Gaussian 09 GINC-KIMIK2026 CBGUSER 000242554 EM64L-G09RevD.01 17-Jan-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 278.0598999999998 0 1 AuxInfo=1/0/N:16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s4;s9;s10;s11;s12;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21219.inp" -scrdir="/scratch/" chk=000242554.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 000242554 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 4 17 13 17 26 5 7 18 6 9 8 10 8 11 12 13 19 14 20 15 21 16 22 14 23 16 24 25 27 1.972 1.2122 1.431 1.4126 1.0222 1.5122 1.509 1.112 1.4296 1.3804 1.4688 1.3869 1.4309 1.3834 1.3863 1.4154 1.0966 1.4025 1.0887 1.4083 1.0886 1.4076 1.0867 1.4082 1.0874 1.3942 1.089 1.0894 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 13 13 17 1 1 1 5 5 7 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 11 11 16 12 12 15 2 2 3 3 3 3 4 4 4 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 16 16 16 17 17 17 17 26 26 5 7 18 7 18 18 6 9 9 8 10 10 8 11 11 7 12 12 13 19 19 14 20 20 15 21 21 16 22 22 9 14 14 13 23 23 16 24 24 15 25 25 3 27 27 126.5142 115.42 118.0642 110.8673 111.0277 105.8414 103.4582 112.7296 113.0523 109.7987 128.5518 121.6443 108.4782 120.1143 131.4074 109.9323 129.1592 120.9074 108.3269 131.2339 120.4387 117.7 121.3664 120.9303 119.0022 120.9035 120.0943 118.2969 121.1494 120.5501 118.3899 121.1478 120.4622 121.5278 117.3851 121.0865 120.4521 118.8935 120.6544 120.9158 119.1767 119.9072 121.0504 119.1596 119.7899 123.357 124.0312 112.6117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 17 17 26 26 13 13 26 26 1 1 7 7 18 18 1 1 5 5 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 3 3 9 9 11 11 24 24 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 9 14 9 14 2 27 2 27 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 19 13 19 7 12 7 12 14 20 14 20 6 12 6 12 15 21 15 21 16 22 16 22 3 14 3 14 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12 25 -5.5451 174.7398 174.9346 -4.7805 -0.506 179.654 179.003 -0.837 119.7983 -61.033 0.7154 179.884 -121.7492 57.4194 -119.7027 60.6882 -0.7304 179.6604 121.5191 -58.0901 -0.4527 179.4847 -179.6891 0.2484 -179.1513 1.4996 -0.0701 -179.4192 -0.0228 179.7502 -179.9507 -0.1777 -0.2251 179.8019 179.6958 -0.2772 0.4909 -179.3111 -179.8623 0.3357 179.2058 -1.4769 -0.366 178.9513 -179.8612 0.2544 -0.1111 -179.9955 -179.8278 -0.1232 -0.4757 179.2289 0.0351 -179.9534 -179.9916 0.0199 0.1873 179.9616 -179.1342 0.64 -0.0669 -179.9379 179.8183 -0.0527 179.8599 -0.1518 0.1435 -179.8683 0.0302 179.9004 -179.7424 0.1278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 7381 NPrTT= 37773 LenC2= 6727 LenP2D= 22843. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.84D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00548 0.01225 0.01346 0.01404 0.01523 0.01539 0.01572 0.01705 0.01749 0.01826 0.01986 0.02017 0.02041 0.02081 0.02084 0.02136 0.02137 0.02164 0.02171 0.02177 0.02188 0.03492 0.07133 0.07441 0.09590 0.13355 0.13914 0.14522 0.15996 0.15999 0.16000 0.16000 0.16000 0.16007 0.16008 0.16434 0.21998 0.22191 0.22452 0.22665 0.23443 0.23834 0.24081 0.24544 0.24709 0.24992 0.29638 0.30559 0.32354 0.32506 0.32977 0.34666 0.34874 0.34918 0.34962 0.34977 0.35088 0.35172 0.35318 0.36270 0.38607 0.40555 0.41186 0.41580 0.43084 0.43679 0.44000 0.44476 0.45317 0.46386 0.46902 0.47370 0.48224 0.50460 0.85659 RFO step: Lambda=-5.35911852D-08. 1 2 0.00033273 0.00000008 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.92320 2.38069 2.69299 2.62938 1.93477 2.86337 2.86020 2.08019 2.69790 2.64782 2.79068 2.66391 2.70097 2.65336 2.66454 2.69179 2.06325 2.66477 2.06931 2.67911 2.07001 2.67632 2.07054 2.69069 2.07432 2.67783 2.06982 2.07063 2.10583 2.24833 2.01879 2.01606 1.93862 1.93998 1.75742 1.81692 2.00429 2.01065 1.90672 2.24341 2.13289 1.89852 2.08718 2.29731 1.90996 2.26146 2.11168 1.89260 2.29146 2.09893 2.05639 2.13419 2.09244 2.07686 2.11522 2.09109 2.07139 2.10705 2.10454 2.07204 2.11281 2.09832 2.13470 2.04776 2.10072 2.11229 2.08602 2.08488 2.10310 2.09125 2.08883 2.10924 2.08851 2.08544 2.20396 2.14051 1.93871 -0.03717 3.10664 3.10832 -0.03106 -0.00294 3.13996 3.13477 -0.00551 2.07833 -1.08247 -0.01092 3.11146 -2.22530 0.89708 -2.07863 1.07758 0.00970 -3.11727 2.22010 -0.90687 0.00828 3.13170 -3.11555 0.00786 -3.12689 0.03409 -0.00673 -3.12894 -0.00199 3.11804 -3.12244 -0.00240 -0.00220 -3.13884 3.11636 -0.02027 -0.00511 -3.12795 3.12334 0.00050 3.12507 -0.03841 -0.00045 3.11926 -3.11940 0.01838 -0.00148 3.13629 -3.13912 0.00019 -0.01643 3.12288 -0.00419 3.13985 3.13252 -0.00663 0.00141 3.13835 -3.11833 0.01861 0.00245 -3.13874 -3.13535 0.00664 -3.13849 0.00066 0.00527 -3.13876 -0.00245 3.13874 -3.13940 0.00179 0.00003 -0.00003 -0.00008 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00003 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00002 0.00004 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00007 -0.00007 0.00007 -0.00001 -0.00006 -0.00003 0.00001 0.00000 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00009 0.00008 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00002 0.00014 -0.00012 -0.00009 -0.00007 -0.00009 -0.00008 0.00012 -0.00003 0.00012 -0.00003 -0.00024 -0.00018 -0.00017 -0.00011 -0.00024 -0.00018 0.00025 0.00020 0.00017 0.00012 0.00024 0.00019 0.00012 0.00007 0.00006 0.00001 -0.00010 -0.00006 -0.00003 0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00000 0.00003 -0.00005 -0.00002 -0.00010 -0.00007 -0.00006 -0.00003 0.00009 0.00004 0.00004 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00005 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00004 0.00005 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00023 -0.00004 -0.00014 0.00008 0.00002 -0.00003 -0.00002 -0.00001 -0.00006 0.00002 -0.00006 0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00005 0.00011 0.00014 -0.00024 -0.00010 -0.00007 -0.00019 -0.00003 0.00021 0.00016 0.00002 -0.00006 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00008 -0.00007 0.00000 0.00009 -0.00009 0.00001 0.00006 -0.00007 -0.00006 0.00009 -0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00007 0.00009 0.00000 -0.00007 0.00007 0.00011 -0.00006 -0.00005 -0.00053 -0.00068 -0.00039 -0.00054 0.00016 0.00017 0.00002 0.00003 0.00004 -0.00007 0.00019 0.00008 -0.00013 -0.00024 -0.00002 0.00014 -0.00019 -0.00003 0.00017 0.00033 -0.00013 -0.00012 -0.00003 -0.00002 0.00019 -0.00008 0.00007 -0.00020 0.00001 0.00002 0.00000 0.00001 -0.00008 0.00003 -0.00007 0.00004 0.00011 0.00011 -0.00003 -0.00004 -0.00023 -0.00002 -0.00006 0.00016 0.00005 -0.00002 0.00006 -0.00001 -0.00018 -0.00003 0.00009 0.00024 0.00012 0.00017 0.00002 0.00006 0.00013 0.00015 -0.00008 -0.00007 0.00001 -0.00008 0.00008 -0.00001 0.00007 0.00003 -0.00007 -0.00011 -0.00011 -0.00002 -0.00013 -0.00004 0.00039 -0.00006 -0.00019 0.00009 0.00002 0.00000 0.00001 -0.00004 -0.00006 0.00004 -0.00004 0.00007 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00000 0.00004 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00013 0.00004 0.00021 -0.00025 -0.00015 -0.00010 -0.00018 -0.00003 0.00025 0.00020 0.00002 -0.00006 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00011 -0.00011 0.00001 0.00012 -0.00013 0.00002 0.00008 -0.00010 -0.00015 0.00017 -0.00002 0.00003 -0.00006 0.00003 -0.00002 -0.00011 0.00013 -0.00001 -0.00010 0.00011 0.00009 0.00008 -0.00017 -0.00062 -0.00075 -0.00048 -0.00061 0.00028 0.00014 0.00014 0.00000 -0.00020 -0.00024 0.00002 -0.00002 -0.00037 -0.00042 0.00023 0.00035 -0.00002 0.00009 0.00041 0.00052 -0.00002 -0.00005 0.00003 -0.00001 0.00009 -0.00014 0.00004 -0.00019 0.00000 -0.00002 0.00004 0.00002 -0.00008 0.00006 -0.00012 0.00002 0.00001 0.00003 -0.00009 -0.00007 -0.00014 0.00002 -0.00002 0.00014 0.00010 -0.00001 0.00007 -0.00004 -0.00013 0.00001 0.00009 0.00023 0.00012 0.00017 -0.00001 0.00004 0.00010 0.00011 -0.00006 -0.00005 0.00001 -0.00007 0.00012 0.00004 0.00004 -0.00001 -0.00009 -0.00014 -0.00010 -0.00002 -0.00010 -0.00002 3.92359 2.38062 2.69280 2.62947 1.93479 2.86336 2.86021 2.08015 2.69784 2.64786 2.79063 2.66398 2.70094 2.65334 2.66455 2.69177 2.06326 2.66477 2.06932 2.67917 2.07001 2.67636 2.07055 2.69070 2.07433 2.67782 2.06983 2.07063 2.10595 2.24837 2.01900 2.01581 1.93846 1.93987 1.75724 1.81689 2.00454 2.01085 1.90673 2.24336 2.13294 1.89853 2.08714 2.29733 1.90996 2.26144 2.11169 1.89260 2.29148 2.09891 2.05639 2.13416 2.09248 2.07686 2.11533 2.09098 2.07140 2.10717 2.10442 2.07206 2.11290 2.09822 2.13455 2.04793 2.10070 2.11231 2.08596 2.08491 2.10308 2.09115 2.08895 2.10923 2.08841 2.08555 2.20404 2.14060 1.93854 -0.03779 3.10589 3.10784 -0.03167 -0.00266 3.14011 3.13491 -0.00551 2.07813 -1.08271 -0.01090 3.11144 -2.22567 0.89667 -2.07840 1.07793 0.00968 -3.11718 2.22051 -0.90635 0.00827 3.13165 -3.11553 0.00786 -3.12680 0.03395 -0.00669 -3.12912 -0.00199 3.11802 -3.12240 -0.00239 -0.00228 -3.13877 3.11625 -0.02025 -0.00510 -3.12791 3.12325 0.00043 3.12492 -0.03840 -0.00047 3.11940 -3.11930 0.01836 -0.00141 3.13625 -3.13924 0.00020 -0.01634 3.12311 -0.00406 3.14003 3.13251 -0.00659 0.00151 3.13846 -3.11839 0.01856 0.00246 -3.13881 -3.13523 0.00668 -3.13845 0.00065 0.00518 -3.13891 -0.00255 3.13873 -3.13950 0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.002014 0.000333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.964955e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 4 17 13 17 26 5 7 18 6 9 8 10 8 11 12 13 19 14 20 15 21 16 22 14 23 16 24 25 27 2.0761 1.2598 1.4251 1.3914 1.0238 1.5152 1.5136 1.1008 1.4277 1.4012 1.4768 1.4097 1.4293 1.4041 1.41 1.4244 1.0918 1.4101 1.095 1.4177 1.0954 1.4162 1.0957 1.4238 1.0977 1.417 1.0953 1.0957 1.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 13 13 17 1 1 1 5 5 7 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 11 11 16 12 12 15 2 2 3 3 3 3 4 4 4 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 16 16 16 17 17 17 17 26 26 5 7 18 7 18 18 6 9 9 8 10 10 8 11 11 7 12 12 13 19 19 14 20 20 15 21 21 16 22 22 9 14 14 13 23 23 16 24 24 15 25 25 3 27 27 128.82 115.6681 115.5116 111.0745 111.1524 100.6926 104.1019 114.8371 115.2019 109.2468 128.5382 122.2058 108.777 119.5866 131.626 109.4324 129.5723 120.9901 108.438 131.2912 120.2598 117.8226 122.2802 119.888 118.9955 121.1933 119.8106 118.6818 120.7249 120.5813 118.7192 121.0554 120.225 122.3094 117.328 120.3625 121.0252 119.52 119.4546 120.4985 119.8199 119.6811 120.8504 119.6626 119.487 126.2774 122.6424 111.0802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 17 17 26 26 13 13 26 26 1 1 7 7 18 18 1 1 5 5 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 3 3 9 9 11 11 24 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 13 13 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 9 14 9 14 2 27 2 27 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 19 13 19 7 12 7 12 14 20 14 20 6 12 6 12 15 21 15 21 16 22 16 22 3 14 3 14 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12 -2.1295 177.9976 178.0934 -1.7796 -0.1684 179.9067 179.6091 -0.3159 119.0797 -62.0209 -0.6258 178.2736 -127.5002 51.3991 -119.0968 61.7407 0.5559 -178.6066 127.2025 -51.96 0.4745 179.4329 -178.5081 0.4504 -179.1574 1.9533 -0.3855 -179.2748 -0.1143 178.6505 -178.9026 -0.1378 -0.1262 -179.842 178.5545 -1.1612 -0.2926 -179.2181 178.9544 0.0289 179.0531 -2.2008 -0.0256 178.7205 -178.7283 1.0528 -0.0849 179.6962 -179.858 0.0111 -0.9411 178.9281 -0.2399 179.9002 179.4799 -0.38 0.0805 179.8143 -178.6674 1.0664 0.1406 -179.8364 -179.6424 0.3806 -179.8224 0.0376 0.3021 -179.8379 -0.1402 179.8368 -179.8744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.0598999999998 AuxInfo=1/0/N:16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s4;s9;s10;s11;s12;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.252164 0.000000 5.752151 2.312609 0.000000 1.971997 4.995921 5.083600 0.000000 2.880933 4.140890 3.719344 1.512158 0.000000 3.866776 5.233906 4.218299 2.407284 1.429645 0.000000 2.881188 6.361621 6.076950 1.508974 2.371864 2.350849 0.000000 3.868422 6.468918 5.665671 2.407584 2.352117 1.468830 1.430851 0.000000 3.476918 2.810362 2.483855 2.606525 1.380409 2.453605 3.729059 3.668416 0.000000 5.039658 5.306300 3.723160 3.719532 2.440733 1.386942 3.714328 2.603054 2.849844 0.000000 3.486332 7.602592 7.450407 2.612897 3.734413 3.666081 1.383400 2.448390 5.066174 4.981358 0.000000 5.044361 7.786733 6.782202 3.720403 3.713993 2.600677 2.445185 1.386283 4.983015 3.299916 2.843772 0.000000 4.754004 2.933906 1.431038 3.849354 2.392767 2.788636 4.703589 4.234865 1.415401 2.439663 6.085213 5.363567 0.000000 5.402915 4.318905 2.425872 4.279831 2.784234 2.403480 4.699698 3.827891 2.458613 1.402470 6.051616 4.679484 1.408228 0.000000 4.759084 8.755535 8.329331 3.851123 4.705649 4.232569 2.396678 2.785973 6.083625 5.363212 1.408269 2.439186 6.913877 6.613507 0.000000 5.399620 8.833362 8.043420 4.273249 4.696532 3.825191 2.780455 2.399738 6.048684 4.682616 2.438141 1.407607 6.613298 6.042019 1.394202 0.000000 5.929401 1.212243 1.412608 5.520125 4.390516 5.216974 6.740177 6.589355 3.014667 4.970291 8.062216 7.817095 2.539487 3.768578 9.095231 8.988551 0.000000 2.514492 4.960727 5.389594 1.112048 2.196075 3.193629 2.197227 3.195498 2.979413 4.434075 2.996408 4.437177 4.284520 4.869104 4.294638 4.866660 5.635705 0.000000 3.359145 2.102492 2.741635 2.904216 2.164268 3.454587 4.278395 4.514163 1.096642 3.946437 5.510188 5.877839 2.191260 3.454195 6.675069 6.825946 2.717910 3.016433 0.000000 5.899111 6.337516 4.589187 4.565281 3.436006 2.158688 4.252155 2.922404 3.938545 1.088712 5.369385 3.144335 3.425600 2.164128 5.473740 4.545929 5.909910 5.301172 5.035126 0.000000 3.368764 7.817901 7.970879 2.909282 4.282292 4.507348 2.157948 3.442720 5.508318 5.871333 1.088574 3.932257 6.675045 6.827065 2.174084 3.423890 8.419873 3.037950 5.755450 6.356085 0.000000 5.903234 8.132885 6.839221 4.565803 4.251783 2.921763 3.439179 2.158979 5.374150 3.147115 3.930448 1.086714 5.476534 4.542634 3.422220 2.171012 8.003228 5.302375 6.366520 2.640213 5.018899 0.000000 6.446341 4.841139 2.642227 5.365499 3.871616 3.383654 5.721257 4.736388 3.444812 2.150129 7.049676 5.411688 2.174163 1.087383 7.509823 6.809981 4.051732 5.940969 4.354739 2.473802 7.865624 5.085270 0.000000 5.472194 9.725747 9.392377 4.758118 5.735599 5.319879 3.382046 3.874967 7.105797 6.447210 2.159763 3.422717 7.983204 7.702549 1.089045 2.154972 10.118658 5.095230 7.636026 6.520499 2.492554 4.316939 8.595331 0.000000 6.444335 9.851208 8.939608 5.361496 5.723336 4.740799 3.869830 3.385293 7.053692 5.424320 3.421759 2.159301 7.518038 6.818154 2.154038 1.089429 9.948952 5.939996 7.870688 5.099032 4.318808 2.489399 7.488708 2.478448 0.000000 6.628005 3.196745 1.022201 5.916268 4.476756 4.718191 6.775226 6.186919 3.367309 3.939631 8.158383 7.176171 2.085325 2.540310 8.928688 8.504000 2.097383 6.284060 3.745391 4.622665 8.758574 7.082258 2.312447 10.008577 9.329162 0.000000 6.974220 2.045928 2.100725 6.622261 5.466760 6.212015 7.826742 7.617329 4.098070 5.820539 9.156947 8.805810 3.454464 4.518360 10.169482 10.015135 1.103863 6.730856 3.810257 6.682138 9.522815 8.921040 4.572783 11.201189 10.952412 2.320923 0.000000 0.5637835 0.2651330 0.1882671 -9.92157 -9.91992 -9.91845 -9.91815 -9.91749 -9.91654 -9.91024 -9.90960 -9.90930 -9.90809 -9.90737 -0.99128 -0.87345 -0.82861 -0.78156 -0.76193 -0.72393 -0.69976 -0.68882 -0.66597 -0.62628 -0.60371 -0.56327 -0.55694 -0.53355 -0.52440 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21431 0.77413 1.36397 1.15835 1.13240 0.55324 0.36330 0.33858 0.03066 0.02448 0.02336 1.13245 0.85927 0.97266 0.84324 1.30172 1.09661 1.01223 0.40144 0.23293 0.36066 1.15919 0.83110 0.82595 0.74708 0.96488 0.99437 1.14719 0.12826 0.16910 0.46835 1.17438 0.81391 0.70627 0.94533 0.90479 0.84475 0.84828 0.23113 0.13045 0.25513 1.17435 0.81365 0.75323 0.40178 0.93697 0.88627 0.78007 -0.15754 -0.18721 0.20384 1.17430 0.81370 0.75417 0.44009 0.91228 0.92680 0.79026 -0.05992 -0.15149 0.20367 1.17434 0.81372 0.75511 0.37507 0.91442 0.90239 0.78931 -0.12381 -0.15619 0.19489 1.17433 0.81369 0.75649 0.42783 0.92290 0.91977 0.77904 -0.06926 -0.12293 0.20214 1.17427 0.81387 0.74472 0.61580 0.93683 0.94515 0.77096 0.10303 0.20068 0.21743 1.17432 0.81401 0.74881 0.54264 0.92366 0.94404 0.77306 0.09735 0.14543 0.23369 1.17434 0.81398 0.75152 0.55959 0.92619 0.94977 0.76122 0.03185 0.19758 0.22792 1.17432 0.81401 0.74965 0.53954 0.92284 0.94412 0.77435 0.05203 0.19686 0.24088 1.17438 0.81404 0.76554 0.30756 0.80478 0.95607 0.81595 -0.08904 -0.24271 0.19423 1.17431 0.81408 0.74675 0.55122 0.92904 0.91372 0.79847 0.18006 0.10881 0.25815 1.17438 0.81413 0.75581 0.51230 0.93967 0.91732 0.76458 0.13545 -0.01327 0.23943 1.17439 0.81410 0.75650 0.51349 0.93256 0.92667 0.75770 0.08632 0.03429 0.23553 1.17451 0.81426 0.79871 0.36539 0.94478 0.83969 0.74498 0.13809 0.09535 0.15728 0.50237 0.17770 0.50064 0.17091 0.51874 0.23421 0.51764 0.22437 0.52005 0.23431 0.51904 0.25270 0.51858 0.24841 0.51878 0.24997 0.49693 0.20325 0.51537 0.30154 0.4381 -4.8713 -0.3601 4.9042 -86.7855 -103.2070 -112.1339 -15.0273 4.9009 -4.2472 13.9233 -2.4982 -11.4251 -15.0273 4.9009 -4.2472 44.0015 -117.7700 -27.7852 -10.3882 -97.5581 6.6531 10.6433 -18.7018 -6.3707 8.0018 -3983.5714 -1629.0971 -263.5303 -253.9218 100.8817 4.2719 -89.5763 10.9956 -67.4871 -1049.6806 -913.7339 -320.6290 -30.3441 29.9764 19.0376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.0598999999998 AuxInfo=1/0/N:16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s4;s9;s10;s11;s12;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.422931 0.000000 5.851315 2.365903 0.000000 2.076068 5.166895 5.115331 0.000000 2.977963 4.304790 3.746647 1.515228 0.000000 3.946320 5.394711 4.250737 2.400068 1.427668 0.000000 2.978029 6.542750 6.120710 1.513552 2.388369 2.357724 0.000000 3.949886 6.643301 5.706250 2.402740 2.361429 1.476763 1.429292 0.000000 3.576071 2.947413 2.495949 2.627678 1.401164 2.476644 3.764724 3.700808 0.000000 5.132095 5.444844 3.740338 3.733268 2.452096 1.409678 3.743712 2.633194 2.870744 0.000000 3.592173 7.801599 7.514253 2.640080 3.771478 3.693825 1.404097 2.465968 5.121226 5.030851 0.000000 5.142251 7.981538 6.841375 3.739568 3.745798 2.630032 2.462141 1.410013 5.037269 3.343617 2.862820 0.000000 4.853408 3.031651 1.425068 3.877867 2.419782 2.827374 4.749726 4.281319 1.424432 2.466894 6.151424 5.430075 0.000000 5.494890 4.429079 2.433353 4.296805 2.798137 2.429580 4.732983 3.861683 2.471177 1.410138 6.105419 4.729838 1.423850 0.000000 4.866728 8.967223 8.405227 3.886468 4.753770 4.275281 2.427386 2.820515 6.151389 5.426378 1.417722 2.464150 6.994495 6.681297 0.000000 5.509534 9.042369 8.112886 4.307233 4.740647 3.863146 2.810807 2.431669 6.113973 4.735431 2.461125 1.416248 6.689388 6.101395 1.417047 0.000000 6.060928 1.259805 1.391410 5.602273 4.455746 5.270803 6.824663 6.657206 3.061295 4.994492 8.169193 7.899470 2.540245 3.771530 9.207692 9.087524 0.000000 2.523852 5.118865 5.423901 1.100789 2.215595 3.232314 2.218436 3.236198 2.993122 4.493966 3.018383 4.502785 4.322872 4.919122 4.341273 4.934527 5.718742 0.000000 3.465850 2.231748 2.742382 2.940231 2.188465 3.475231 4.321698 4.547780 1.091825 3.962398 5.573902 5.933500 2.184272 3.457952 6.748629 6.895780 2.771842 3.021892 0.000000 5.996822 6.474704 4.606051 4.587162 3.454898 2.187529 4.289920 2.962580 3.965688 1.095034 5.426783 3.194522 3.455068 2.173221 5.545376 4.604506 5.927996 5.375965 5.057288 0.000000 3.463108 8.008343 8.031760 2.936878 4.317223 4.533964 2.177849 3.461679 5.558552 5.920780 1.095402 3.958079 6.736629 6.879123 2.188613 3.455586 8.529219 3.035053 5.816386 6.414983 0.000000 6.003054 8.323307 6.897572 4.588812 4.285059 2.954742 3.462423 2.186916 5.429458 3.189188 3.958462 1.095682 5.543501 4.592691 3.455415 2.183707 8.076592 5.378946 6.421391 2.688152 5.053725 0.000000 6.543140 4.920352 2.636159 5.393291 3.895758 3.424580 5.768387 4.786777 3.460557 2.172270 7.117887 5.478921 2.183884 1.097681 7.594002 6.885640 4.024108 6.003179 4.357456 2.495388 7.931464 5.152806 0.000000 5.586230 9.945593 9.475495 4.804848 5.792009 5.369033 3.422202 3.915745 7.181362 6.516195 2.180366 3.451177 8.070637 7.776516 1.095303 2.178261 10.241128 5.146211 7.719251 6.597410 2.519758 4.352493 8.685470 0.000000 6.556567 10.066600 9.016731 5.401808 5.774502 4.788055 3.906459 3.426245 7.126423 5.485950 3.448579 2.177693 7.602539 6.886569 2.176511 1.095728 10.051856 6.016557 7.946909 5.167141 4.354439 2.510092 7.574608 2.498758 0.000000 6.738073 3.226000 1.023838 5.947475 4.503572 4.750966 6.818718 6.227609 3.382006 3.953389 8.222268 7.233671 2.083998 2.545537 9.004560 8.571444 2.052164 6.319363 3.749354 4.633470 8.820470 7.138138 2.297926 10.091307 9.404460 0.000000 7.128526 2.084076 2.071998 6.711032 5.528068 6.248164 7.908462 7.670017 4.145681 5.812219 9.264183 8.865717 3.440209 4.487301 10.274511 10.096088 1.114355 6.825879 3.882298 6.658393 9.640783 8.963466 4.495029 11.318244 11.033301 2.236179 0.000000 0.5393997 0.2569492 0.1819756 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7381 NPrTT= 37773 LenC2= 6713 LenP2D= 22716. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 3.05D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -681.722766695540 -681.666691930343 0.056074765197 -681.885868642490 -0.219176712147 -681.875549572328 0.010319070162 -681.959859763950 -0.084310191622 -681.979336564398 -0.019476800449 -681.979975256490 -0.000638692092 -681.980184947058 -0.000209690568 -681.980200307856 -0.000015360798 -681.980201615645 -0.000001307789 -681.980201856489 -0.000000240844 -681.980201877032 -0.000000020543 -681.980201878224 -0.000000001192 -681.980201878492 -0.000000000268 -681.980201878485 0.000000000007 -681.980201878482 0.000000000003 -681.980201878 16 6.704023769669e+02 -3.680433377004e+03 1.278854896981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.72373359e-01 -1.91650411e+00 -1.41687800e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002743601 0.019191911 0.014662253 -0.013441807 0.066324149 -0.016870403 0.003574748 0.004569306 -0.000706520 0.000122346 -0.010841635 -0.017490229 -0.011564155 -0.008003778 -0.001125837 -0.008229310 0.016334403 -0.002257459 0.008537788 -0.007664859 -0.000368935 0.012217766 0.012104202 -0.001427898 0.008192533 0.011969032 -0.002080439 0.002667137 -0.011212724 0.001923154 -0.005972431 0.006048300 -0.002124747 -0.006941047 -0.008092437 0.001193930 0.018348988 0.002210922 -0.000156703 -0.002829997 -0.004243719 0.000737953 -0.009053367 0.010773593 -0.001688130 -0.004071197 -0.013198085 0.001858227 0.002941622 -0.065510175 0.016237631 -0.000218233 -0.000241455 0.006417933 -0.001080647 -0.005045076 0.000613607 -0.001387947 -0.004258926 0.000500077 -0.000662704 0.004536729 -0.000372090 0.000311118 -0.006023694 0.000760267 0.005107988 -0.004509000 0.000715031 -0.004443275 0.000963675 -0.000213045 -0.003870321 -0.002180930 0.000310916 0.003086838 0.000427002 -0.000227542 0.005913962 -0.004426733 0.001178998 0.066324149 0.012693503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -681.990199431348 -681.990227021805 -0.000027590458 -681.990221208030 0.000005813775 -681.990227646665 -0.000006438635 -681.990227858828 -0.000000212163 -681.990227873061 -0.000000014232 -681.990227874274 -0.000000001213 -681.990227874338 -0.000000000063 -681.990227874337 0.000000000000 -681.990227874349 -0.000000000012 -681.990227874 10 6.697420821706e+02 -3.655367956066e+03 1.266605816366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755512 -14.061553 -10.013367 -9.971466 -9.969474 -9.929330 -9.928168 -9.926137 -9.925984 -9.925311 -9.924939 -9.918139 -9.917534 -9.917427 -9.916319 -9.915730 -0.964308 -0.880996 -0.826808 -0.780223 -0.752367 -0.721958 -0.698315 -0.688083 -0.670214 -0.628993 -0.609382 -0.565645 -0.560187 -0.534709 -0.526151 -0.500942 -0.476277 -0.459551 -0.444306 -0.424750 -0.407162 -0.404874 -0.398540 -0.395592 -0.390269 -0.382015 -0.372853 -0.364474 -0.346741 -0.336624 -0.330617 -0.326840 -0.311885 -0.307455 -0.290310 -0.250515 -0.245232 -0.237485 -0.234791 -0.227606 -0.218930 -0.196846 -0.099744 -0.075769 -0.045932 -0.040538 -0.016052 0.002538 0.034698 0.045411 0.053994 0.059678 0.080394 0.087312 0.094483 0.106989 0.117124 0.120090 0.124398 0.130043 0.134986 0.144078 0.154631 0.163758 0.178407 0.186983 0.201003 0.207185 0.216654 0.231564 0.236761 0.240062 0.249589 0.251584 0.267674 0.269089 0.275833 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15.954848 15.955848 15.954692 15.954619 15.952727 15.956184 2.499865 2.107334 1.446282 1.535428 1.270367 1.275763 1.329768 1.595259 1.701813 1.480678 1.643652 1.466917 1.563373 1.439068 1.526346 1.401757 1.121254 1.457077 1.356459 1.418450 1.314637 1.154249 1.282118 1.295930 1.299434 1.433509 1.283428 2.139005 1.599560 1.187439 1.209358 1.184460 1.463474 1.418829 1.434833 0.948266 1.400640 0.900484 0.953803 1.023322 2.315017 1.464258 1.347502 1.538169 1.697852 1.609085 1.406535 1.741959 1.247917 0.556903 0.472280 0.411911 1.347926 1.178639 1.301459 1.521883 1.408068 1.232974 1.831495 1.067869 1.362053 1.288063 1.338015 1.321355 1.424948 1.559562 1.199770 1.702268 1.104729 1.345043 1.426825 1.535318 1.447433 1.298938 1.529284 1.594987 1.486251 1.942473 1.357756 1.621141 1.485376 1.383536 1.366746 1.334252 1.508337 1.568898 1.534923 1.815828 2.031796 1.538349 1.711786 1.677986 2.249907 1.545604 1.844722 1.605183 1.873628 2.165299 1.747508 1.562461 1.755664 2.054989 2.031678 2.050965 1.517037 1.550089 3.059025 2.033338 1.648658 1.785565 1.572168 2.007316 2.000533 1.672066 1.994018 2.476689 2.332393 2.728169 2.101227 2.408748 3.117310 2.824123 2.203615 2.538815 2.736834 2.455247 2.505237 2.455260 2.554298 2.507954 2.529607 2.456459 2.676227 2.721937 2.953991 2.869786 2.872010 2.876311 2.947645 2.997766 2.856224 2.982133 2.654005 2.756005 2.628196 3.018051 2.671168 2.826870 2.795923 2.961397 3.062328 2.777432 2.942619 3.054931 3.208386 3.400174 2.911795 4.824527 3.135837 57.404478 57.395347 57.407249 57.411108 57.407687 57.401051 57.409256 57.411509 57.396786 57.390320 57.394217 57.402650 57.385405 57.382957 80.073177 105.849262 6.697420821706D+02 PT1742.900S 2018-01-17T02:30:17.000+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 25 26 27 Br O N C C C C C C C C C C C C C C H H H H H H H H H H 0.023222 -0.213207 -0.435473 -0.854430 0.394604 0.196139 0.360738 0.195984 -0.522736 -0.397002 -0.393955 -0.408605 0.499198 -0.474601 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0.36839 0.37212 0.38100 0.38525 0.38814 0.40085 0.40402 0.40978 0.41684 0.42408 0.42546 0.43616 0.44143 0.45418 0.45532 0.46353 0.49337 0.50035 0.50571 0.51226 0.51288 0.52742 0.53174 0.54487 0.55553 0.58772 0.59523 0.59952 0.60589 0.62115 0.63444 0.64770 0.69168 0.69897 0.70937 0.72868 0.73050 0.75319 0.77552 0.80968 0.81774 0.83840 0.87005 0.90861 0.92227 0.92761 0.94920 0.96214 0.98491 0.99361 1.00187 1.00966 1.08367 1.11317 1.13182 1.13714 1.14855 1.18999 1.19118 1.20608 1.22904 1.27776 1.33357 1.36278 1.40315 1.43800 1.45902 1.64115 6.53157 22.25825 22.39767 22.43974 22.51289 22.56636 22.58239 22.60885 22.62734 22.65898 22.69670 22.71922 22.73615 22.78256 22.80759 31.46550 41.50103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75551 -14.06155 -10.01337 -9.97147 -9.96947 -9.92933 -9.92817 -9.92614 -9.92598 -9.92531 -9.92494 -9.91814 -9.91753 -9.91743 -9.91632 -9.91573 -0.96431 -0.88100 -0.82681 -0.78022 -0.75237 -0.72196 -0.69832 -0.68808 -0.67021 -0.62899 -0.60938 -0.56565 -0.56019 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-0.00707 0.01418 0.00355 -0.00788 0.01769 0.00099 0.01246 -0.05239 -0.03920 0.03338 -0.02877 -0.10602 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21630 0.77115 1.35721 1.14509 1.13571 0.56473 0.38396 0.36703 0.03240 0.02457 0.02477 1.13254 0.85919 0.97600 0.86586 1.31034 1.05058 1.00897 0.43203 0.23347 0.37613 1.15917 0.83110 0.82791 0.73405 0.97178 0.99546 1.14758 0.11983 0.15915 0.46574 1.17447 0.81390 0.71400 0.91761 0.89856 0.83880 0.82009 0.23636 0.14718 0.25834 1.17436 0.81369 0.75192 0.43032 0.92856 0.88488 0.78178 -0.15776 -0.19295 0.20257 1.17433 0.81373 0.75306 0.46110 0.90740 0.92124 0.78588 -0.07054 -0.15025 0.20600 1.17436 0.81376 0.75341 0.40742 0.90838 0.89877 0.78986 -0.11516 -0.16773 0.19349 1.17435 0.81373 0.75503 0.44952 0.91447 0.91663 0.77609 -0.07283 -0.13336 0.20389 1.17431 0.81390 0.74578 0.62008 0.92729 0.94186 0.76683 0.11957 0.19594 0.21911 1.17435 0.81403 0.74885 0.55355 0.91609 0.93657 0.76875 0.09534 0.14358 0.23554 1.17437 0.81401 0.75186 0.57158 0.91624 0.94476 0.75550 0.03560 0.18912 0.23019 1.17436 0.81404 0.74952 0.55264 0.91329 0.93633 0.76988 0.04992 0.19208 0.24368 1.17439 0.81408 0.76465 0.31622 0.80323 0.95081 0.81529 -0.09152 -0.24119 0.19220 1.17435 0.81409 0.74696 0.56240 0.92471 0.90566 0.79281 0.17268 0.10562 0.25852 1.17441 0.81416 0.75575 0.52663 0.93519 0.90688 0.76020 0.13111 -0.00802 0.24165 1.17443 0.81413 0.75687 0.52565 0.92774 0.91756 0.75208 0.08110 0.03808 0.23675 1.17454 0.81430 0.79604 0.37001 0.93086 0.84059 0.73650 0.14743 0.09032 0.16990 0.50658 0.16889 0.50308 0.16969 0.51545 0.24021 0.51421 0.23092 0.51585 0.24353 0.51487 0.26365 0.51528 0.25359 0.51557 0.25546 0.49606 0.19852 0.51164 0.31532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O N C C C C C C C C C C C C C C H H H H H H H H H H -0.022911 -0.245114 -0.411770 -0.819313 0.382625 0.198051 0.343440 0.202482 -0.524669 -0.386654 -0.383231 -0.395733 0.501849 -0.457808 -0.237968 -0.224394 -0.070488 0.324527 0.327230 0.244343 0.254861 0.240613 0.221474 0.231130 0.228968 0.305418 0.173044 0.00000 -5.92007948e-02 -2.21398453e+00 -2.63179036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1505 -5.6274 -0.6689 5.6690 -88.6009 -104.2838 -112.9407 -17.3051 4.7557 -5.0448 13.3409 -2.3420 -10.9989 -17.3051 4.7557 -5.0448 17.2609 -126.8781 -31.8141 -12.7528 -114.1437 2.7593 10.7908 -20.9107 -9.6722 9.2436 -4195.2603 -1690.7631 -283.2872 -332.5660 105.5160 -2.1641 -108.5909 11.8987 -80.9687 -1093.6314 -944.6066 -333.7600 -34.9113 29.4526 18.7629 0 -681.9902279 4.259E-9 2.757E-5 9.9186298,-1.7412403,-8.1773895,-12.865895,3.5357637,-3.7506922 C01 [X(C14H10Br1N1O1)] -0.0592008 -2.2139845 -0.263179 @ 0.000005522 0.000023988 0.000016468 0.000010092 -0.000030843 0.000013885 -0.000136082 0.000001800 0.000013193 0.000008574 -0.000018774 -0.000058538 -0.000030825 -0.000050177 0.000016823 -0.000027489 0.000061527 -0.000013385 -0.000019371 -0.000037055 0.000015484 0.000026275 0.000023961 -0.000005263 0.000038291 0.000005861 0.000013135 0.000013737 -0.000021494 0.000010750 0.000046799 0.000018876 0.000002304 0.000011732 -0.000000532 0.000005608 0.000077250 -0.000025425 0.000002160 -0.000028366 0.000008527 -0.000010276 -0.000021739 -0.000029324 -0.000000352 -0.000013511 0.000018425 -0.000001370 -0.000024751 0.000059904 -0.000037838 -0.000001708 0.000014423 0.000018719 -0.000001079 0.000005618 -0.000007702 0.000013504 -0.000006782 0.000000157 -0.000015390 -0.000003609 -0.000001957 -0.000011960 -0.000003577 -0.000002430 -0.000002082 -0.000007097 -0.000002672 0.000005827 0.000015026 -0.000003778 0.000008181 -0.000010692 0.000002251 0.000038090 0.000009568 0.000008022 0.000030479 -0.000022121 0.000006601 278.0598999999998 AuxInfo=1/0/N:16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s4;s9;s10;s11;s12;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000242554 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.0598999999998 0 1 AuxInfo=1/0/N:16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s4;s9;s10;s11;s12;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28300.inp" -scrdir="/scratch/" chk=000242554-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 000242554 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 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 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| 0.000129 0.000042 0.022856 0.006838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.922520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.0298303633 191 443 191 58 58 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.0598999999998 AuxInfo=1/0/N:16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s4;s9;s10;s11;s12;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.422931 0.000000 5.851315 2.365903 0.000000 2.076068 5.166895 5.115331 0.000000 2.977964 4.304790 3.746647 1.515228 0.000000 3.946320 5.394710 4.250737 2.400068 1.427667 0.000000 2.978029 6.542750 6.120711 1.513553 2.388370 2.357724 0.000000 3.949886 6.643300 5.706250 2.402740 2.361428 1.476763 1.429292 0.000000 3.576071 2.947412 2.495950 2.627678 1.401164 2.476644 3.764725 3.700808 0.000000 5.132095 5.444843 3.740338 3.733268 2.452095 1.409678 3.743711 2.633193 2.870744 0.000000 3.592173 7.801598 7.514254 2.640080 3.771478 3.693825 1.404097 2.465968 5.121226 5.030851 0.000000 5.142251 7.981537 6.841375 3.739568 3.745798 2.630032 2.462141 1.410013 5.037269 3.343618 2.862820 0.000000 4.853408 3.031651 1.425068 3.877868 2.419782 2.827374 4.749726 4.281319 1.424432 2.466893 6.151425 5.430076 0.000000 5.494890 4.429078 2.433353 4.296805 2.798136 2.429580 4.732983 3.861683 2.471177 1.410138 6.105419 4.729838 1.423850 0.000000 4.866728 8.967223 8.405227 3.886469 4.753770 4.275281 2.427385 2.820516 6.151389 5.426379 1.417722 2.464150 6.994495 6.681297 0.000000 5.509534 9.042368 8.112886 4.307233 4.740647 3.863146 2.810807 2.431669 6.113973 4.735432 2.461125 1.416248 6.689388 6.101396 1.417047 0.000000 6.060928 1.259804 1.391410 5.602274 4.455746 5.270803 6.824664 6.657206 3.061296 4.994491 8.169193 7.899471 2.540245 3.771530 9.207693 9.087524 0.000000 2.523853 5.118864 5.423901 1.100788 2.215595 3.232314 2.218436 3.236199 2.993122 4.493965 3.018383 4.502785 4.322872 4.919122 4.341273 4.934527 5.718742 0.000000 3.465850 2.231748 2.742382 2.940230 2.188465 3.475230 4.321698 4.547780 1.091824 3.962397 5.573901 5.933500 2.184272 3.457952 6.748629 6.895780 2.771842 3.021892 0.000000 5.996822 6.474704 4.606051 4.587163 3.454897 2.187530 4.289920 2.962580 3.965689 1.095035 5.426784 3.194522 3.455069 2.173221 5.545376 4.604507 5.927996 5.375965 5.057287 0.000000 3.463109 8.008343 8.031760 2.936878 4.317223 4.533964 2.177849 3.461679 5.558551 5.920779 1.095402 3.958079 6.736629 6.879122 2.188612 3.455586 8.529219 3.035053 5.816385 6.414983 0.000000 6.003054 8.323306 6.897572 4.588812 4.285058 2.954742 3.462422 2.186916 5.429458 3.189188 3.958463 1.095682 5.543501 4.592690 3.455415 2.183708 8.076591 5.378946 6.421390 2.688151 5.053725 0.000000 6.543140 4.920351 2.636159 5.393291 3.895757 3.424580 5.768387 4.786777 3.460557 2.172270 7.117887 5.478922 2.183883 1.097681 7.594002 6.885640 4.024108 6.003178 4.357455 2.495388 7.931464 5.152806 0.000000 5.586230 9.945593 9.475495 4.804848 5.792009 5.369033 3.422202 3.915745 7.181362 6.516195 2.180366 3.451177 8.070637 7.776516 1.095303 2.178260 10.241128 5.146211 7.719250 6.597409 2.519758 4.352493 8.685470 0.000000 6.556567 10.066600 9.016731 5.401809 5.774502 4.788055 3.906458 3.426245 7.126423 5.485950 3.448579 2.177693 7.602539 6.886569 2.176511 1.095728 10.051856 6.016557 7.946908 5.167141 4.354439 2.510092 7.574608 2.498758 0.000000 6.738073 3.225999 1.023838 5.947476 4.503572 4.750967 6.818718 6.227609 3.382006 3.953389 8.222269 7.233671 2.083998 2.545538 9.004561 8.571444 2.052164 6.319363 3.749353 4.633471 8.820470 7.138138 2.297926 10.091307 9.404460 0.000000 7.128526 2.084076 2.071997 6.711031 5.528067 6.248164 7.908462 7.670017 4.145681 5.812218 9.264183 8.865717 3.440208 4.487301 10.274511 10.096088 1.114355 6.825879 3.882298 6.658393 9.640783 8.963465 4.495029 11.318244 11.033301 2.236178 0.000000 C14H10BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.0598999999998 AuxInfo=1/0/N:16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s4;s9;s10;s11;s12;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5393996 0.2569492 0.1819756 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= 7381 NPrTT= 37773 LenC2= 6713 LenP2D= 22716. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 3.05D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -681.742826226714 -681.804129467301 -0.061303240586 -681.856421116637 -0.052291649336 -681.534616046477 0.321805070160 -681.966163218722 -0.431547172246 -681.988006129880 -0.021842911158 -681.990065547466 -0.002059417586 -681.990203160059 -0.000137612594 -681.990222857467 -0.000019697407 -681.990226625922 -0.000003768456 -681.990226752611 -0.000000126689 -681.990226815463 -0.000000062852 -681.990226825244 -0.000000009781 -681.990226827205 -0.000000001961 -681.990226827393 -0.000000000188 -681.990226827420 -0.000000000027 -681.990226827 16 6.697421388920e+02 -3.655368481089e+03 1.266606285006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783115. IVT= 130651 IEndB= 130651 NGot= 939524096 MDV= 771279830 LenX= 771279830 LenY= 771242908 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523631 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171660735. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 9.18D-15 1.19D-09 XBig12= 8.25D+02 2.05D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.18D-15 1.19D-09 XBig12= 1.27D+02 2.81D+00. 81 vectors produced by pass 2 Test12= 9.18D-15 1.19D-09 XBig12= 1.08D+00 8.07D-02. 81 vectors produced by pass 3 Test12= 9.18D-15 1.19D-09 XBig12= 5.83D-04 2.20D-03. 66 vectors produced by pass 4 Test12= 9.18D-15 1.19D-09 XBig12= 1.18D-07 3.50D-05. 12 vectors produced by pass 5 Test12= 9.18D-15 1.19D-09 XBig12= 1.83D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 9.18D-15 1.19D-09 XBig12= 3.09D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.825 -10.661 197.875 5.812 16.246 87.332 541.414 -29.622 439.439 12.184 60.397 156.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1682.900S 2018-01-17T02:37:35.000+01:00 -18.75551 -14.06155 -10.01336 -9.97147 -9.96947 -9.92933 -9.92817 -9.92614 -9.92599 -9.92531 -9.92493 -9.91814 -9.91753 -9.91742 -9.91632 -9.91573 -0.96430 -0.88099 -0.82680 -0.78022 -0.75236 -0.72195 -0.69831 -0.68808 -0.67021 -0.62899 -0.60938 -0.56564 -0.56018 -0.53471 -0.52615 -0.50094 -0.47628 -0.45955 -0.44430 -0.42475 -0.40716 -0.40487 -0.39854 -0.39559 -0.39026 -0.38201 -0.37285 -0.36447 -0.34674 -0.33662 -0.33061 -0.32683 -0.31188 -0.30745 -0.29031 -0.25051 -0.24523 -0.23746 -0.23477 -0.22760 -0.21892 -0.19684 -0.09974 -0.07577 -0.04593 -0.04054 -0.01605 0.00254 0.03470 0.04534 0.05405 0.05959 0.08039 0.08733 0.09449 0.10699 0.11713 0.12010 0.12440 0.13006 0.13499 0.14407 0.15462 0.16377 0.17842 0.18699 0.20101 0.20719 0.21666 0.23156 0.23680 0.24003 0.24959 0.25160 0.26765 0.26909 0.27585 0.28378 0.28569 0.29950 0.30532 0.31454 0.31793 0.31891 0.33136 0.34052 0.34658 0.34877 0.36102 0.36169 0.36838 0.37210 0.38097 0.38516 0.38815 0.40083 0.40402 0.40979 0.41682 0.42405 0.42544 0.43616 0.44143 0.45416 0.45525 0.46351 0.49338 0.50032 0.50568 0.51223 0.51288 0.52743 0.53178 0.54488 0.55551 0.58772 0.59523 0.59952 0.60590 0.62117 0.63444 0.64770 0.69167 0.69897 0.70935 0.72869 0.73050 0.75316 0.77554 0.80968 0.81776 0.83841 0.87006 0.90862 0.92227 0.92761 0.94920 0.96217 0.98492 0.99363 1.00188 1.00963 1.08369 1.11317 1.13180 1.13716 1.14860 1.19000 1.19121 1.20607 1.22908 1.27773 1.33355 1.36285 1.40312 1.43797 1.45902 1.64117 6.53161 22.25825 22.39768 22.43974 22.51288 22.56637 22.58240 22.60885 22.62734 22.65898 22.69670 22.71922 22.73615 22.78256 22.80759 31.46551 41.50104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O N C C C C C C C C C C C C C C H H H H H H H H H H -0.022807 -0.245157 -0.411742 -0.819465 0.382596 0.198113 0.343548 0.202402 -0.524848 -0.386595 -0.383350 -0.395765 0.501898 -0.457727 -0.237904 -0.224416 -0.070439 0.324543 0.327243 0.244330 0.254901 0.240649 0.221461 0.231102 0.228980 0.305406 0.173044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O N C C C C C C C C C C C C C C -0.022807 -0.245157 -0.106336 -0.494922 0.382596 0.198113 0.343548 0.202402 -0.197605 -0.142264 -0.128449 -0.155116 0.501898 -0.236267 -0.006802 0.004564 0.102605 0.00000 -9.96907024e-02 -2.22345570e+00 -1.41005356e-01 2.95825145e+02 -1.06612289e+01 1.97874612e+02 5.81158170e+00 1.62462118e+01 8.73322534e+01 -5.1464 -2.1172 -0.0007 -0.0004 -0.0003 4.9956 35.2549 70.5925 74.4028 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2450 70.5910 74.4016 86.3601 129.5551 141.6827 184.3641 191.4784 241.9537 299.6888 336.7038 372.3331 380.5451 416.1593 446.3862 489.0951 517.8743 540.7635 569.2106 591.3805 645.4658 648.0921 660.8274 694.7830 746.7924 754.6347 766.4244 786.6186 815.4119 830.3790 842.8297 883.6434 930.3027 942.0577 947.9390 953.4089 955.5317 989.3087 994.2426 1025.8510 1089.4087 1099.0428 1121.9011 1130.3345 1156.8763 1171.2453 1182.8656 1201.3902 1225.8640 1269.8784 1289.3714 1307.0353 1359.5810 1383.3840 1389.9312 1442.8327 1453.0480 1461.6559 1491.2307 1507.5997 1593.1017 1598.6354 1618.4864 1626.8837 1637.7343 2932.6630 3084.5509 3116.3557 3127.2484 3136.9500 3148.0382 3149.8619 3165.8861 3183.3240 3515.1275 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