Gaussian 09 GINC-KIMIK2031 CBGUSER 000271224 EM64L-G09RevD.01 16-Mar-2018 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 268.10809999999987 0 1 AuxInfo=1/0/N:15,14,11,9,13,10,8,12,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s10s12;s9;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27429.inp" -scrdir="/scratch/" chk=000271224.chk nprocshared=4 mem=7GB #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 000271224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 12 3 24 4 5 16 6 8 7 9 7 10 11 12 17 14 18 13 19 15 20 13 21 15 22 23 1.913 1.816 1.3509 1.5087 1.5089 1.1156 1.4315 1.3841 1.4303 1.3839 1.4701 1.3866 1.3866 1.4062 1.091 1.408 1.0888 1.4074 1.0882 1.407 1.0873 1.3924 1.0912 1.3946 1.0896 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 12 5 5 14 6 6 13 7 7 15 1 1 8 10 10 12 9 9 15 11 11 14 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 24 4 5 16 5 16 16 6 8 8 7 9 9 7 10 10 6 11 11 12 17 17 14 18 18 13 19 19 15 20 20 8 13 13 12 21 21 15 22 22 14 23 23 99.2986 110.3824 110.5537 107.3791 103.4151 112.5536 112.5825 109.9847 129.0661 120.9486 110.016 129.2466 120.7368 108.2761 120.6172 131.1064 108.3078 120.6091 131.0827 117.3355 121.3807 121.2819 118.324 121.2494 120.4251 118.71 121.1373 120.1526 118.369 121.1458 120.4851 118.4203 119.0205 122.5592 119.8292 119.4049 120.7659 121.0176 119.1485 119.8339 120.9431 119.2396 119.8172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 2 2 5 5 16 16 2 2 4 4 16 16 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 1 1 8 8 9 9 22 22 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 4 5 16 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 12 17 12 17 6 11 6 11 14 18 14 18 5 11 5 11 13 19 13 19 15 20 15 20 1 13 1 13 15 22 15 22 12 21 12 21 14 23 14 23 10 21 10 21 11 23 11 23 -58.1135 55.6924 178.8601 118.1045 -62.1652 -0.1676 179.5627 -121.9392 57.7911 -117.9679 62.3043 0.185 -179.5428 121.9372 -57.7906 0.0928 179.9053 -179.6631 0.1495 -179.835 0.6512 -0.1305 -179.6443 -0.1374 -179.9395 179.6174 -0.1848 179.9071 -0.5285 0.2047 179.7691 0.0276 179.8017 -179.7584 0.0158 -0.0688 -179.9648 179.695 -0.201 0.0527 179.955 -179.6981 0.2042 179.9954 0.0392 -0.4903 179.5535 -0.1014 179.8849 -179.6695 0.3169 -0.0219 -179.972 179.8751 -0.075 0.0509 179.9996 -179.8521 0.0966 -179.918 0.0314 0.0379 179.9873 -0.0274 -179.9759 179.9863 0.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 144 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 24 24 24 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= 6216 NPrTT= 30954 LenC2= 5836 LenP2D= 19901. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 3.45D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00502 0.00879 0.01344 0.01534 0.01575 0.01709 0.01827 0.02040 0.02058 0.02082 0.02085 0.02097 0.02100 0.02141 0.02144 0.02173 0.02178 0.02197 0.02269 0.05834 0.06197 0.07094 0.13966 0.14363 0.15909 0.15998 0.16000 0.16000 0.16001 0.16005 0.16204 0.17932 0.20352 0.22009 0.22333 0.22576 0.22657 0.23619 0.24240 0.24657 0.24857 0.25006 0.25404 0.29192 0.30765 0.32046 0.34676 0.34699 0.34809 0.34867 0.34917 0.34962 0.35019 0.35133 0.36242 0.38033 0.41616 0.41748 0.43539 0.43817 0.45218 0.45775 0.46828 0.46936 0.47895 0.48763 RFO step: Lambda=-2.09355915D-08. 1 2 0.00032914 0.00000008 0.00000115 0.00000115 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 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 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 3.71424 3.61959 2.61813 2.87821 2.87810 2.08955 2.69728 2.65398 2.69858 2.65396 2.79098 2.66669 2.66748 2.67031 2.06650 2.67893 2.06977 2.67395 2.06959 2.67379 2.07061 2.67121 2.06657 2.67912 2.07025 2.07052 1.66824 1.99412 1.99869 1.76843 1.79966 1.95352 1.95631 1.91763 2.24738 2.11809 1.91760 2.25579 2.10968 1.89513 2.09569 2.29237 1.89433 2.10093 2.28792 2.05102 2.11471 2.11730 2.07167 2.10425 2.10715 2.08153 2.11645 2.08521 2.07195 2.11258 2.09866 2.07431 2.07399 2.13488 2.08515 2.10228 2.09575 2.10463 2.09092 2.08763 2.10750 2.08947 2.08621 -1.04457 1.02573 3.13500 2.20607 -0.94965 0.02599 -3.12973 -2.07998 1.04748 -2.20336 0.95482 -0.02626 3.13191 2.07781 -1.04720 -0.01679 3.12394 3.13771 -0.00474 -3.12110 0.03895 0.00492 -3.11821 0.01748 -3.12247 -3.13908 0.00417 3.11925 -0.03875 -0.00418 3.12101 -0.00043 3.13928 -3.14103 -0.00133 0.00137 -3.13901 -3.14131 0.00149 -0.00122 3.13907 -3.14074 -0.00045 -3.13958 -0.00193 -0.01647 3.12117 0.00136 3.13941 -3.12379 0.01426 0.00156 3.14000 -3.14122 -0.00278 -0.00157 -3.14044 3.14131 0.00244 3.13635 -0.00210 -0.00129 -3.13974 0.00152 3.14040 -3.13653 0.00234 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00018 -0.00012 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00015 0.00002 -0.00008 -0.00009 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00016 0.00018 0.00016 -0.00043 -0.00026 -0.00043 -0.00026 -0.00029 -0.00012 0.00043 0.00024 0.00043 0.00025 0.00030 0.00012 0.00028 0.00025 0.00012 0.00010 -0.00029 -0.00014 -0.00010 0.00005 -0.00029 -0.00026 -0.00012 -0.00009 0.00032 0.00015 0.00011 -0.00006 0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00007 0.00000 0.00004 -0.00004 0.00008 0.00001 0.00012 0.00005 -0.00003 -0.00010 -0.00009 -0.00011 0.00008 0.00006 -0.00002 0.00003 -0.00008 -0.00003 -0.00001 -0.00005 0.00006 0.00002 -0.00006 -0.00010 0.00000 -0.00004 0.00004 0.00008 0.00006 0.00010 -0.00012 0.00006 0.00008 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00008 0.00007 -0.00003 0.00005 -0.00004 0.00002 0.00002 0.00004 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00008 -0.00005 0.00003 0.00001 0.00004 0.00005 0.00000 0.00006 -0.00006 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00012 0.00007 0.00003 -0.00006 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00004 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00012 0.00003 0.00009 -0.00019 -0.00012 -0.00008 -0.00001 -0.00017 -0.00011 0.00022 0.00017 0.00010 0.00004 0.00019 0.00013 0.00003 0.00002 -0.00003 -0.00004 -0.00008 -0.00008 -0.00001 -0.00001 -0.00009 -0.00003 -0.00003 0.00002 0.00019 0.00006 0.00012 0.00000 0.00004 -0.00003 0.00005 -0.00002 0.00009 -0.00007 0.00008 -0.00008 -0.00007 0.00003 0.00000 0.00010 0.00015 0.00001 0.00015 0.00000 -0.00022 -0.00014 -0.00009 -0.00001 -0.00009 -0.00021 0.00006 -0.00006 -0.00003 0.00021 -0.00013 0.00011 -0.00010 0.00002 0.00004 0.00017 0.00017 -0.00006 0.00010 -0.00014 -0.00011 -0.00011 -0.00004 -0.00002 -0.00002 -0.00005 0.00005 -0.00001 0.00007 0.00000 0.00002 -0.00002 -0.00005 -0.00005 0.00005 -0.00002 0.00003 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00008 -0.00006 0.00018 0.00003 -0.00004 -0.00004 -0.00001 0.00008 -0.00008 0.00000 0.00006 -0.00006 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00008 -0.00015 0.00007 0.00004 -0.00007 0.00003 0.00000 -0.00006 0.00006 0.00001 -0.00003 0.00003 0.00006 -0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00027 0.00021 0.00025 -0.00061 -0.00038 -0.00051 -0.00027 -0.00046 -0.00023 0.00065 0.00041 0.00054 0.00029 0.00049 0.00024 0.00031 0.00027 0.00009 0.00006 -0.00037 -0.00022 -0.00011 0.00004 -0.00038 -0.00029 -0.00016 -0.00007 0.00050 0.00021 0.00024 -0.00006 0.00004 -0.00006 0.00008 -0.00002 0.00005 -0.00004 0.00001 -0.00008 -0.00003 -0.00001 0.00008 0.00010 0.00027 0.00006 0.00011 -0.00010 -0.00031 -0.00025 -0.00001 0.00004 -0.00010 -0.00018 -0.00001 -0.00009 -0.00004 0.00015 -0.00006 0.00013 -0.00016 -0.00008 0.00005 0.00012 0.00021 0.00002 0.00016 -0.00003 3.71412 3.61948 2.61808 2.87819 2.87808 2.08950 2.69733 2.65397 2.69865 2.65396 2.79100 2.66667 2.66743 2.67026 2.06654 2.67891 2.06979 2.67393 2.06960 2.67382 2.07062 2.67121 2.06659 2.67910 2.07026 2.07052 1.66820 1.99404 1.99863 1.76861 1.79970 1.95348 1.95627 1.91763 2.24746 2.11801 1.91760 2.25585 2.10962 1.89513 2.09570 2.29235 1.89432 2.10096 2.28791 2.05111 2.11456 2.11737 2.07171 2.10418 2.10718 2.08153 2.11639 2.08526 2.07195 2.11255 2.09868 2.07438 2.07396 2.13484 2.08516 2.10230 2.09572 2.10464 2.09094 2.08760 2.10749 2.08951 2.08618 -1.04430 1.02594 3.13525 2.20546 -0.95003 0.02548 -3.13001 -2.08044 1.04725 -2.20270 0.95523 -0.02572 3.13221 2.07830 -1.04696 -0.01648 3.12422 3.13780 -0.00469 -3.12148 0.03873 0.00481 -3.11816 0.01710 -3.12275 -3.13923 0.00410 3.11975 -0.03854 -0.00394 3.12095 -0.00038 3.13922 -3.14095 -0.00134 0.00142 -3.13905 -3.14130 0.00141 -0.00126 3.13906 -3.14066 -0.00035 -3.13931 -0.00187 -0.01636 3.12107 0.00106 3.13916 -3.12380 0.01430 0.00145 3.13981 -3.14124 -0.00288 -0.00161 -3.14029 3.14125 0.00257 3.13619 -0.00218 -0.00124 -3.13962 0.00174 3.14042 -3.13638 0.00231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.002029 0.000329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.345358e-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 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 12 3 24 4 5 16 6 8 7 9 7 10 11 12 17 14 18 13 19 15 20 13 21 15 22 23 1.9655 1.9154 1.3855 1.5231 1.523 1.1057 1.4273 1.4044 1.428 1.4044 1.4769 1.4112 1.4116 1.4131 1.0935 1.4176 1.0953 1.415 1.0952 1.4149 1.0957 1.4135 1.0936 1.4177 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 12 5 5 14 6 6 13 7 7 15 1 1 8 10 10 12 9 9 15 11 11 14 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 24 4 5 16 5 16 16 6 8 8 7 9 9 7 10 10 6 11 11 12 17 17 14 18 18 13 19 19 15 20 20 8 13 13 12 21 21 15 22 22 14 23 23 95.5834 114.2546 114.5167 101.3235 103.1132 111.9285 112.088 109.8723 128.7652 121.3576 109.8703 129.2473 120.8757 108.5827 120.074 131.3433 108.5374 120.3745 131.0881 117.515 121.1641 121.3123 118.6979 120.5647 120.7306 119.2628 121.2636 119.4735 118.7138 121.042 120.2442 118.8494 118.8307 122.3196 119.4704 120.4519 120.0775 120.5865 119.8008 119.6124 120.7511 119.7177 119.531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 2 2 5 5 16 16 2 2 4 4 16 16 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 1 1 8 8 9 9 22 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 4 5 16 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 12 17 12 17 6 11 6 11 14 18 14 18 5 11 5 11 13 19 13 19 15 20 15 20 1 13 1 13 15 22 15 22 12 21 12 21 14 23 14 23 10 21 10 21 11 23 11 -59.8496 58.77 179.6222 126.3985 -54.4112 1.4893 -179.3204 -119.174 60.0163 -126.243 54.7069 -1.5045 179.4454 119.0498 -60.0003 -0.962 178.9888 179.7773 -0.2719 -178.8261 2.2317 0.2821 -178.6601 1.0014 -178.9042 -179.8558 0.2387 178.7199 -2.2202 -0.2392 178.8207 -0.0245 179.8674 -179.9678 -0.0759 0.0784 -179.8523 -179.9837 0.0856 -0.07 179.8553 -179.9512 -0.0258 -179.8845 -0.1108 -0.9439 178.8298 0.0781 179.8751 -178.9802 0.8168 0.0892 179.9085 -179.9789 -0.1595 -0.0901 -179.934 179.9839 0.1401 179.6998 -0.1203 -0.074 -179.894 0.0873 179.9315 -179.7101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.10809999999987 AuxInfo=1/0/N:15,14,11,9,13,10,8,12,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s10s12;s9;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.002117 0.000000 5.475425 1.816042 0.000000 4.146785 2.735426 1.508670 0.000000 6.508356 2.738381 1.508862 2.368334 0.000000 4.679085 3.712784 2.408659 1.431537 2.351177 0.000000 6.124835 3.713434 2.408278 2.351700 1.430302 1.470120 0.000000 2.863179 3.380140 2.612247 1.384109 3.731203 2.450103 3.668053 0.000000 7.878131 3.388006 2.614212 3.731605 1.383928 3.666100 2.446299 5.070179 0.000000 4.183047 4.897058 3.722623 2.448201 3.713143 1.386562 2.600798 2.849527 4.978558 0.000000 7.244611 4.898255 3.722208 3.713689 2.447014 2.600543 1.386551 4.981073 2.843629 3.292895 0.000000 1.913033 4.642385 3.839688 2.383428 4.686783 2.766123 4.214399 1.406214 6.069262 2.422673 5.339821 0.000000 2.860620 5.278904 4.283711 2.791734 4.700992 2.403797 3.829027 2.454368 6.052542 1.407411 4.677278 1.392449 0.000000 8.775673 4.655423 3.851982 4.702476 2.397261 4.231272 2.783019 6.084837 1.408028 5.356911 2.437725 6.893380 6.611745 0.000000 8.503957 5.273769 4.275985 4.695851 2.783379 3.825170 2.399195 6.048907 2.439506 4.675642 1.407013 6.590941 6.039988 1.394603 0.000000 5.746071 2.398509 1.115596 2.193562 2.194088 3.197259 3.197060 2.987585 2.990782 4.440764 4.440671 4.281473 4.876844 4.292139 4.869327 0.000000 2.979190 3.310387 2.912933 2.163034 4.283164 3.448111 4.513323 1.091009 5.519129 3.940482 5.875739 2.181971 3.441657 6.680350 6.828123 3.027198 0.000000 8.377185 3.319479 2.913072 4.281886 2.159635 4.509577 3.442029 5.517178 1.088776 5.871612 3.932354 6.665105 6.831255 2.172708 3.424314 3.028740 5.771426 0.000000 5.029063 5.754140 4.568167 3.442930 4.251192 2.160363 2.921131 3.937708 5.365783 1.088201 3.137035 3.409194 2.168777 5.466370 4.537657 5.307245 5.028643 6.354866 0.000000 7.295290 5.754070 4.567113 4.251391 3.440883 2.920402 2.159672 5.369029 3.930882 3.136967 1.087280 5.449643 4.537364 3.421902 2.171188 5.306457 6.359814 5.019583 2.629174 0.000000 2.971097 6.329379 5.373690 3.882906 5.729346 3.391601 4.746025 3.440448 7.057611 2.163252 5.418981 2.164300 1.091222 7.516219 6.816907 5.952437 4.339337 7.875930 2.489805 5.090072 0.000000 9.836045 5.390525 4.759388 5.732845 3.382924 5.319162 3.872576 7.108225 2.159701 6.441291 3.421586 7.963808 7.701341 1.089602 2.155011 5.091674 7.643483 2.490154 6.513127 4.316995 8.602222 0.000000 9.402283 6.322148 5.364255 5.723102 3.872732 4.741129 3.385429 7.053445 3.422879 5.416913 2.159622 7.494922 6.815758 2.154679 1.089416 5.943085 7.872056 4.318457 5.090085 2.490783 7.495642 2.478361 0.000000 6.031588 1.350870 2.432210 2.887523 2.867833 3.457181 3.446379 3.600210 3.567919 4.489741 4.471061 4.586275 4.971907 4.559660 4.934867 3.369577 3.811552 3.776889 5.219113 5.205414 5.946932 5.343727 5.906632 0.000000 0.9776756 0.2036470 0.1725977 -9.92285 -9.92233 -9.92125 -9.92098 -9.92049 -9.91309 -9.91262 -9.91213 -9.91175 -7.68858 -5.71204 -5.70656 -5.69664 -0.83715 -0.80228 -0.77009 -0.75114 -0.71288 -0.69574 -0.68583 -0.65462 -0.61795 -0.58413 -0.54680 -0.53686 -0.53165 -0.48274 -0.45413 -0.44804 -0.42404 -0.41009 -0.40794 -0.40421 -0.39460 -0.38443 -0.38051 -0.35617 -0.34340 -0.33804 -0.33094 -0.31331 -0.31145 -0.29502 -0.28796 -0.25720 -0.25045 -0.24827 -0.23474 -0.21047 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191.61107 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08412 -9.96289 -9.95409 -9.92790 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21283 0.78972 0.95425 1.36224 1.35600 0.17578 0.52212 0.55034 0.01135 0.02832 0.02066 0.74100 1.22742 0.97655 1.00951 1.06926 0.86864 1.81278 1.79635 1.78891 0.20914 0.21153 0.21216 0.87922 0.67219 0.58477 1.02381 0.56377 0.32221 1.17424 0.81397 0.69849 0.88995 0.89315 0.87881 0.88927 0.18367 0.11544 0.28964 1.17436 0.81368 0.75523 0.36490 0.92289 0.89646 0.77882 -0.10434 -0.12240 0.18669 1.17436 0.81370 0.75420 0.36168 0.92509 0.89359 0.78238 -0.09716 -0.12444 0.18391 1.17432 0.81371 0.75473 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-4.6181 -1.6276 3.4079 -1.7803 0.5153 -0.3656 -4.6181 -195.6465 109.7817 11.8613 -41.6479 29.8825 6.7815 -42.0065 10.4674 10.0902 0.7568 -4577.0058 -1439.4288 -220.6389 -9.4153 -29.5687 -2.6581 -94.8785 -15.8053 -30.4649 -966.6706 -881.9846 -264.5677 -43.5633 -8.5060 6.4197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.10809999999987 AuxInfo=1/0/N:15,14,11,9,13,10,8,12,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s10s12;s9;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.156955 0.000000 5.562519 1.915403 0.000000 4.226755 2.895751 1.523083 0.000000 6.606490 2.899899 1.523026 2.385782 0.000000 4.765622 3.930166 2.415581 1.427337 2.358310 0.000000 6.218624 3.932704 2.416062 2.358425 1.428028 1.476925 0.000000 2.922349 3.492054 2.640238 1.404427 3.768173 2.469007 3.696840 0.000000 7.996451 3.508643 2.645467 3.769802 1.404415 3.693915 2.463746 5.127417 0.000000 4.251224 5.142991 3.751689 2.459132 3.744555 1.411152 2.631753 2.865413 5.029788 0.000000 7.357635 5.150350 3.754392 3.744024 2.463806 2.629480 1.411572 5.032323 2.862534 3.336803 0.000000 1.965490 4.802036 3.875871 2.408906 4.732006 2.800211 4.255699 1.413068 6.134939 2.443019 5.400983 0.000000 2.922460 5.503689 4.325347 2.818087 4.745269 2.438371 3.868791 2.476021 6.116665 1.414991 4.730016 1.413542 0.000000 8.906918 4.826291 3.894188 4.751004 2.427782 4.273825 2.818043 6.153436 1.417631 5.421143 2.462366 6.971922 6.686745 0.000000 8.627875 5.506338 4.320303 4.738977 2.813439 3.862324 2.431787 6.112443 2.462717 4.728284 1.414907 6.662409 6.102493 1.417729 0.000000 5.823722 2.392311 1.105744 2.190967 2.192900 3.171541 3.172776 3.009145 3.018649 4.433630 4.437682 4.299739 4.889311 4.318984 4.886392 0.000000 3.033760 3.325399 2.935086 2.181232 4.316055 3.464451 4.537840 1.093543 5.571653 3.958820 5.924301 2.190602 3.467456 6.743787 6.889076 3.066186 0.000000 8.486045 3.339434 2.934764 4.314179 2.176328 4.533051 3.458568 5.566266 1.095273 5.919876 3.957706 6.723000 6.891420 2.190013 3.457844 3.069976 5.814935 0.000000 5.096046 6.026923 4.604695 3.460720 4.288470 2.189725 2.960178 3.960527 5.421903 1.095182 3.184269 3.433494 2.174067 5.535574 4.592480 5.303504 5.053904 6.410389 0.000000 7.405077 6.029474 4.603390 4.282081 3.463422 2.952412 2.188213 5.419362 3.958230 3.178096 1.095717 5.509379 4.585445 3.454323 2.182734 5.303271 6.408945 5.053395 2.673195 0.000000 3.011008 6.560208 5.418167 3.911493 5.779692 3.434504 4.795977 3.458942 7.128326 2.183258 5.483053 2.177948 1.093580 7.600311 6.889362 5.965654 4.361067 7.941912 2.508111 5.151623 0.000000 9.974438 5.542204 4.811011 5.789653 3.422656 5.367836 3.913499 7.184960 2.180263 6.510946 3.449326 8.049253 7.782243 1.095527 2.178316 5.135374 7.715943 2.521832 6.587019 4.351406 8.691846 0.000000 9.533010 6.566173 5.414921 5.772854 3.909030 4.787203 3.426935 7.123679 3.450038 5.477492 2.177038 7.573775 6.884816 2.177555 1.095673 5.964981 7.939649 4.356913 5.153324 2.509967 7.576218 2.499114 0.000000 6.162108 1.385453 2.470754 3.011054 3.005715 3.693340 3.691279 3.669701 3.666794 4.767666 4.766730 4.731204 5.210027 4.738606 5.199811 3.347759 3.767190 3.760386 5.539760 5.536767 6.199324 5.498455 6.191065 0.000000 0.9046192 0.1984980 0.1657731 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6216 NPrTT= 30954 LenC2= 5824 LenP2D= 19750. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 3.71D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -911.265271516249 -911.328904871148 -0.063633354899 -911.444885153223 -0.115980282075 -911.445532689009 -0.000647535786 -911.453794415307 -0.008261726298 -911.454275031558 -0.000480616251 -911.454293659573 -0.000018628015 -911.454296610888 -0.000002951316 -911.454296685375 -0.000000074486 -911.454296716996 -0.000000031621 -911.454296721179 -0.000000004183 -911.454296721298 -0.000000000119 -911.454296721330 -0.000000000032 -911.454296721299 0.000000000031 -911.454296721 14 8.995571983375e+02 -4.062326707664e+03 1.286437037737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.93134721e-01 6.41639104e-01 7.37446687e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019069342 -0.003173231 0.000530253 0.001248351 -0.049331092 -0.007146360 -0.000083147 0.014043671 0.014237948 -0.007809100 0.014547839 0.004671224 0.008197089 0.012660270 0.004775690 -0.010527656 -0.014557981 0.003223558 0.010334494 -0.013916868 0.002986622 0.006124560 -0.006335734 0.001887586 -0.007112899 -0.005645544 0.001806098 0.005080173 0.008830960 -0.002182967 -0.005871326 0.009710277 -0.002253028 -0.001285574 -0.006335511 0.001223921 0.000320221 0.015653768 -0.002870270 -0.010633052 -0.009216665 0.001921420 -0.001845491 0.013859753 -0.002552514 0.000024624 -0.000602604 -0.008623043 0.000996356 -0.001597646 -0.000182963 -0.000879524 -0.004275753 0.000342962 -0.000483991 0.004631832 -0.000858999 0.001056588 0.005530757 -0.001059853 0.002377699 0.000306605 -0.000133321 -0.004249531 -0.000242170 0.000122559 -0.003414595 0.002700985 -0.000520821 -0.000633612 0.012754084 -0.009345703 0.049331092 0.009131292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -911.464837071966 -911.464855856464 -0.000018784498 -911.464856121281 -0.000000264818 -911.464856159146 -0.000000037865 -911.464856225142 -0.000000065996 -911.464856230415 -0.000000005273 -911.464856230656 -0.000000000241 -911.464856230727 -0.000000000071 -911.464856230720 0.000000000006 -911.464856231 9 8.988472910327e+02 -4.027821287810e+03 1.269590281591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.090116 -9.969292 -9.959970 -9.933083 -9.930045 -9.928463 -9.927351 -9.926747 -9.926381 -9.926178 -9.918824 -9.918188 -9.917384 -9.917089 -7.691825 -5.715226 -5.710670 -5.700149 -0.830347 -0.794206 -0.761665 -0.740226 -0.709418 -0.691675 -0.679943 -0.654164 -0.617705 -0.582677 -0.544842 -0.535349 -0.530205 -0.480356 -0.452002 -0.445200 -0.422435 -0.408594 -0.403513 -0.398936 -0.389543 -0.382577 -0.378997 -0.349750 -0.343029 -0.333541 -0.330730 -0.315942 -0.312466 -0.297498 -0.288796 -0.257112 -0.249012 -0.246901 -0.234600 -0.212907 -0.202897 -0.080825 -0.071652 -0.049508 -0.043816 -0.015766 -0.004779 0.022172 0.043237 0.050251 0.056977 0.074218 0.083072 0.097074 0.117989 0.120284 0.122136 0.125380 0.141519 0.146738 0.164465 0.168875 0.173947 0.178757 0.204822 0.210861 0.214733 0.228419 0.246914 0.257210 0.261551 0.273989 0.281872 0.284558 0.302669 0.306372 0.319755 0.323498 0.328001 0.335124 0.336356 0.343703 0.355769 0.363428 0.368513 0.372370 0.375728 0.380119 0.389151 0.392777 0.400451 0.406420 0.419479 0.421295 0.435103 0.439738 0.443151 0.449276 0.459117 0.477354 0.480842 0.497280 0.502651 0.511879 0.527441 0.533101 0.541280 0.558341 0.587835 0.591264 0.597944 0.615138 0.624520 0.638090 0.655335 0.678627 0.716799 0.746701 0.758393 0.787405 0.796810 0.818511 0.847306 0.891295 0.911276 0.928035 0.944570 0.954609 0.989521 0.991135 0.999079 1.010174 1.011966 1.128625 1.147403 1.164525 1.186198 1.189795 1.229928 1.268180 1.339359 1.351004 1.412660 1.453993 5.139932 5.146726 5.158421 7.324743 7.611556 22.258972 22.428368 22.501495 22.559340 22.575715 22.604290 22.631296 22.659914 22.698161 22.705187 22.720017 22.775017 22.798580 191.574441 121.096201 15.957392 15.957135 15.952630 15.952257 15.955081 15.953496 15.952265 15.954762 15.952761 15.954666 15.956082 15.955058 15.955672 18.391564 17.451975 17.458611 17.473548 1.450228 1.331960 1.246163 1.319025 1.471932 1.673962 1.891139 1.629972 1.766516 1.529750 1.554133 1.425466 1.422272 1.100794 1.282265 1.250018 1.319302 1.322790 1.250842 1.237250 1.317198 1.384124 1.313384 1.213496 1.233520 1.078370 1.339277 1.513632 1.472011 1.596823 1.003196 0.759503 0.966037 1.190857 1.255472 1.620895 1.408914 1.561412 1.409554 1.441517 1.480210 1.506864 1.590889 1.768104 0.305195 0.398467 0.351933 1.387115 1.239334 1.202548 1.219511 1.628131 1.276050 1.313870 1.147516 1.319742 1.397650 1.406571 1.444947 1.485993 1.053736 1.177016 1.054451 1.279808 1.536677 1.273730 1.321412 1.316784 1.638590 1.322929 1.303849 1.655101 1.468035 1.381298 1.359671 1.588332 1.795640 1.535959 1.756038 1.613852 1.806917 1.575713 1.701186 2.070106 2.091506 1.574258 1.766231 2.073076 1.908236 1.935890 2.001168 2.235812 1.584805 1.543155 1.639320 1.670520 1.764659 2.130951 2.058027 1.648658 2.124644 2.432402 1.817086 2.247724 2.653643 2.433292 2.799320 1.877559 2.592530 3.334327 2.404112 2.489148 2.666853 2.317345 2.274909 2.651363 2.414005 2.386533 2.310591 2.562172 2.899311 2.833086 2.821431 2.923046 2.957390 2.918803 3.096011 3.040897 2.954174 2.573127 2.656333 2.939067 2.779427 2.879748 2.991037 2.698044 2.838808 3.131870 2.928669 2.881681 13.835076 13.886743 13.882295 27.500935 5.566773 57.407075 57.404709 57.408666 57.405672 57.400536 57.408836 57.414627 57.398394 57.387013 57.401724 57.395449 57.385440 57.381335 495.112788 8.988472910327D+02 PT1115.100S 2018-03-16T05:00:07.000+01:00 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 Br S C C C C C C C C C C C C C H H H H H H H H H 0.016387 0.030782 -0.826631 0.333710 0.332682 0.189591 0.167798 -0.346087 -0.404948 -0.396398 -0.402795 -0.232839 -0.187405 -0.233271 -0.237131 0.322704 0.277273 0.262467 0.252562 0.247006 0.251332 0.232962 0.232811 0.117436 0.00000 -9.92846 -9.92735 -9.92675 -9.92638 -9.92618 -9.91882 -9.91819 -9.91738 -9.91709 -7.69182 -5.71523 -5.71067 -5.70015 -0.83035 -0.79421 -0.76167 -0.74023 -0.70942 -0.69167 -0.67994 -0.65416 -0.61770 -0.58268 -0.54484 -0.53535 -0.53020 -0.48036 -0.45200 -0.44520 -0.42244 -0.40859 -0.40351 -0.39894 -0.38954 -0.38258 -0.37900 -0.34975 -0.34303 -0.33354 -0.33073 -0.31594 -0.31247 -0.29750 -0.28880 -0.25711 -0.24901 -0.24690 -0.23460 -0.21291 -0.20290 -0.08082 -0.07165 -0.04951 -0.04382 -0.01577 -0.00478 0.02217 0.04324 0.05025 0.05698 0.07422 0.08307 0.09707 0.11799 0.12028 0.12214 0.12538 0.14152 0.14674 0.16447 0.16888 0.17395 0.17876 0.20482 0.21086 0.21473 0.22842 0.24691 0.25721 0.26155 0.27399 0.28187 0.28456 0.30267 0.30637 0.31976 0.32350 0.32800 0.33512 0.33636 0.34370 0.35577 0.36343 0.36851 0.37237 0.37573 0.38012 0.38915 0.39278 0.40045 0.40642 0.41948 0.42129 0.43510 0.43974 0.44315 0.44928 0.45912 0.47735 0.48084 0.49728 0.50265 0.51188 0.52744 0.53310 0.54128 0.55834 0.58783 0.59126 0.59794 0.61514 0.62452 0.63809 0.65534 0.67863 0.71680 0.74670 0.75839 0.78741 0.79681 0.81851 0.84731 0.89129 0.91128 0.92803 0.94457 0.95461 0.98952 0.99113 0.99908 1.01017 1.01197 1.12862 1.14740 1.16453 1.18620 1.18979 1.22993 1.26818 1.33936 1.35100 1.41266 1.45399 5.13993 5.14673 5.15842 7.32474 7.61156 22.25897 22.42837 22.50149 22.55934 22.57571 22.60429 22.63130 22.65991 22.69816 22.70519 22.72002 22.77502 22.79858 191.57444 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09012 -9.96929 -9.95997 -9.93308 -9.93004 -9.92846 -9.92735 -9.92675 -9.92638 -9.92618 -9.91882 -9.91819 -9.91738 -9.91709 -7.69182 -5.71523 -5.71067 -5.70015 -0.83035 -0.79421 -0.76167 -0.74023 -0.70942 -0.69167 -0.67994 -0.65416 -0.61770 -0.58268 -0.54484 -0.53535 -0.53020 -0.48036 -0.45200 -0.44520 -0.42244 -0.40859 -0.40351 -0.39894 -0.38954 -0.38258 -0.37900 -0.34975 -0.34303 -0.33354 -0.33073 -0.31594 -0.31247 -0.29750 -0.28880 -0.25711 -0.24901 -0.24690 -0.23460 -0.21291 -0.20290 -0.08082 -0.07165 -0.04951 -0.04382 -0.01577 -0.00478 0.02217 0.04324 0.05025 0.05698 0.07422 0.08307 0.09707 0.11799 0.12028 0.12214 0.12538 0.14152 0.14674 0.16447 0.16888 0.17395 0.17876 0.20482 0.21086 0.21473 0.22842 0.24691 0.25721 0.26155 0.27399 0.28187 0.28456 0.30267 0.30637 0.31976 0.32350 0.32800 0.33512 0.33636 0.34370 0.35577 0.36343 0.36851 0.37237 0.37573 0.38012 0.38915 0.39278 0.40045 0.40642 0.41948 0.42129 0.43510 0.43974 0.44315 0.44928 0.45912 0.47735 0.48084 0.49728 0.50265 0.51188 0.52744 0.53310 0.54128 0.55834 0.58783 0.59126 0.59794 0.61514 0.62452 0.63809 0.65534 0.67863 0.71680 0.74670 0.75839 0.78741 0.79681 0.81851 0.84731 0.89129 0.91128 0.92803 0.94457 0.95461 0.98952 0.99113 0.99908 1.01017 1.01197 1.12862 1.14740 1.16453 1.18620 1.18979 1.22993 1.26818 1.33936 1.35100 1.41266 1.45399 5.13993 5.14673 5.15842 7.32474 7.61156 22.25897 22.42837 22.50149 22.55934 22.57571 22.60429 22.63130 22.65991 22.69816 22.70519 22.72002 22.77502 22.79858 191.57444 -0.00002 0.00028 -0.00008 -0.00020 -0.00016 -0.00011 -0.00005 -0.00011 -0.00013 -0.00009 -0.00009 -0.00010 -0.00012 0.00000 -0.00014 -0.00004 -0.00002 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0.07630 0.09542 0.06383 0.01038 -0.03858 -0.00436 0.11849 -0.01002 -0.03196 -0.00619 -0.09802 -0.03427 -0.12140 0.01648 -0.00756 -0.06458 -0.02213 0.02312 -0.01725 -0.04487 0.03391 -0.11222 0.03414 0.05022 -0.01732 -0.00442 -0.00807 -0.01774 0.07874 0.01408 -0.00524 -0.02225 -0.05292 0.05229 0.13174 0.10996 -0.02123 -0.04927 0.00359 0.01260 -0.05342 -0.15498 0.08918 -0.01631 0.20676 -0.00593 0.43771 -0.55872 0.22427 -0.52926 0.03542 -1.27367 -0.85828 -0.42524 0.18341 0.84333 -0.32037 -0.12288 -0.05154 0.11298 -0.00891 0.33727 0.34238 0.06183 0.08024 -0.11177 0.06971 0.01294 -0.01496 0.03371 -0.04144 0.16410 0.02570 -0.05416 -0.04035 -0.02558 -0.00224 -0.23812 0.24338 -0.25488 0.05467 -0.00083 -0.00167 -0.01792 -0.00344 -0.00356 0.00164 0.00636 -0.02739 -0.00702 0.00284 -0.00055 0.00250 0.00045 -0.05191 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21421 0.78421 0.94378 1.35963 1.35614 0.18682 0.52991 0.55771 0.01078 0.02864 0.02149 0.74105 1.22736 0.97743 1.00910 1.07649 0.87500 1.81253 1.79419 1.78891 0.20944 0.21210 0.21229 0.87217 0.63971 0.58099 1.03622 0.57100 0.37227 1.17435 0.81396 0.69917 0.90052 0.88153 0.84487 0.88181 0.21407 0.10463 0.28358 1.17438 0.81373 0.75397 0.40042 0.91394 0.89491 0.77730 -0.10318 -0.14150 0.19256 1.17438 0.81375 0.75311 0.39797 0.91760 0.89107 0.77947 -0.10066 -0.14736 0.18875 1.17434 0.81374 0.75370 0.45866 0.91230 0.91761 0.78100 -0.06777 -0.13853 0.20605 1.17435 0.81373 0.75352 0.45703 0.90800 0.92005 0.78156 -0.06397 -0.12342 0.20703 1.17434 0.81395 0.75067 0.56693 0.91342 0.94119 0.77456 0.00944 0.18401 0.21383 1.17437 0.81402 0.75086 0.56861 0.91784 0.94197 0.75883 0.04697 0.18938 0.23493 1.17436 0.81403 0.75061 0.54842 0.91026 0.93823 0.76970 0.06671 0.17272 0.23944 1.17436 0.81404 0.74987 0.55101 0.91613 0.93389 0.76833 0.06415 0.17635 0.24198 1.17454 0.81399 0.74919 0.66162 0.75792 0.93713 0.82477 -0.01231 0.04222 0.26828 1.17439 0.81408 0.75543 0.52262 0.92739 0.91168 0.77224 0.02463 0.06197 0.22162 1.17442 0.81416 0.75614 0.52512 0.93803 0.90473 0.75766 0.14630 -0.02497 0.24126 1.17442 0.81413 0.75611 0.52672 0.92281 0.92108 0.75575 0.05313 0.06623 0.23965 0.50401 0.18491 0.51040 0.21191 0.51411 0.22632 0.51465 0.23740 0.51580 0.24255 0.51230 0.23679 0.51535 0.25428 0.51554 0.25478 0.49205 0.39221 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 Br S C C C C C C C C C C C C C H H H H H H H H H 0.006675 -0.008246 -0.798497 0.323463 0.331925 0.188915 0.172123 -0.342328 -0.397782 -0.384470 -0.390118 -0.217337 -0.186067 -0.232850 -0.230051 0.311080 0.277690 0.259573 0.247949 0.241653 0.250908 0.230370 0.229683 0.115739 0.00000 -9.55735730e-01 6.71743783e-01 -3.29331398e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4292 1.7074 -0.0837 2.9704 -104.6627 -99.1077 -105.2382 0.5046 -0.2993 -3.4356 -1.6599 3.8952 -2.2353 0.5046 -0.2993 -3.4356 -205.2442 116.5769 11.4219 -42.9654 33.0805 5.8596 -43.0989 10.5607 6.2637 0.4683 -4705.7605 -1570.9253 -205.6133 -13.0861 -17.9213 -3.7004 -84.3598 -5.5052 -33.3079 -1008.9529 -907.4083 -279.3268 -42.1384 -4.1554 6.1925 0 -911.4648562 9.178E-9 1.771E-5 -1.2340618,2.8959694,-1.6619076,0.3751628,-0.2224951,-2.5542759 C01 [X(C13H9Br1S1)] -0.9557357 0.6717438 -0.0329331 @ -0.000016091 0.000012509 -0.000003833 0.000001806 0.000013857 -0.000007161 0.000000102 -0.000004315 -0.000017602 -0.000000219 -0.000051444 0.000021089 0.000002306 -0.000049136 0.000019265 0.000007851 0.000012445 -0.000006132 -0.000020087 0.000036439 -0.000014677 0.000024553 0.000075837 -0.000002114 -0.000013740 0.000038805 0.000018539 0.000013002 -0.000001753 0.000001516 0.000014542 -0.000022200 -0.000003966 0.000009526 -0.000033894 0.000011880 -0.000020533 0.000003182 0.000001368 0.000013675 -0.000015548 -0.000016330 -0.000008194 -0.000001080 0.000014198 0.000001360 0.000019616 -0.000009686 -0.000008310 -0.000015492 0.000004771 0.000006239 -0.000012743 0.000000827 -0.000010630 -0.000000649 -0.000000956 0.000003390 0.000001802 -0.000002871 0.000004367 0.000003914 -0.000003923 -0.000003496 -0.000001255 -0.000006281 -0.000005906 -0.000006915 -0.000004696 0.000004487 -0.000001981 0.000006777 268.10809999999987 AuxInfo=1/0/N:15,14,11,9,13,10,8,12,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s10s12;s9;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271224 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H9BrS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.10809999999987 0 1 AuxInfo=1/0/N:15,14,11,9,13,10,8,12,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s10s12;s9;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27897.inp" -scrdir="/scratch/" chk=000271224-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 000271224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000104 0.000033 0.035837 0.005456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.543786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.9188889664 177 403 177 55 55 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 24 24 24 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 0 268.10809999999987 AuxInfo=1/0/N:15,14,11,9,13,10,8,12,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s10s12;s9;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.156955 0.000000 5.562519 1.915403 0.000000 4.226754 2.895751 1.523084 0.000000 6.606490 2.899899 1.523026 2.385782 0.000000 4.765622 3.930165 2.415581 1.427337 2.358310 0.000000 6.218624 3.932704 2.416062 2.358426 1.428028 1.476925 0.000000 2.922350 3.492053 2.640238 1.404426 3.768172 2.469007 3.696840 0.000000 7.996451 3.508642 2.645467 3.769802 1.404415 3.693915 2.463746 5.127417 0.000000 4.251224 5.142990 3.751689 2.459132 3.744555 1.411152 2.631753 2.865413 5.029788 0.000000 7.357635 5.150349 3.754391 3.744024 2.463805 2.629479 1.411572 5.032322 2.862534 3.336802 0.000000 1.965490 4.802035 3.875871 2.408906 4.732006 2.800211 4.255700 1.413069 6.134938 2.443019 5.400982 0.000000 2.922460 5.503689 4.325347 2.818087 4.745269 2.438372 3.868791 2.476021 6.116665 1.414991 4.730016 1.413542 0.000000 8.906918 4.826292 3.894188 4.751004 2.427783 4.273824 2.818042 6.153435 1.417631 5.421143 2.462366 6.971922 6.686745 0.000000 8.627874 5.506337 4.320303 4.738978 2.813438 3.862324 2.431787 6.112443 2.462718 4.728284 1.414907 6.662409 6.102493 1.417728 0.000000 5.823722 2.392311 1.105745 2.190968 2.192900 3.171541 3.172776 3.009145 3.018649 4.433631 4.437682 4.299739 4.889311 4.318985 4.886393 0.000000 3.033760 3.325399 2.935086 2.181232 4.316054 3.464451 4.537840 1.093542 5.571652 3.958819 5.924300 2.190602 3.467455 6.743787 6.889076 3.066186 0.000000 8.486045 3.339434 2.934763 4.314179 2.176328 4.533050 3.458568 5.566266 1.095272 5.919875 3.957705 6.722999 6.891420 2.190014 3.457844 3.069977 5.814934 0.000000 5.096046 6.026923 4.604695 3.460721 4.288469 2.189726 2.960178 3.960527 5.421903 1.095182 3.184269 3.433494 2.174067 5.535574 4.592480 5.303504 5.053904 6.410389 0.000000 7.405078 6.029474 4.603390 4.282082 3.463422 2.952413 2.188214 5.419362 3.958231 3.178097 1.095718 5.509380 4.585446 3.454323 2.182734 5.303272 6.408945 5.053395 2.673196 0.000000 3.011007 6.560207 5.418167 3.911493 5.779691 3.434504 4.795977 3.458942 7.128326 2.183258 5.483052 2.177948 1.093580 7.600310 6.889362 5.965654 4.361066 7.941912 2.508111 5.151624 0.000000 9.974438 5.542204 4.811011 5.789653 3.422656 5.367836 3.913498 7.184959 2.180264 6.510946 3.449326 8.049253 7.782243 1.095527 2.178316 5.135375 7.715943 2.521832 6.587019 4.351405 8.691846 0.000000 9.533011 6.566174 5.414921 5.772855 3.909031 4.787204 3.426936 7.123679 3.450038 5.477492 2.177038 7.573775 6.884816 2.177555 1.095674 5.964982 7.939649 4.356913 5.153325 2.509967 7.576218 2.499113 0.000000 6.162108 1.385452 2.470754 3.011054 3.005716 3.693340 3.691280 3.669700 3.666793 4.767666 4.766730 4.731203 5.210027 4.738606 5.199811 3.347759 3.767190 3.760385 5.539760 5.536768 6.199324 5.498456 6.191066 0.000000 C13H9BrS 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 0 268.10809999999987 AuxInfo=1/0/N:15,14,11,9,13,10,8,12,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s10s12;s9;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9046194 0.1984980 0.1657731 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= 6216 NPrTT= 30954 LenC2= 5824 LenP2D= 19750. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 3.71D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -911.290217257686 -911.344464565874 -0.054247308188 -911.454025994293 -0.109561428419 -911.456446104346 -0.002420110053 -911.464172034711 -0.007725930365 -911.464818958261 -0.000646923550 -911.464850344585 -0.000031386324 -911.464856746694 -0.000006402109 -911.464857440962 -0.000000694268 -911.464857511660 -0.000000070698 -911.464857517896 -0.000000006236 -911.464857518336 -0.000000000440 -911.464857518350 -0.000000000014 -911.464857518361 -0.000000000011 -911.464857518 14 8.988472373482e+02 -4.027821213192e+03 1.269590229359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021165. IVT= 114997 IEndB= 114997 NGot= 939524096 MDV= 815322719 LenX= 815322719 LenY= 815290949 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126913580. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 8.95D-15 1.33D-09 XBig12= 6.72D+02 1.32D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.95D-15 1.33D-09 XBig12= 7.67D+01 1.57D+00. 72 vectors produced by pass 2 Test12= 8.95D-15 1.33D-09 XBig12= 8.94D-01 1.71D-01. 72 vectors produced by pass 3 Test12= 8.95D-15 1.33D-09 XBig12= 1.05D-03 4.12D-03. 61 vectors produced by pass 4 Test12= 8.95D-15 1.33D-09 XBig12= 1.56D-07 4.67D-05. 11 vectors produced by pass 5 Test12= 8.95D-15 1.33D-09 XBig12= 2.34D-11 4.46D-07. 2 vectors produced by pass 6 Test12= 8.95D-15 1.33D-09 XBig12= 3.41D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 363 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.591 7.515 173.964 2.313 -11.130 80.087 502.439 13.608 370.365 6.047 -41.101 139.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1320.700S 2018-03-16T05:05:44.000+01:00 -88.09013 -9.96929 -9.95997 -9.93308 -9.93004 -9.92846 -9.92735 -9.92675 -9.92638 -9.92618 -9.91883 -9.91819 -9.91739 -9.91709 -7.69183 -5.71523 -5.71068 -5.70016 -0.83035 -0.79421 -0.76167 -0.74023 -0.70942 -0.69167 -0.67995 -0.65416 -0.61771 -0.58268 -0.54484 -0.53535 -0.53020 -0.48036 -0.45200 -0.44520 -0.42243 -0.40859 -0.40351 -0.39894 -0.38954 -0.38258 -0.37900 -0.34975 -0.34303 -0.33354 -0.33073 -0.31594 -0.31247 -0.29750 -0.28880 -0.25711 -0.24901 -0.24690 -0.23460 -0.21291 -0.20290 -0.08082 -0.07165 -0.04951 -0.04382 -0.01577 -0.00478 0.02217 0.04323 0.05025 0.05699 0.07422 0.08307 0.09707 0.11799 0.12028 0.12214 0.12538 0.14152 0.14674 0.16447 0.16888 0.17394 0.17876 0.20482 0.21086 0.21473 0.22842 0.24691 0.25720 0.26156 0.27398 0.28187 0.28454 0.30268 0.30637 0.31977 0.32350 0.32800 0.33512 0.33635 0.34372 0.35577 0.36344 0.36850 0.37235 0.37571 0.38012 0.38914 0.39278 0.40044 0.40641 0.41947 0.42130 0.43511 0.43974 0.44315 0.44925 0.45911 0.47734 0.48086 0.49729 0.50265 0.51189 0.52743 0.53309 0.54128 0.55833 0.58783 0.59126 0.59794 0.61518 0.62451 0.63809 0.65532 0.67862 0.71679 0.74671 0.75842 0.78739 0.79681 0.81849 0.84731 0.89130 0.91127 0.92804 0.94457 0.95460 0.98952 0.99114 0.99907 1.01016 1.01196 1.12861 1.14740 1.16450 1.18620 1.18982 1.22994 1.26816 1.33935 1.35100 1.41265 1.45399 5.13990 5.14671 5.15838 7.32472 7.61157 22.25897 22.42837 22.50149 22.55934 22.57571 22.60429 22.63129 22.65991 22.69816 22.70519 22.72002 22.77502 22.79858 191.57443 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 Br S C C C C C C C C C C C C C H H H H H H H H H 0.006685 -0.008319 -0.798450 0.323493 0.331924 0.188891 0.172127 -0.342318 -0.397759 -0.384473 -0.390144 -0.217363 -0.186088 -0.232856 -0.230028 0.311080 0.277684 0.259576 0.247947 0.241672 0.250912 0.230368 0.229670 0.115768 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 Br S C C C C C C C C C C C C C 0.006685 0.107449 -0.487370 0.323493 0.331924 0.188891 0.172127 -0.064634 -0.138183 -0.136526 -0.148472 -0.217363 0.064824 -0.002488 -0.000357 0.00000 -9.42800761e-01 -6.87064056e-01 6.87598528e-02 2.81590592e+02 7.51482386e+00 1.73964499e+02 2.31313352e+00 -1.11298042e+01 8.00867977e+01 -5.4806 -3.9814 0.0007 0.0016 0.0021 3.1784 46.9763 83.8774 101.1059 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.9720 83.8765 101.1057 132.1014 142.0991 188.8630 211.1480 230.2861 277.3313 318.1834 323.3083 424.2808 445.0604 459.6378 477.0210 519.2872 562.5140 579.9634 625.2336 636.6282 673.9079 734.8239 742.1109 753.1428 777.0569 830.7244 840.8358 859.2551 877.0693 887.3759 918.9260 954.7554 958.2553 989.9751 993.8922 1024.7350 1054.6504 1096.8448 1121.8304 1158.2340 1170.8849 1180.3061 1194.2888 1203.0496 1234.3575 1276.2088 1300.5178 1366.6718 1384.1918 1416.6660 1436.5940 1457.6260 1477.0273 1577.4626 1591.9512 1607.4291 1619.7429 2435.8995 3027.0047 3126.9744 3136.0982 3140.6531 3148.4481 3164.4494 3165.2186 3172.9161 6.9813 6.4328 6.9095 4.5964 4.8119 5.7035 2.7987 1.6440 6.6996 5.0872 4.7779 3.2281 3.1443 6.0990 5.9433 4.8874 3.9584 4.7833 3.4574 6.1800 6.7494 2.6248 5.0950 1.9948 1.7217 1.5904 3.5042 3.0776 1.5615 1.5233 1.7458 1.4410 1.3778 1.3614 6.1204 2.1001 2.0013 2.0828 1.7819 1.2681 1.1513 2.1339 2.2751 1.1662 1.6758 1.5449 1.8708 7.4444 3.8570 3.8934 2.4591 2.7628 4.1107 8.0906 6.8146 7.7608 7.2952 1.0383 1.0842 1.0857 1.0894 1.0898 1.0949 1.0930 1.1002 1.0958 0.0091 0.0267 0.0416 0.0473 0.0572 0.1199 0.0735 0.0514 0.3036 0.3034 0.2943 0.3424 0.3670 0.7592 0.7968 0.7765 0.7380 0.9479 0.7963 1.4757 1.8060 0.8351 1.6532 0.6666 0.6125 0.6466 1.4597 1.3388 0.7077 0.7067 0.8686 0.7739 0.7454 0.7861 3.5621 1.2993 1.3115 1.4763 1.3213 1.0023 0.9300 1.7515 1.9119 0.9944 1.5043 1.4825 1.8643 8.1923 4.3540 4.6038 2.9902 3.4585 5.2837 11.8618 10.1754 11.8146 11.2766 3.6299 5.8533 6.2548 6.3130 6.3336 6.3947 6.4487 6.4944 6.4996 0.0854 0.0149 0.0132 0.2873 0.5998 0.3784 1.5593 20.5710 2.0279 1.6641 0.7070 10.6913 1.4970 10.3711 8.0007 0.3624 3.6198 7.5142 8.4455 3.3618 9.9118 41.9526 19.4165 9.1388 59.9090 20.0146 9.2881 23.5417 4.6029 2.8210 10.5309 2.2835 0.9873 0.4740 11.7451 3.1954 25.4413 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