 2.819716 5.933911 1.412771 4.539403 2.456888 6.904092 0.000000 6.486326 7.740953 2.794264 3.883602 4.498122 4.405262 2.464523 4.768492 5.062149 2.824804 4.809701 1.411701 5.954257 2.459382 5.739339 0.000000 5.386660 1.824634 8.689583 4.359402 5.257095 2.826225 5.072298 6.732675 2.423329 6.161531 2.427803 5.122772 1.407720 7.117059 1.406773 6.233534 0.000000 7.076512 8.670245 1.823326 4.366246 5.077890 5.129947 2.822988 5.034495 5.595253 2.425695 5.821157 2.427629 6.605619 1.407454 6.800444 1.408636 7.129624 0.000000 3.050824 6.597259 6.601834 1.107427 2.145618 2.149831 2.151802 2.806142 2.643997 2.602349 3.417067 3.453466 4.036080 4.012817 4.583603 4.613433 4.806679 4.811124 0.000000 2.541592 6.898461 6.866996 2.210510 1.103072 2.847518 2.881157 2.181706 4.244694 4.058922 2.792514 3.091651 5.251962 5.084668 4.153516 4.338740 5.191255 5.173692 3.081746 0.000000 3.924041 8.877523 5.686079 2.889370 2.174323 4.315451 2.698653 1.105751 5.412345 2.974556 4.902797 3.296125 6.716494 3.740032 6.308822 3.994987 7.074013 4.165992 3.233051 2.546301 0.000000 3.005395 9.168989 7.456911 3.545114 2.179448 4.780676 4.036082 1.102185 5.976281 4.525163 5.137190 4.659907 7.202259 5.474314 6.515199 5.579753 7.409886 5.918801 3.786227 2.505611 1.790363 0.000000 3.115458 8.876412 6.960835 2.846875 2.188284 4.286568 3.336363 1.104243 5.174067 3.423600 5.111712 4.417687 6.529295 4.534484 6.478935 5.325752 7.066499 5.353208 2.605055 3.103816 1.792038 1.787649 0.000000 4.704440 4.961238 7.112769 2.719310 4.163859 2.178708 3.300717 5.159033 1.096579 3.725158 3.429706 4.188115 2.165435 4.839603 3.916262 5.209609 3.414231 5.464576 2.424992 4.763219 5.441367 6.124500 5.024939 0.000000 5.118935 8.218247 4.962638 2.765372 3.662419 3.958079 2.180053 3.476195 4.198039 1.096401 5.215549 3.434600 5.552199 2.168283 6.363751 3.921176 6.482467 3.416712 2.341645 4.463591 3.225551 4.547670 3.096664 3.617163 0.000000 3.312641 4.951206 7.577640 2.842034 2.742988 2.189824 3.627534 4.190696 3.436038 5.023888 1.095160 3.487770 3.921458 6.023524 2.156169 4.802724 3.409887 5.908720 3.789178 2.129890 4.524382 4.582503 4.926280 4.350509 5.519965 0.000000 4.958913 6.141390 4.958575 2.792447 3.234863 2.858567 2.183748 4.110546 3.863906 3.435067 2.813558 1.095315 4.632293 3.923516 3.790740 2.164469 4.578613 3.416144 3.833251 2.777316 3.763908 4.808722 4.863812 4.415392 4.347510 2.681019 0.000000 6.169097 2.926582 8.688204 4.721967 5.996588 3.461113 5.308038 7.272486 2.184991 5.971147 3.920515 5.714961 1.093604 6.894564 3.445686 6.675855 2.177574 7.195159 4.732476 6.288413 7.589726 8.127409 7.304104 2.502935 6.048333 5.014934 5.569206 0.000000 7.343454 9.636114 2.924998 4.753679 5.552556 5.783887 3.459464 5.169776 5.994517 2.186503 6.843457 3.922324 7.170155 1.093772 7.900989 3.447988 8.023366 2.177219 4.696358 6.041555 4.421444 6.127349 5.034056 5.477137 2.506043 7.066083 5.017153 7.587004 0.000000 5.185513 2.923802 9.047593 4.780058 5.101996 3.457317 5.498044 6.607967 3.913386 6.837355 2.184105 5.201416 3.445138 7.749443 1.093728 6.339466 2.175610 7.514144 5.544916 4.613286 6.945420 7.027887 7.224635 5.009912 7.329005 2.486028 4.303612 4.344837 8.781084 0.000000 7.219326 7.959953 2.921693 4.764632 5.264454 5.099149 3.457804 5.593137 5.778154 3.918547 5.251267 2.184466 6.502037 3.446819 6.034334 1.093787 6.597929 2.176775 5.588238 4.910126 4.802337 6.296613 6.258010 6.047349 5.014897 5.157195 2.500949 7.232567 4.345905 6.482081 0.000000 C15H13BrCl2 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 0 330.9704999999998 AuxInfo=1/0/N:8,9,11,10,12,13,15,14,16,5,6,7,17,18,4,1,2,3/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31BrClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s6;s7;s6;s7;s9;s10;s11;s12;s2s13s15;s3s14s16;s4;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2736462 0.1569726 0.1071472 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= 48916 LenC2= 8827 LenP2D= 28417. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 6.82D-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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1511.64650834088 -1511.69798310024 -0.051474759361 -1511.86975152387 -0.171768423631 -1511.87197988076 -0.002228356887 -1511.93054605671 -0.058566175952 -1511.93131828274 -0.000772226034 -1511.93139361770 -0.000075334960 -1511.93141665361 -0.000023035911 -1511.93141773029 -0.000001076674 -1511.93141791375 -0.000000183465 -1511.93141794567 -0.000000031913 -1511.93141794609 -0.000000000428 -1511.93141794621 -0.000000000111 -1511.93141794624 -0.000000000033 -1511.93141795 14 1.497342137397e+03 -6.297263414857e+03 1.916256640085e+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= 402653184 MDV= 90569570 LenX= 90569570 LenY= 90519400 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= 402652647 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=317541812. 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= 1.13D-14 1.04D-09 XBig12= 4.35D+02 8.18D+00. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.13D-14 1.04D-09 XBig12= 6.56D+01 1.69D+00. 93 vectors produced by pass 2 Test12= 1.13D-14 1.04D-09 XBig12= 6.46D-01 1.31D-01. 93 vectors produced by pass 3 Test12= 1.13D-14 1.04D-09 XBig12= 7.34D-04 3.31D-03. 73 vectors produced by pass 4 Test12= 1.13D-14 1.04D-09 XBig12= 1.37D-07 3.89D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.04D-09 XBig12= 1.47D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.04D-09 XBig12= 3.04D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 459 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.171 -1.797 179.686 -8.102 9.542 149.027 431.038 -1.104 292.992 -26.831 30.160 321.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2356.500S 2017-10-25T15:17:41.000+02:00 -100.71162 -100.70520 -9.98010 -9.97619 -9.97264 -9.94472 -9.94179 -9.93505 -9.93482 -9.93431 -9.93237 -9.93112 -9.92718 -9.92713 -9.92548 -9.92413 -9.90843 -9.19063 -9.18422 -7.01640 -7.00996 -7.00269 -7.00230 -6.99627 -6.99592 -0.82517 -0.81626 -0.79414 -0.76865 -0.75985 -0.71813 -0.70446 -0.69712 -0.68186 -0.67403 -0.62740 -0.58418 -0.57286 -0.55573 -0.55141 -0.52712 -0.48065 -0.47425 -0.44597 -0.43495 -0.43014 -0.42396 -0.41628 -0.40846 -0.40196 -0.39759 -0.39265 -0.37120 -0.36304 -0.35913 -0.35515 -0.34796 -0.33807 -0.33319 -0.32359 -0.31563 -0.30919 -0.29710 -0.28917 -0.27728 -0.27113 -0.25340 -0.24930 -0.24533 -0.23990 -0.23338 -0.21889 -0.07571 -0.06582 -0.05635 -0.05367 -0.04441 -0.02324 -0.01746 0.02514 0.04243 0.05046 0.07013 0.07686 0.08210 0.08595 0.09699 0.10466 0.11001 0.12223 0.13222 0.13367 0.13857 0.14120 0.14718 0.15109 0.15633 0.16756 0.17318 0.17913 0.19229 0.19563 0.20917 0.21309 0.22926 0.23867 0.24822 0.25109 0.25995 0.28118 0.28468 0.28822 0.29480 0.30237 0.30758 0.31334 0.32425 0.32646 0.32816 0.33378 0.34054 0.34584 0.35942 0.36077 0.36330 0.37396 0.38020 0.38291 0.38892 0.39605 0.40340 0.40464 0.41003 0.41218 0.42219 0.43508 0.44225 0.45280 0.45588 0.45861 0.46815 0.47263 0.49852 0.50466 0.51106 0.51680 0.52329 0.54860 0.55742 0.57747 0.58846 0.59649 0.60526 0.61224 0.62128 0.62718 0.67074 0.67832 0.68570 0.68823 0.70492 0.71701 0.73218 0.73689 0.75177 0.77137 0.78566 0.82473 0.85995 0.88174 0.88948 0.91798 0.92590 0.94162 0.95665 0.96442 0.97007 1.00655 1.02754 1.03949 1.04892 1.05494 1.07726 1.09598 1.10755 1.13082 1.13590 1.17847 1.18935 1.23383 1.25847 1.27196 1.34276 1.39180 1.40576 1.46558 1.47808 5.86665 5.87298 5.89791 5.90193 5.90410 5.90838 7.02434 8.79686 8.80427 22.25949 22.34368 22.48441 22.52740 22.53211 22.55145 22.55827 22.61629 22.62469 22.64127 22.67983 22.68937 22.69635 22.75507 22.77562 217.69667 217.70527 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 Cl Cl C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.019939 -0.056589 -0.049958 -0.368782 -0.482221 0.537896 0.519436 -0.658717 -0.404247 -0.436225 -0.371764 -0.363734 -0.215342 -0.205032 -0.231665 -0.213486 -0.113212 -0.117584 0.253434 0.278281 0.242915 0.249065 0.232961 0.235011 0.242245 0.239737 0.253368 0.254942 0.257698 0.255005 0.256503 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 Br Cl Cl C C C C C C C C C C C C C C C -0.019939 -0.056589 -0.049958 -0.115348 -0.203940 0.537896 0.519436 0.066223 -0.169236 -0.193980 -0.132027 -0.110366 0.039600 0.052666 0.023340 0.043017 -0.113212 -0.117584 0.00000 -7.73553063e-01 4.43783711e-01 8.95492464e-02 2.62171062e+02 -1.79697218e+00 1.79686020e+02 -8.10154638e+00 9.54199682e+00 1.49027348e+02 -0.0019 0.0010 0.0020 2.1405 5.1218 8.3633 26.5544 35.4035 44.4465 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 26.4656 35.3941 44.4094 47.7652 50.5720 109.9601 121.9456 137.4469 158.0093 195.1565 234.2819 258.1354 282.4307 298.1074 312.6716 330.8580 351.9668 406.7667 408.0500 409.9774 411.4927 459.8575 499.1307 513.8658 574.6974 622.6498 626.6101 665.9982 679.3537 719.1113 728.9581 787.3612 821.2717 826.1741 830.3376 842.0793 851.0019 919.8833 949.2605 954.2729 964.0173 966.5229 998.6378 999.3634 1005.1907 1072.1821 1075.5206 1077.0147 1104.5428 1108.0816 1134.4379 1170.5066 1180.0416 1186.7962 1191.0860 1206.4636 1246.4892 1286.0704 1297.7446 1303.5728 1347.7570 1374.5050 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