Gaussian 09 GINC-KIMIK2080 CBGUSER 000292771 EM64L-G09RevD.01 9-Apr-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 266.0078999999999 0 1 AuxInfo=1/0/N:10,11,9,12,14,8,13,15,1,6,5,7,3,4,2/E:(13,14)/CRV:5.3,7.3,8.3,10.2,13.1,14.1/rA:25BrOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s2s5;s8;s9;s10;s2s11;s1s5;s5s6;s6s7s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21622.inp" -scrdir="/scratch/" chk=000292771.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 000292771 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 79 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 13 8 12 7 7 8 13 14 14 15 15 9 16 10 17 18 11 19 20 12 21 22 23 24 15 25 1.8244 1.4429 1.45 1.223 1.212 1.4892 1.3856 1.4272 1.3424 1.4015 1.4628 1.5347 1.1187 1.5327 1.1103 1.1078 1.533 1.108 1.1076 1.5271 1.1068 1.1094 1.1041 1.1069 1.4033 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 13 14 3 3 4 2 2 2 5 5 9 8 8 8 10 10 17 9 9 9 11 11 19 10 10 10 12 12 21 2 2 2 11 11 23 1 1 5 5 5 6 6 6 7 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 13 14 14 15 4 15 15 5 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 5 15 15 6 25 25 7 13 13 113.7881 127.6814 125.7359 106.5826 106.2831 125.2842 115.6678 119.0479 101.2703 111.7041 108.5765 111.1517 110.1783 113.2893 109.6381 110.3033 110.4656 109.781 110.8726 105.7214 110.3473 109.7082 110.4372 110.0932 110.4181 105.7404 110.5383 110.6137 109.7416 110.137 109.7954 105.9123 111.4596 108.1838 100.915 112.5921 112.9885 110.0166 119.732 133.5885 106.678 110.5846 122.1224 127.2854 123.7042 109.8716 126.4241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 8 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 3 3 4 4 2 2 2 5 5 5 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 10 10 10 21 21 21 22 22 22 1 1 5 5 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 8 8 8 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 5 9 16 11 23 24 2 9 16 2 9 16 1 15 1 15 6 25 6 25 5 25 7 13 6 13 6 13 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 2 23 24 2 23 24 2 23 24 6 7 6 7 -175.6242 -57.2435 68.3974 56.4752 -67.8301 176.6855 -158.3648 82.8564 -43.5738 21.8221 -96.9566 136.6132 -0.1523 -179.7579 179.6894 0.0838 179.8333 -1.0973 -0.0124 179.0571 -0.0644 -179.0739 -179.7732 0.1185 176.0895 -3.7839 -3.9571 176.1695 55.4499 -65.5576 177.9263 167.7555 46.748 -69.7681 -67.5492 171.4433 54.9271 -54.421 -175.8911 67.9413 66.9016 -54.5685 -170.7361 -176.6549 61.875 -54.2926 54.323 176.5789 -66.9209 175.5643 -62.1797 54.3204 -68.0506 54.2054 170.7055 -54.3526 67.4334 -167.1688 -176.8876 -55.1016 70.2962 66.8594 -171.3546 -45.9568 -179.6538 0.2342 -0.1267 179.7613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5995 NPrTT= 30465 LenC2= 5464 LenP2D= 18720. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.63D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00534 0.00573 0.00620 0.01077 0.01189 0.01583 0.01757 0.01945 0.02602 0.02903 0.04158 0.04446 0.04607 0.04705 0.04863 0.05073 0.05228 0.05389 0.05739 0.06152 0.07499 0.07771 0.07939 0.07953 0.08337 0.09250 0.10036 0.11375 0.11810 0.12324 0.14389 0.15662 0.16745 0.19359 0.21359 0.22487 0.23786 0.24386 0.24944 0.25034 0.25064 0.25817 0.27451 0.27746 0.28605 0.29111 0.29327 0.31276 0.31751 0.32593 0.32753 0.32811 0.32842 0.32879 0.32938 0.32963 0.33266 0.35273 0.35643 0.37172 0.38193 0.39408 0.43017 0.44069 0.47032 0.55053 0.72718 0.96681 RFO step: Lambda=-9.84031231D-08. 1 2 3 0.00114102 0.00000224 0.00000000 0.00000212 0.00000010 0.00000010 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 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.61019 2.76227 2.80413 2.45407 2.43006 2.79184 2.64398 2.64481 2.53746 2.62975 2.74688 2.91641 2.10128 2.92493 2.09099 2.08902 2.92318 2.08696 2.09676 2.90782 2.09101 2.09112 2.10133 2.08099 2.65964 2.04957 1.94064 2.22243 2.19299 1.86677 1.83802 2.17602 2.03948 2.06768 1.82726 1.94512 1.92184 1.96086 1.88513 1.92086 1.91035 1.89208 1.91243 1.92453 1.93998 1.88371 1.92600 1.91695 1.91275 1.93140 1.91258 1.86311 1.92275 1.93397 1.91761 1.90563 1.90608 1.87704 1.94415 1.89797 1.81958 1.93049 1.96462 1.90296 2.12437 2.32450 1.83431 1.94949 2.13084 2.20230 2.12107 1.93618 2.22593 3.10861 -1.05062 1.08619 1.03210 -1.09983 -3.12790 -2.65018 1.51942 -0.60243 0.54570 -1.56789 2.59345 0.04983 -3.09509 -3.13787 0.00039 3.09809 -0.07718 0.00162 3.10953 -0.00291 -3.10915 -3.13858 0.00317 3.13408 -0.00769 -0.00633 3.13508 1.00957 -1.09032 3.14106 3.05407 0.95417 -1.09763 -1.12779 3.05549 1.00369 -0.95143 -3.08538 1.15627 1.12853 -1.00541 -3.04694 -3.06633 1.08291 -0.95862 0.94194 3.05265 -1.15876 3.06736 -1.10512 0.96666 -1.16588 0.94483 3.01662 -0.97432 1.13871 -3.01092 -3.10192 -0.98889 1.14467 1.13330 -3.03685 -0.90329 3.13550 -0.00593 -0.00221 3.13955 0.00001 -0.00005 -0.00004 0.00000 0.00003 0.00001 0.00005 -0.00005 0.00009 -0.00007 0.00009 0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00010 0.00002 0.00003 0.00006 0.00004 -0.00008 0.00000 -0.00001 0.00003 -0.00001 0.00005 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00017 -0.00004 0.00000 0.00006 0.00007 -0.00011 0.00012 -0.00001 0.00001 0.00004 0.00007 -0.00002 -0.00005 -0.00005 -0.00006 0.00003 -0.00004 -0.00005 0.00007 0.00004 0.00000 0.00002 -0.00006 0.00006 -0.00005 0.00003 0.00000 0.00006 0.00000 -0.00012 -0.00001 0.00007 0.00006 -0.00003 0.00004 -0.00006 0.00003 -0.00003 -0.00007 0.00007 -0.00001 -0.00009 0.00000 0.00007 -0.00009 -0.00003 0.00012 -0.00017 -0.00016 -0.00015 0.00007 0.00014 0.00017 0.00089 0.00085 0.00096 0.00053 0.00048 0.00059 -0.00045 -0.00026 -0.00014 0.00005 0.00026 -0.00026 -0.00004 -0.00056 0.00001 0.00055 -0.00017 0.00003 0.00240 0.00217 0.00230 0.00207 0.00017 0.00025 0.00020 0.00019 0.00027 0.00022 0.00009 0.00016 0.00011 0.00002 -0.00006 -0.00008 0.00000 -0.00009 -0.00011 0.00007 -0.00002 -0.00004 -0.00008 -0.00019 -0.00007 -0.00001 -0.00012 0.00000 0.00003 -0.00008 0.00004 -0.00001 -0.00006 -0.00013 -0.00001 -0.00006 -0.00012 -0.00002 -0.00007 -0.00013 0.00017 0.00038 -0.00005 0.00016 0.00004 -0.00010 -0.00011 -0.00005 -0.00002 0.00009 0.00008 -0.00006 0.00011 -0.00018 0.00023 0.00008 0.00000 0.00009 -0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00008 -0.00001 -0.00003 0.00004 0.00000 -0.00006 -0.00002 0.00000 -0.00008 0.00017 -0.00009 -0.00008 0.00006 -0.00009 0.00003 -0.00003 0.00007 0.00002 0.00004 0.00000 -0.00010 -0.00002 0.00000 0.00003 -0.00005 -0.00001 0.00006 -0.00010 0.00003 0.00007 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00016 0.00009 0.00011 0.00009 0.00006 0.00007 -0.00008 -0.00006 -0.00007 0.00014 -0.00014 0.00000 0.00007 -0.00005 -0.00001 -0.00007 0.00010 -0.00003 0.00005 0.00012 0.00006 -0.00011 -0.00011 -0.00009 -0.00063 -0.00072 -0.00062 -0.00062 -0.00070 -0.00061 -0.00016 0.00001 -0.00017 0.00000 -0.00004 0.00031 -0.00003 0.00032 0.00004 -0.00032 0.00029 -0.00004 0.00197 0.00236 0.00200 0.00240 0.00004 0.00011 0.00002 0.00008 0.00015 0.00006 0.00003 0.00011 0.00002 -0.00011 -0.00004 -0.00014 -0.00015 -0.00009 -0.00018 -0.00011 -0.00005 -0.00015 0.00009 -0.00012 0.00001 0.00006 -0.00016 -0.00003 0.00008 -0.00013 -0.00001 -0.00004 0.00004 -0.00015 0.00007 0.00015 -0.00004 -0.00002 0.00006 -0.00013 0.00022 -0.00014 0.00003 -0.00034 0.00014 -0.00008 -0.00008 0.00001 0.00002 0.00001 0.00007 -0.00007 0.00014 -0.00019 0.00028 0.00009 0.00003 0.00009 -0.00003 -0.00002 0.00009 -0.00004 0.00000 0.00008 -0.00001 -0.00006 0.00006 0.00001 -0.00008 0.00000 -0.00017 -0.00012 0.00017 -0.00003 -0.00001 -0.00006 0.00004 0.00002 -0.00002 0.00011 0.00010 0.00002 -0.00005 -0.00015 -0.00008 0.00003 -0.00001 -0.00010 0.00006 0.00010 -0.00011 0.00006 0.00001 0.00005 -0.00006 0.00006 -0.00003 0.00007 -0.00001 -0.00027 0.00009 0.00017 0.00015 0.00002 0.00011 -0.00015 -0.00002 -0.00010 0.00008 -0.00007 0.00000 -0.00001 -0.00005 0.00006 -0.00016 0.00007 0.00009 -0.00012 -0.00004 -0.00009 -0.00004 0.00004 0.00008 0.00026 0.00013 0.00034 -0.00009 -0.00022 -0.00002 -0.00061 -0.00025 -0.00031 0.00005 0.00022 0.00005 -0.00006 -0.00024 0.00005 0.00023 0.00012 -0.00001 0.00437 0.00453 0.00431 0.00447 0.00021 0.00036 0.00022 0.00027 0.00042 0.00028 0.00012 0.00027 0.00013 -0.00008 -0.00011 -0.00022 -0.00015 -0.00018 -0.00029 -0.00005 -0.00008 -0.00019 0.00001 -0.00031 -0.00006 0.00005 -0.00028 -0.00003 0.00011 -0.00021 0.00004 -0.00005 -0.00003 -0.00028 0.00006 0.00009 -0.00016 -0.00004 -0.00001 -0.00026 0.00039 0.00025 -0.00002 -0.00017 3.61033 2.76218 2.80405 2.45408 2.43008 2.79185 2.64405 2.64474 2.53760 2.62956 2.74716 2.91650 2.10131 2.92502 2.09096 2.08901 2.92327 2.08692 2.09675 2.90790 2.09100 2.09105 2.10139 2.08100 2.65956 2.04957 1.94046 2.22231 2.19316 1.86673 1.83801 2.17596 2.03952 2.06770 1.82724 1.94523 1.92193 1.96088 1.88508 1.92071 1.91027 1.89212 1.91241 1.92443 1.94003 1.88381 1.92589 1.91701 1.91276 1.93145 1.91252 1.86317 1.92272 1.93404 1.91760 1.90536 1.90616 1.87722 1.94430 1.89799 1.81969 1.93035 1.96460 1.90286 2.12445 2.32443 1.83430 1.94947 2.13079 2.20236 2.12091 1.93625 2.22602 3.10850 -1.05067 1.08609 1.03207 -1.09979 -3.12782 -2.64992 1.51955 -0.60209 0.54561 -1.56811 2.59344 0.04922 -3.09534 -3.13818 0.00044 3.09832 -0.07713 0.00155 3.10929 -0.00286 -3.10892 -3.13846 0.00315 3.13846 -0.00316 -0.00203 3.13955 1.00978 -1.08997 3.14128 3.05434 0.95459 -1.09735 -1.12768 3.05576 1.00382 -0.95152 -3.08549 1.15605 1.12838 -1.00559 -3.04723 -3.06638 1.08283 -0.95881 0.94195 3.05234 -1.15882 3.06740 -1.10540 0.96663 -1.16576 0.94462 3.01665 -0.97438 1.13868 -3.01119 -3.10185 -0.98879 1.14451 1.13326 -3.03686 -0.90355 3.13590 -0.00568 -0.00223 3.13938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000019 0.009657 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.732971e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 13 8 12 7 7 8 13 14 14 15 15 9 16 10 17 18 11 19 20 12 21 22 23 24 15 25 1.9104 1.4617 1.4839 1.2986 1.2859 1.4774 1.3991 1.3996 1.3428 1.3916 1.4536 1.5433 1.1119 1.5478 1.1065 1.1055 1.5469 1.1044 1.1096 1.5388 1.1065 1.1066 1.112 1.1012 1.4074 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 8 8 8 13 14 3 3 4 2 2 2 5 5 9 8 8 8 10 10 17 9 9 9 11 11 19 10 10 10 12 12 21 2 2 2 11 11 23 1 1 5 5 5 6 6 6 7 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 13 14 14 15 4 15 15 5 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 5 15 15 6 25 25 7 13 13 111.1903 127.3359 125.6492 106.9578 105.3111 124.6767 116.8538 118.4695 104.6945 111.4472 110.1132 112.3491 108.0102 110.0573 109.4548 108.4084 109.574 110.2677 111.1524 107.9284 110.3514 109.8332 109.5927 110.6612 109.5829 106.7481 110.1655 110.8083 109.8711 109.1846 109.2101 107.5468 111.3914 108.7456 104.254 110.6092 112.5646 109.0313 121.7177 133.1838 105.0981 111.6975 122.088 126.1828 121.5282 110.9352 127.5367 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 8 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 3 3 4 4 2 2 2 5 5 5 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 10 10 10 21 21 21 22 22 22 1 1 5 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 8 8 8 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 5 9 16 11 23 24 2 9 16 2 9 16 1 15 1 15 6 25 6 25 5 25 7 13 6 13 6 13 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 2 23 24 2 23 24 2 23 24 6 7 6 178.1105 -60.1962 62.2339 59.1352 -63.0156 -179.2154 -151.8443 87.0564 -34.5166 31.2661 -89.8332 148.5938 2.8551 -177.3355 -179.7869 0.0225 177.5076 -4.4222 0.0927 178.1629 -0.1668 -178.141 -179.8273 0.1815 179.5698 -0.4406 -0.3629 179.6267 57.8443 -62.471 179.9696 174.9853 54.67 -62.8894 -64.6179 175.0669 57.5074 -54.5132 -176.7792 66.2497 64.6601 -57.6058 -174.577 -175.688 62.046 -54.9252 53.969 174.9038 -66.3918 175.7465 -63.3186 55.3858 -66.7998 54.135 172.8394 -55.8247 65.2431 -172.5128 -177.7268 -56.659 65.585 64.9334 -173.9988 -51.7548 179.651 -0.3395 -0.1267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.0078999999999 AuxInfo=1/0/N:10,11,9,12,14,8,13,15,1,6,5,7,3,4,2/E:(13,14)/CRV:5.3,7.3,8.3,10.2,13.1,14.1/rA:25BrOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s2s5;s8;s9;s10;s2s11;s1s5;s5s6;s6s7s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.553474 0.000000 3.104126 6.387059 0.000000 4.739808 6.594770 2.162657 0.000000 2.784937 2.267052 4.153662 4.527943 0.000000 4.100180 3.968707 3.579595 2.832044 2.277342 0.000000 3.532673 5.847365 1.222999 1.211998 3.660299 2.525753 0.000000 3.226333 1.442871 5.397359 5.999099 1.489214 3.707567 5.070651 0.000000 3.684270 2.464734 5.963245 6.692774 2.494468 4.514266 5.739572 1.534681 0.000000 4.911676 2.891322 7.436079 8.189705 3.824207 5.888853 7.236908 2.507053 1.532663 0.000000 5.903324 2.460577 8.198879 8.631222 4.186173 6.037919 7.804820 2.898566 2.516574 1.533015 0.000000 5.565834 1.449978 7.724221 8.037111 3.624142 5.405967 7.257388 2.423232 2.912338 2.514883 1.527056 0.000000 1.824437 3.597854 2.826835 3.620104 1.385597 2.295757 2.558624 2.580753 3.348522 4.778314 5.406512 4.904580 0.000000 3.999099 2.661882 4.459831 4.120999 1.427228 1.342410 3.603296 2.595663 3.473754 4.718073 4.730419 4.082795 2.255135 0.000000 2.971203 4.399221 2.277138 2.308764 2.237197 1.401541 1.462806 3.694219 4.451222 5.920963 6.383655 5.816389 1.403262 2.195776 0.000000 2.949177 2.088488 5.496823 6.365724 2.149085 4.362120 5.352130 1.118694 2.228074 2.866556 3.376536 2.744604 2.836605 3.398485 4.100949 0.000000 4.245047 2.783177 6.031242 6.489757 2.658891 4.228891 5.663055 2.184146 1.110290 2.175683 2.817799 3.350235 3.556746 3.235025 4.379966 3.136322 0.000000 3.104040 3.418357 5.544346 6.578162 2.838611 4.799831 5.532562 2.184328 1.107784 2.187718 3.487332 3.916238 3.234906 3.994339 4.425357 2.548998 1.768183 0.000000 5.552869 3.890653 8.015487 8.800550 4.641219 6.581543 7.856626 3.471525 2.173040 1.108007 2.178282 3.477697 5.502749 5.471928 6.600150 3.886054 2.474643 2.536962 0.000000 4.832086 3.340980 7.638543 8.605930 4.238531 6.452778 7.574318 2.823067 2.182034 1.107574 2.182100 2.835567 5.042400 5.321326 6.315802 2.734257 3.094645 2.499925 1.766416 0.000000 6.805955 3.412921 9.239028 9.722844 5.249167 7.126687 8.881076 3.897928 3.484313 2.184026 1.106831 2.172723 6.445502 5.809568 7.463949 4.193641 3.832992 4.341154 2.540711 2.494928 0.000000 6.367475 2.779213 8.360805 8.577717 4.363173 5.908750 7.854524 3.342299 2.817042 2.174788 1.109357 2.170253 5.632868 4.624504 6.430991 4.080231 2.664793 3.834086 2.478373 3.093524 1.768906 0.000000 5.529528 2.078592 7.917276 8.420899 4.022204 5.951783 7.569100 2.728739 3.376258 2.858686 2.201419 1.104063 5.149384 4.694648 6.184139 2.580982 4.073037 4.202876 3.877708 2.737269 2.519174 3.105937 0.000000 6.451080 1.983800 8.351965 8.412612 4.239529 5.677597 7.756749 3.288496 3.856878 3.491094 2.208481 1.106894 5.578958 4.362925 6.305863 3.682233 4.085181 4.912245 4.342987 3.889965 2.623285 2.470110 1.811295 0.000000 4.952762 2.408907 5.530371 5.007339 2.205114 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0.00193 0.00455 -0.00172 -0.00257 0.01252 0.01240 0.00982 0.00380 -0.07302 0.04012 -0.02479 0.00302 0.00938 0.00674 0.04292 0.00999 0.01669 -0.16281 0.04096 0.04808 0.20343 0.00766 -0.18464 0.03138 -0.04637 0.18559 0.19619 0.29314 -0.49017 -0.01733 -0.54784 -0.47447 -0.34729 0.24996 0.14928 0.20297 0.04919 0.25869 0.11850 -0.15275 0.44703 0.82690 0.32363 0.96505 0.31103 0.02832 -0.00234 1.52653 0.80802 1.32880 0.47841 0.21575 -0.58264 0.81605 -1.15469 1.04394 -0.28855 -0.28293 -0.12469 -0.29073 0.14499 0.13250 -0.12934 0.04850 -0.17286 -0.24013 0.98885 0.38940 -0.09293 -0.13534 -1.21159 -0.54593 -0.34292 0.77882 0.09044 0.30465 -0.24947 -0.25494 0.47619 -0.33154 0.04370 -1.71557 -0.92972 0.07502 -0.25733 -0.44994 -1.31746 1.21083 -0.56053 -0.59742 -0.62408 0.59209 -0.17191 -0.06197 -0.23495 0.02366 -0.80189 0.02176 -0.05917 -0.14914 -1.09508 -0.99067 0.03538 -2.15849 -2.55101 0.80010 0.76918 -1.61653 0.66334 1.19065 -0.22350 -0.21816 -0.37374 -0.13902 0.73251 -0.19990 0.04986 -0.01105 0.04235 -0.02180 0.01801 0.03525 -0.00028 -0.06976 -0.08134 -0.06324 -0.00641 -0.01045 0.02068 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 25 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|25 H 1S|2S 1.21363 0.80587 1.40358 0.91756 1.35893 0.47925 0.12959 0.51051 0.03216 0.01225 0.01523 1.13232 0.85938 0.94086 0.91461 1.01128 1.10708 1.32020 0.20903 0.32652 0.44964 1.13259 0.85894 0.97924 0.91991 1.35240 0.94062 1.05951 0.42287 0.16842 0.36402 1.13261 0.85890 0.98532 0.90629 1.17490 1.12990 1.04178 0.30795 0.27278 0.34535 1.15929 0.83092 0.83718 0.70248 0.97301 0.98163 1.11109 0.06485 0.07097 0.40351 1.15986 0.83022 0.89524 0.76469 0.97199 1.05097 0.87137 0.00672 0.19794 0.28553 1.15947 0.83057 0.90206 0.53863 1.01808 0.97725 0.99792 0.18239 0.01498 0.28877 1.17449 0.81408 0.75436 0.55838 0.74434 0.82920 0.94328 -0.01213 0.04925 0.12811 1.17425 0.81423 0.72597 0.60944 0.88145 0.93539 0.86352 0.08202 0.22074 0.09344 1.17426 0.81427 0.72164 0.62646 0.85799 0.88832 0.92430 0.07531 0.11217 0.23045 1.17425 0.81429 0.72501 0.60713 0.90910 0.89036 0.87926 0.16249 0.11909 0.09731 1.17440 0.81416 0.74871 0.60425 0.69410 0.97520 0.92597 0.04838 0.21479 0.11601 1.17431 0.81417 0.74494 0.62573 0.86477 0.83530 0.89425 0.13689 -0.13768 0.26477 1.17444 0.81428 0.78282 0.43203 0.89704 0.83396 0.82498 0.08971 0.09963 0.20743 1.17424 0.81419 0.75920 0.31718 0.82178 0.85361 0.92124 -0.01906 0.01183 0.20968 0.50885 0.23948 0.50777 0.26172 0.51002 0.25084 0.51247 0.25057 0.51297 0.27544 0.51067 0.27435 0.51040 0.27286 0.51681 0.28626 0.51419 0.25448 0.50418 0.20134 -10.3911 2.3108 0.0109 10.6449 -107.7475 -98.7897 -94.0147 2.2289 2.1795 0.4701 -7.5635 1.3942 6.1692 2.2289 2.1795 0.4701 -167.7240 -50.7413 -0.9176 -25.8425 -16.1253 11.9187 2.2854 -19.7341 3.7480 -0.8712 -4395.4191 -965.0051 -284.7948 -1.5215 32.1798 9.3081 26.0167 14.4032 25.3343 -925.2708 -695.0560 -219.4952 -2.1425 8.5021 -14.6188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0078999999999 AuxInfo=1/0/N:10,11,9,12,14,8,13,15,1,6,5,7,3,4,2/E:(13,14)/CRV:5.3,7.3,8.3,10.2,13.1,14.1/rA:25BrOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s2s5;s8;s9;s10;s2s11;s1s5;s5s6;s6s7s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643441 0.000000 3.178498 6.496687 0.000000 4.890378 6.676731 2.289172 0.000000 2.901349 2.326991 4.230379 4.551685 0.000000 4.191421 4.062786 3.627550 2.794838 2.269667 0.000000 3.608452 5.893011 1.298637 1.285932 3.650973 2.482942 0.000000 3.330840 1.461728 5.469602 6.017229 1.477379 3.686719 5.057151 0.000000 3.900356 2.483570 6.113693 6.716104 2.509658 4.475679 5.764954 1.543300 0.000000 5.001630 2.931307 7.541194 8.228679 3.851959 5.907432 7.254304 2.523625 1.547808 0.000000 5.983773 2.497058 8.345642 8.746033 4.262639 6.162473 7.885071 2.920546 2.540452 1.546881 0.000000 5.558107 1.483881 7.798711 8.134698 3.679547 5.539917 7.296787 2.430353 2.927091 2.530162 1.538755 0.000000 1.910429 3.644525 2.898024 3.687375 1.399133 2.305866 2.566444 2.578275 3.405302 4.800220 5.468912 4.918276 0.000000 4.085338 2.764018 4.510097 4.096076 1.399572 1.342764 3.564150 2.559619 3.408123 4.730569 4.850847 4.230265 2.249145 0.000000 3.051334 4.456319 2.346223 2.355549 2.228055 1.391601 1.453587 3.674231 4.458030 5.932938 6.467409 5.872147 1.407418 2.174030 0.000000 2.884292 2.119180 5.476084 6.372018 2.105924 4.339352 5.290585 1.111948 2.189814 2.805087 3.329278 2.706491 2.746757 3.379007 4.036637 0.000000 4.581607 2.743013 6.308609 6.570997 2.708260 4.218409 5.780451 2.164405 1.106504 2.192398 2.826412 3.334748 3.707392 3.162334 4.466758 3.090269 0.000000 3.340174 3.429774 5.643077 6.522198 2.789719 4.658662 5.486304 2.178752 1.105462 2.202865 3.510276 3.923864 3.233324 3.836455 4.348499 2.504813 1.788705 0.000000 5.691196 3.925435 8.161678 8.846296 4.676269 6.595703 7.896740 3.485992 2.185237 1.104373 2.195000 3.495321 5.549976 5.473191 6.627383 3.820501 2.513560 2.554792 0.000000 4.769684 3.366567 7.612684 8.564578 4.199560 6.405927 7.489712 2.812262 2.186003 1.109556 2.185061 2.826345 4.959339 5.286334 6.234402 2.637211 3.104043 2.508738 1.776786 0.000000 6.816525 3.443525 9.340998 9.822284 5.306966 7.249361 8.933631 3.909213 3.508239 2.198480 1.106515 2.170522 6.472070 5.933380 7.524613 4.125343 3.853702 4.366051 2.570014 2.498067 0.000000 6.539920 2.784075 8.600604 8.745985 4.470601 6.075975 8.006603 3.356321 2.835022 2.186549 1.106572 2.170895 5.760166 4.769125 6.577813 4.034651 2.672360 3.856042 2.505508 3.098589 1.785265 0.000000 5.349986 2.121068 7.848835 8.437693 4.003869 6.020996 7.500871 2.697945 3.346638 2.827441 2.192901 1.111977 5.048357 4.791770 6.142041 2.495880 4.026063 4.157906 3.848125 2.671013 2.498239 3.098733 0.000000 6.484689 2.054081 8.515809 8.633945 4.380641 5.960025 7.906512 3.334587 3.903923 3.506215 2.209269 1.101211 5.676413 4.656031 6.476767 3.670994 4.118631 4.947653 4.363607 3.860899 2.579345 2.493593 1.802153 0.000000 5.042813 2.528231 5.576282 4.954696 2.178960 2.167689 4.573435 2.851872 3.593203 4.706246 4.513126 3.896726 3.282713 1.084584 3.231342 3.801193 3.163025 4.264691 5.422361 5.397074 5.570491 4.250340 4.645409 4.111762 0.000000 0.8078577 0.2822162 0.2240943 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= 167 167 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5995 NPrTT= 30465 LenC2= 5453 LenP2D= 18639. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.73D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 167 167 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -712.810383473358 -712.758411467244 0.051972006115 -713.034066565712 -0.275655098468 -712.458853648808 0.575212916904 -713.075395083022 -0.616541434214 -713.140309332234 -0.064914249212 -713.145422192421 -0.005112860187 -713.146810343522 -0.001388151101 -713.146906237334 -0.000095893812 -713.146913282913 -0.000007045579 -713.146913589599 -0.000000306687 -713.146913604857 -0.000000015258 -713.146913608103 -0.000000003246 -713.146913608618 -0.000000000515 -713.146913608661 -0.000000000043 -713.146913608664 -0.000000000003 -713.146913609 16 7.019085209074e+02 -3.623363371171e+03 1.227278437669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 402653184 MDV= 294404239 LenX= 294404239 LenY= 294374557 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.08816241e+00 9.09134485e-01 4.28015395e-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 25 35 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001841978 0.042492269 0.003847557 0.009036814 -0.008705380 -0.000666278 0.021794211 0.098107355 -0.000585946 0.063520889 -0.079898153 -0.006266785 0.001111987 -0.016939131 0.001612757 0.004743719 0.002124525 -0.000594498 -0.076443498 -0.018338140 0.005953642 0.011319662 -0.007087663 -0.000996422 0.003828990 0.006891503 -0.007535928 -0.006345602 0.006866619 -0.006186631 -0.010620595 -0.003407985 -0.003198922 -0.006062000 -0.011988150 0.004427987 0.002326986 -0.024269822 -0.003117519 0.001179819 0.015750224 0.000701102 -0.017751060 -0.010584780 0.000926999 0.002712377 0.000867257 -0.006887600 0.000547243 -0.001603093 0.005208480 -0.000214771 -0.000444083 0.002600723 0.001026158 -0.000441643 0.001397462 0.000484082 -0.000024359 0.002154065 0.000309150 0.000442940 0.001883991 0.002045683 0.000519494 0.001542905 -0.005027310 0.003506848 0.002416015 -0.006821592 0.005332450 0.000990313 0.001456679 0.000830900 0.000372529 0.098107355 0.020444356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.168499559050 -713.168531890127 -0.000032331077 -713.168532167413 -0.000000277286 -713.168531851561 0.000000315852 -713.168532230705 -0.000000379145 -713.168532278695 -0.000000047989 -713.168532279116 -0.000000000421 -713.168532279150 -0.000000000034 -713.168532279144 0.000000000007 -713.168532279 9 7.012512541561e+02 -3.600649321378e+03 1.216378371305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 402653184 MDV= 294404239 LenX= 294404239 LenY= 294374557 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= 14706 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803239 -18.789262 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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 25 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|25 H 1S|2S 1.21706 0.79831 1.39903 0.90297 1.34898 0.49609 0.15436 0.51254 0.03126 0.01128 0.01673 1.13239 0.85933 0.94455 0.92907 0.99981 1.10247 1.30699 0.22219 0.33573 0.44093 1.13277 0.85882 0.98958 0.94146 1.34157 0.89227 1.04925 0.44236 0.19297 0.37658 1.13279 0.85878 0.99519 0.93145 1.16452 1.08637 1.02747 0.33623 0.28848 0.35725 1.15926 0.83095 0.83697 0.69811 0.97800 0.98967 1.10857 0.06778 0.05515 0.39756 1.15987 0.83018 0.89758 0.76826 0.97966 1.03572 0.87927 0.02078 0.17669 0.28346 1.15964 0.83052 0.89490 0.62509 0.99237 0.95269 0.97519 0.16869 0.02896 0.29953 1.17448 0.81408 0.75179 0.56249 0.74463 0.83787 0.93725 -0.01989 0.06159 0.11426 1.17427 0.81423 0.72683 0.61212 0.87784 0.93284 0.86033 0.09066 0.21296 0.09354 1.17429 0.81427 0.72226 0.63098 0.85160 0.88604 0.92181 0.07808 0.11429 0.21838 1.17427 0.81430 0.72526 0.61068 0.90151 0.89279 0.87468 0.15105 0.13650 0.09718 1.17444 0.81415 0.74737 0.61938 0.69470 0.96390 0.91772 0.05336 0.20697 0.11591 1.17440 0.81419 0.74037 0.65684 0.84926 0.80467 0.88787 0.12509 -0.09559 0.24881 1.17439 0.81429 0.78195 0.42331 0.89851 0.85320 0.82348 0.09187 0.10503 0.19949 1.17424 0.81420 0.76238 0.31401 0.82274 0.86103 0.91352 -0.04483 -0.00575 0.20286 0.51156 0.25449 0.50997 0.26263 0.51103 0.25283 0.51353 0.24947 0.51216 0.28164 0.51064 0.27660 0.51131 0.26888 0.51323 0.29402 0.51555 0.24873 0.50595 0.19838 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 Br O O O N N N C C C C C C C C H H H H H H H H H H 0.111393 -0.273465 -0.217643 -0.178530 -0.122004 -0.031484 0.072427 0.021451 -0.395626 -0.412000 -0.378223 -0.307899 -0.205902 -0.165515 0.185607 0.233949 0.227397 0.236142 0.237000 0.206197 0.212765 0.219814 0.192748 0.235727 0.295672 0.00000 -4.23889128e+00 8.43908507e-01 -2.49709187e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.7742 2.1450 -0.0635 10.9858 -109.5315 -98.5722 -94.4953 1.3214 1.7924 0.1323 -8.6652 2.2941 6.3711 1.3214 1.7924 0.1323 -186.6451 -53.9523 -11.2950 -23.9948 -18.9670 9.3177 -0.2604 -20.7918 0.9322 -4.5500 -4500.3598 -976.2978 -317.0746 -26.9641 -8.7883 -11.8752 -7.7192 -6.0877 -21.6019 -945.0859 -714.7747 -225.5866 -32.2210 3.8529 -16.3531 0 -713.1685323 8.298E-9 3.901E-5 -6.4423579,1.7056053,4.7367526,0.9823918,1.3326356,0.0983758 C01 [X(C8H10Br1N3O3)] -4.2388913 0.8439085 -0.0249709 @ 0.000008963 0.000009549 0.000009219 0.000002740 0.000024671 -0.000007312 0.000021296 -0.000004381 0.000012190 0.000033384 -0.000011878 -0.000017756 -0.000025917 -0.000137939 -0.000010389 0.000136736 0.000051391 0.000033383 0.000031420 0.000026347 -0.000024263 -0.000046078 -0.000030520 0.000061475 0.000056309 0.000019505 -0.000051995 -0.000025057 0.000037715 -0.000020526 -0.000044849 -0.000035603 -0.000041945 0.000084824 -0.000028621 -0.000007630 0.000017279 0.000034649 -0.000031899 -0.000091513 0.000049230 -0.000005731 -0.000136116 -0.000047390 0.000002466 0.000001182 0.000017429 0.000000224 -0.000019770 0.000004825 0.000012353 -0.000006094 -0.000002902 0.000006799 0.000002786 -0.000001771 0.000013237 -0.000001933 -0.000008254 0.000008320 0.000009060 -0.000002327 0.000032318 0.000011453 0.000020756 0.000011468 -0.000010294 0.000013092 0.000009926 -0.000011123 0.000000371 0.000008168 0.000001310 0.000002056 -0.000002100 266.0078999999999 AuxInfo=1/0/N:10,11,9,12,14,8,13,15,1,6,5,7,3,4,2/E:(13,14)/CRV:5.3,7.3,8.3,10.2,13.1,14.1/rA:25BrOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s2s5;s8;s9;s10;s2s11;s1s5;s5s6;s6s7s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000292771 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10BrN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.0078999999999 0 1 AuxInfo=1/0/N:10,11,9,12,14,8,13,15,1,6,5,7,3,4,2/E:(13,14)/CRV:5.3,7.3,8.3,10.2,13.1,14.1/rA:25BrOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s2s5;s8;s9;s10;s2s11;s1s5;s5s6;s6s7s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22255.inp" -scrdir="/scratch/" chk=000292771-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 000292771 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 79 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000208 0.000066 0.040900 0.009140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.990601e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.8511443083 171 395 171 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 25 25 25 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 0 266.0078999999999 AuxInfo=1/0/N:10,11,9,12,14,8,13,15,1,6,5,7,3,4,2/E:(13,14)/CRV:5.3,7.3,8.3,10.2,13.1,14.1/rA:25BrOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s2s5;s8;s9;s10;s2s11;s1s5;s5s6;s6s7s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643442 0.000000 3.178498 6.496687 0.000000 4.890378 6.676731 2.289172 0.000000 2.901350 2.326991 4.230379 4.551686 0.000000 4.191421 4.062786 3.627550 2.794839 2.269667 0.000000 3.608452 5.893011 1.298636 1.285932 3.650973 2.482943 0.000000 3.330840 1.461728 5.469602 6.017229 1.477379 3.686719 5.057151 0.000000 3.900356 2.483571 6.113694 6.716105 2.509659 4.475679 5.764954 1.543300 0.000000 5.001630 2.931306 7.541194 8.228680 3.851959 5.907431 7.254304 2.523625 1.547808 0.000000 5.983773 2.497058 8.345642 8.746033 4.262639 6.162472 7.885072 2.920546 2.540453 1.546881 0.000000 5.558107 1.483881 7.798711 8.134699 3.679547 5.539917 7.296788 2.430353 2.927091 2.530161 1.538754 0.000000 1.910428 3.644525 2.898024 3.687376 1.399134 2.305866 2.566444 2.578275 3.405302 4.800220 5.468911 4.918276 0.000000 4.085338 2.764019 4.510096 4.096076 1.399572 1.342763 3.564150 2.559619 3.408123 4.730569 4.850847 4.230266 2.249146 0.000000 3.051334 4.456319 2.346223 2.355549 2.228056 1.391602 1.453588 3.674231 4.458031 5.932938 6.467409 5.872147 1.407419 2.174030 0.000000 2.884292 2.119180 5.476084 6.372018 2.105924 4.339351 5.290585 1.111948 2.189815 2.805087 3.329278 2.706492 2.746756 3.379008 4.036637 0.000000 4.581608 2.743013 6.308609 6.570998 2.708260 4.218409 5.780451 2.164405 1.106504 2.192399 2.826413 3.334748 3.707392 3.162334 4.466758 3.090270 0.000000 3.340174 3.429774 5.643077 6.522198 2.789720 4.658661 5.486304 2.178752 1.105462 2.202865 3.510277 3.923865 3.233324 3.836455 4.348499 2.504813 1.788706 0.000000 5.691196 3.925434 8.161678 8.846296 4.676269 6.595703 7.896740 3.485992 2.185237 1.104373 2.195000 3.495321 5.549976 5.473191 6.627383 3.820501 2.513560 2.554793 0.000000 4.769685 3.366567 7.612685 8.564578 4.199561 6.405927 7.489713 2.812262 2.186004 1.109556 2.185061 2.826344 4.959340 5.286335 6.234403 2.637212 3.104044 2.508739 1.776787 0.000000 6.816525 3.443524 9.340998 9.822285 5.306966 7.249360 8.933631 3.909213 3.508239 2.198479 1.106514 2.170522 6.472070 5.933379 7.524613 4.125344 3.853702 4.366051 2.570013 2.498067 0.000000 6.539920 2.784074 8.600604 8.745985 4.470601 6.075975 8.006604 3.356321 2.835023 2.186549 1.106572 2.170895 5.760166 4.769125 6.577813 4.034651 2.672360 3.856042 2.505508 3.098590 1.785265 0.000000 5.349986 2.121069 7.848836 8.437694 4.003870 6.020996 7.500871 2.697946 3.346639 2.827441 2.192901 1.111978 5.048357 4.791771 6.142041 2.495881 4.026064 4.157907 3.848125 2.671013 2.498239 3.098734 0.000000 6.484690 2.054082 8.515809 8.633946 4.380641 5.960025 7.906513 3.334588 3.903924 3.506215 2.209269 1.101212 5.676414 4.656032 6.476768 3.670995 4.118632 4.947654 4.363608 3.860900 2.579345 2.493593 1.802154 0.000000 5.042813 2.528232 5.576282 4.954696 2.178959 2.167689 4.573435 2.851871 3.593203 4.706246 4.513126 3.896726 3.282713 1.084584 3.231342 3.801193 3.163025 4.264691 5.422361 5.397074 5.570490 4.250339 4.645410 4.111763 0.000000 C8H10BrN3O3 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 0 266.0078999999999 AuxInfo=1/0/N:10,11,9,12,14,8,13,15,1,6,5,7,3,4,2/E:(13,14)/CRV:5.3,7.3,8.3,10.2,13.1,14.1/rA:25BrOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s2s5;s8;s9;s10;s2s11;s1s5;s5s6;s6s7s13;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8078576 0.2822161 0.2240943 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= 5995 NPrTT= 30465 LenC2= 5453 LenP2D= 18639. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.73D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -712.810416505076 -712.798367045647 0.012049459429 -712.354584613574 0.443782432073 -712.858540417300 -0.503955803727 -712.892376948696 -0.033836531396 -713.041329606905 -0.148952658209 -713.116460768086 -0.075131161181 -713.165218961248 -0.048758193162 -713.167724062258 -0.002505101010 -713.168462922556 -0.000738860298 -713.168531580422 -0.000068657866 -713.168537576781 -0.000005996359 -713.168538782517 -0.000001205737 -713.168538868847 -0.000000086330 -713.168538889640 -0.000000020793 -713.168538890449 -0.000000000810 -713.168538890640 -0.000000000190 -713.168538890711 -0.000000000071 -713.168538890710 0.000000000002 -713.168538891 19 7.012513695879e+02 -3.600649447768e+03 1.216378394981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793364. IVT= 108655 IEndB= 108655 NGot= 402653184 MDV= 294403959 LenX= 294403959 LenY= 294374277 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=110692351. 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 3.74D+02 1.19D+01. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 7.10D+02 1.05D+01. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 3.47D+00 4.46D-01. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 6.96D-03 1.00D-02. 55 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 7.36D-07 7.35D-05. 14 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 5.88D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 9.70D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.388 5.304 146.743 -4.859 -2.613 77.111 288.377 22.113 358.802 -13.940 -16.386 120.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1196S Mon Apr 9 18:48:31 2018 -18.80323 -18.78926 -18.78701 -14.20497 -14.10408 -14.02810 -10.03187 -10.02416 -9.99596 -9.98758 -9.97493 -9.93366 -9.93073 -9.92686 -1.09995 -0.99952 -0.96908 -0.94293 -0.86076 -0.80285 -0.75972 -0.73787 -0.73240 -0.66431 -0.63702 -0.61217 -0.56599 -0.54644 -0.53388 -0.51104 -0.47509 -0.46924 -0.46150 -0.45360 -0.44199 -0.43832 -0.42049 -0.41968 -0.41719 -0.40836 -0.39052 -0.36142 -0.35373 -0.33079 -0.32679 -0.31652 -0.30357 -0.29393 -0.28009 -0.25487 -0.25307 -0.24438 -0.24265 -0.23819 -0.22366 -0.12509 -0.07865 -0.05387 0.00188 0.01349 0.02919 0.03104 0.04055 0.05750 0.07174 0.08197 0.08694 0.09023 0.10023 0.10558 0.10850 0.12045 0.13156 0.13912 0.14411 0.14625 0.16319 0.16893 0.17743 0.18276 0.18995 0.19381 0.20536 0.21924 0.22990 0.23822 0.25327 0.26521 0.27173 0.28020 0.29252 0.29401 0.29970 0.31495 0.31855 0.33232 0.34414 0.35601 0.35877 0.37202 0.38325 0.38397 0.39002 0.41479 0.42226 0.43673 0.44583 0.44944 0.45473 0.46707 0.48927 0.50369 0.51993 0.52904 0.54862 0.55586 0.57625 0.60597 0.61434 0.63967 0.65335 0.68734 0.69402 0.74167 0.75794 0.76253 0.79738 0.81373 0.83229 0.83542 0.85271 0.87933 0.89419 0.91925 0.93822 0.94862 0.95868 0.97730 1.01933 1.02740 1.06853 1.07485 1.10427 1.12820 1.15709 1.18077 1.18326 1.20210 1.30940 1.34300 1.38789 1.42565 1.45970 1.57169 1.74470 1.75179 8.49968 22.32404 22.40298 22.44859 22.50985 22.54765 22.61668 22.61898 22.63330 31.33495 31.43048 31.51920 41.46480 41.52039 41.55871 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 Br O O O N N N C C C C C C C C H H H H H H H H H H 0.111368 -0.273526 -0.217678 -0.178527 -0.122012 -0.031442 0.072435 0.021507 -0.395554 -0.412109 -0.378321 -0.307740 -0.205913 -0.165575 0.185602 0.233997 0.227377 0.236149 0.237019 0.206228 0.212790 0.219836 0.192707 0.235696 0.295685 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 O O O N N N C C C C C C C C 0.111368 -0.273526 -0.217678 -0.178527 -0.122012 -0.031442 0.072435 0.255504 0.067973 0.031138 0.054305 0.120663 -0.205913 0.130111 0.185602 0.00000 4.15071756e+00 1.20038414e+00 1.09477470e-01 1.76387771e+02 5.30449921e+00 1.46743188e+02 -4.85857792e+00 -2.61323968e+00 7.71105350e+01 -5.2144 -0.0005 -0.0002 0.0006 6.5586 8.2365 31.2086 38.0413 48.4908 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0914 37.8776 48.3955 71.2488 133.4665 142.4479 178.5035 231.0838 233.6133 237.2190 298.8553 309.1800 345.8277 397.2334 438.4288 447.9405 501.1882 529.5843 589.4867 610.9912 643.1287 719.8465 742.0750 767.4512 804.9480 817.0602 834.1710 864.8952 882.1765 930.7893 949.0484 992.7478 1023.2637 1045.9866 1061.9927 1093.1536 1123.4099 1163.6598 1169.9207 1191.5262 1215.9065 1231.4209 1252.2266 1268.5853 1281.8861 1307.5966 1330.1279 1340.2077 1347.0945 1348.3293 1362.5943 1368.9003 1380.6609 1431.8325 1449.1962 1455.4687 1459.6588 1460.9747 1475.9519 2953.8013 2958.1531 2979.5478 2996.6089 3001.3047 3054.2833 3060.8520 3069.9436 3096.5846 3274.1304 11.3114 4.3851 6.2445 4.7739 12.3075 6.8670 4.8685 2.2637 7.3149 6.9336 3.4474 8.8884 2.9632 4.7623 4.0260 4.3068 6.2902 1.7890 7.6934 12.3450 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