Gaussian 09 GINC-KIMIK2025 CBGUSER 000244276 EM64L-G09RevD.01 24-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 351.93789999999984 0 1 AuxInfo=1/0/N:7,9,8,14,15,16,17,11,10,13,12,1,2,6,5,4,3/CRV:10.3,11.3,13.2,15.4,16.1,17.1/rA:37BrBr2O1O1N4NCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s12;s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28688.inp" -scrdir="/scratch/" chk=000244276.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 000244276 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 16 17 12 13 10 12 28 11 13 29 8 9 18 19 10 20 21 11 22 23 24 25 26 27 14 15 16 30 31 17 32 33 34 35 36 37 1.9644 1.9646 1.2078 1.2248 1.5137 1.4585 1.0402 1.4851 1.3914 1.0114 1.5352 1.5352 1.107 1.1066 1.5308 1.1099 1.1138 1.5386 1.115 1.1067 1.1112 1.1177 1.118 1.1103 1.514 1.5213 1.5196 1.1183 1.1117 1.516 1.1156 1.1119 1.1072 1.1062 1.0988 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 10 12 11 11 13 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 11 11 22 5 5 5 8 8 24 6 6 6 9 9 26 3 3 5 4 4 6 12 12 12 16 16 30 13 13 13 17 17 32 1 1 1 14 14 34 2 2 2 15 15 36 5 5 5 6 6 6 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 28 28 13 29 29 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 5 14 14 6 15 15 16 30 31 30 31 31 17 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 113.7394 109.6087 113.9801 120.6311 116.2506 123.0018 111.3854 110.6216 109.6391 109.5535 109.8112 105.6716 114.5643 109.5479 109.5264 108.2304 110.1797 104.2808 114.2117 110.6016 109.9097 108.0999 108.4405 105.1567 111.8893 109.8937 107.6877 110.8163 109.7073 106.6613 114.0686 108.2595 108.1454 108.1539 110.6224 107.3637 120.3766 125.2254 114.3101 120.7052 121.011 118.235 110.2687 109.9386 110.6061 110.2018 110.7507 104.9575 116.5343 106.5059 107.8776 109.8088 110.4897 104.933 110.3435 107.4051 107.3877 111.7952 112.14 107.5406 110.2325 108.3269 107.9881 112.2504 110.8912 106.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 12 28 28 28 10 10 28 28 13 13 13 29 29 29 11 11 29 29 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 5 5 5 4 4 4 6 6 6 12 12 12 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 24 25 8 24 25 3 14 3 14 9 26 27 9 26 27 4 15 4 15 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 16 30 31 16 30 31 17 32 33 17 32 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 172.2006 -64.2483 51.565 -58.8969 64.6542 -179.5325 -18.7384 164.4966 -145.3846 37.8504 -64.438 56.0064 172.036 111.7525 -127.8031 -11.7736 -0.6916 -178.1756 -176.6171 5.8988 -160.5075 77.6694 -36.1373 -38.4073 -160.2304 85.9629 77.743 -44.0802 -157.8869 105.5738 -16.6306 -132.3032 -17.1417 -139.3462 104.9812 -132.7766 105.019 -10.6536 56.948 -66.0819 176.4017 179.4875 56.4577 -61.0587 -67.0751 169.8951 52.3787 -62.0503 177.4463 60.126 61.5133 -58.9901 -176.3105 175.0255 54.5221 -62.7983 -0.233 -121.9388 122.6113 176.3503 54.6445 -60.8055 156.5111 33.6212 -78.5877 -26.0129 -148.9028 98.8883 177.8616 -62.6763 58.1956 -60.5887 58.8734 179.7453 55.1021 174.5642 -64.564 -39.8944 80.9605 -159.4302 81.2632 -157.8819 -38.2726 -163.4599 -42.605 77.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 9870 NPrTT= 47973 LenC2= 9074 LenP2D= 29039. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 212 RedAO= T EigKep= 2.73D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00146 0.00185 0.00214 0.00322 0.00356 0.00396 0.00641 0.00701 0.00767 0.01029 0.01434 0.01805 0.02979 0.03248 0.03354 0.03561 0.03704 0.04034 0.04204 0.04471 0.04627 0.04658 0.04720 0.04841 0.05075 0.05227 0.05325 0.05435 0.05508 0.05569 0.05730 0.05989 0.06178 0.08293 0.08616 0.08782 0.08918 0.09458 0.09684 0.10270 0.12239 0.12470 0.12615 0.12808 0.12923 0.13441 0.14227 0.14602 0.15090 0.15831 0.15948 0.15977 0.16123 0.16143 0.16499 0.20215 0.21280 0.21604 0.21901 0.22073 0.22210 0.22447 0.22936 0.23341 0.24843 0.25347 0.26398 0.27755 0.28562 0.29113 0.29287 0.29928 0.30294 0.30443 0.30691 0.31276 0.31744 0.31843 0.32033 0.32151 0.32266 0.32332 0.32422 0.32438 0.32515 0.32652 0.32829 0.32937 0.32943 0.32961 0.33150 0.33236 0.33609 0.33809 0.34392 0.34707 0.38631 0.40351 0.41395 0.45932 0.47334 0.77526 0.94002 0.98066 RFO step: Lambda=-2.74843030D-08. 1 2 0.00075985 0.00000062 0.00000030 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.83717 3.89051 2.40060 2.40032 2.78855 2.61335 1.93430 2.79219 2.60611 1.93492 2.92494 2.93487 2.09708 2.09252 2.92161 2.09441 2.09445 2.92910 2.09133 2.09368 2.08709 2.09372 2.08739 2.09048 2.91389 2.91453 2.89499 2.08932 2.09132 2.89148 2.09236 2.09354 2.07823 2.07526 2.07933 2.07821 2.14983 2.05779 2.07508 2.12717 2.07388 2.07932 1.98382 1.91117 1.88809 1.91553 1.91660 1.84318 1.97981 1.90643 1.92055 1.88932 1.91161 1.85145 2.00171 1.92483 1.91828 1.89672 1.85846 1.85738 1.96367 1.85474 1.90527 1.93630 1.91927 1.88181 1.99914 1.87479 1.87552 1.90384 1.91540 1.89219 2.14931 2.12530 2.00845 2.14184 2.10008 2.04113 1.91684 1.94992 1.88649 1.92901 1.90558 1.87460 2.06756 1.90462 1.83119 1.92895 1.86927 1.84706 1.92583 1.83351 1.84906 1.97046 1.94849 1.92918 1.98723 1.80965 1.78457 1.98065 1.95404 1.93356 -2.08698 0.03532 2.06050 1.02079 -3.14009 -1.11491 -0.02727 3.09794 -3.13472 -0.00951 -1.47342 0.64412 2.67691 1.58677 -2.57887 -0.54609 -0.01155 3.11282 -3.07150 0.05288 -2.98712 1.18695 -0.83888 -0.83798 -2.94709 1.31026 1.16263 -0.94649 -2.97232 1.64266 -0.50526 -2.54774 -0.50409 -2.65201 1.58870 -2.52293 1.61234 -0.43015 1.20222 -0.87298 -2.95318 -2.96224 1.24575 -0.83445 -0.95093 -3.02613 1.17686 -1.01250 -3.11400 1.09853 1.15045 -0.95106 -3.02172 -3.13820 1.04348 -1.02718 -0.66664 -2.81362 1.41074 2.49109 0.34411 -1.71472 -2.48014 1.57613 -0.39657 0.67823 -1.54868 2.76180 3.04458 -1.19288 0.99324 -1.07935 0.96637 -3.13069 0.97897 3.02469 -1.07237 -1.39119 0.67368 2.87842 0.82419 2.88906 -1.18938 2.82829 -1.39002 0.81472 0.00000 0.00000 -0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00013 0.00000 -0.00004 -0.00010 0.00002 -0.00001 -0.00004 0.00001 -0.00007 -0.00002 0.00145 0.00138 0.00141 0.00100 0.00094 0.00097 -0.00024 -0.00012 0.00021 0.00033 -0.00021 -0.00018 -0.00013 -0.00013 -0.00010 -0.00005 -0.00016 -0.00014 -0.00009 0.00014 0.00020 0.00018 0.00010 0.00016 0.00014 0.00008 0.00014 0.00012 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00016 -0.00018 -0.00018 0.00017 0.00020 0.00019 0.00012 0.00016 0.00014 0.00011 0.00014 0.00013 0.00035 0.00034 0.00036 0.00030 0.00029 0.00031 -0.00077 -0.00083 -0.00067 -0.00089 -0.00095 -0.00078 -0.00036 -0.00036 -0.00045 -0.00037 -0.00037 -0.00046 -0.00033 -0.00033 -0.00042 0.00027 0.00028 0.00029 0.00032 0.00033 0.00034 0.00022 0.00023 0.00024 3.83712 3.89048 2.40054 2.40030 2.78857 2.61333 1.93431 2.79222 2.60609 1.93495 2.92494 2.93487 2.09708 2.09250 2.92166 2.09440 2.09447 2.92912 2.09132 2.09367 2.08705 2.09373 2.08738 2.09048 2.91394 2.91453 2.89498 2.08932 2.09134 2.89139 2.09238 2.09356 2.07823 2.07528 2.07934 2.07820 2.14982 2.05782 2.07506 2.12716 2.07378 2.07939 1.98378 1.91118 1.88806 1.91561 1.91660 1.84316 1.97997 1.90639 1.92057 1.88923 1.91157 1.85142 2.00170 1.92482 1.91832 1.89668 1.85846 1.85739 1.96371 1.85467 1.90529 1.93642 1.91917 1.88180 1.99913 1.87479 1.87553 1.90379 1.91543 1.89221 2.14932 2.12536 2.00839 2.14181 2.10009 2.04115 1.91687 1.94990 1.88644 1.92901 1.90560 1.87462 2.06767 1.90459 1.83113 1.92894 1.86933 1.84696 1.92587 1.83349 1.84914 1.97045 1.94845 1.92914 1.98721 1.80966 1.78457 1.98066 1.95404 1.93356 -2.08711 0.03532 2.06046 1.02069 -3.14007 -1.11492 -0.02731 3.09795 -3.13479 -0.00953 -1.47197 0.64550 2.67832 1.58777 -2.57794 -0.54512 -0.01180 3.11270 -3.07129 0.05321 -2.98733 1.18677 -0.83901 -0.83811 -2.94720 1.31020 1.16246 -0.94662 -2.97241 1.64281 -0.50505 -2.54756 -0.50398 -2.65184 1.58884 -2.52285 1.61248 -0.43002 1.20217 -0.87306 -2.95325 -2.96229 1.24567 -0.83453 -0.95109 -3.02631 1.17667 -1.01233 -3.11380 1.09871 1.15057 -0.95090 -3.02157 -3.13810 1.04362 -1.02705 -0.66629 -2.81328 1.41110 2.49139 0.34440 -1.71440 -2.48091 1.57530 -0.39724 0.67734 -1.54963 2.76102 3.04422 -1.19324 0.99279 -1.07972 0.96600 -3.13115 0.97864 3.02436 -1.07280 -1.39092 0.67396 2.87871 0.82451 2.88939 -1.18904 2.82851 -1.38979 0.81496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.003885 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.698899e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 16 17 12 13 10 12 28 11 13 29 8 9 18 19 10 20 21 11 22 23 24 25 26 27 14 15 16 30 31 17 32 33 34 35 36 37 2.0305 2.0588 1.2703 1.2702 1.4756 1.3829 1.0236 1.4776 1.3791 1.0239 1.5478 1.5531 1.1097 1.1073 1.5461 1.1083 1.1083 1.55 1.1067 1.1079 1.1044 1.108 1.1046 1.1062 1.542 1.5423 1.532 1.1056 1.1067 1.5301 1.1072 1.1079 1.0998 1.0982 1.1003 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 10 12 11 11 13 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 11 11 22 5 5 5 8 8 24 6 6 6 9 9 26 3 3 5 4 4 6 12 12 12 16 16 30 13 13 13 17 17 32 1 1 1 14 14 34 2 2 2 15 15 36 5 5 5 6 6 6 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 28 28 13 29 29 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 5 14 14 6 15 15 16 30 31 30 31 31 17 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 123.1764 117.9027 118.8933 121.8778 118.8244 119.1361 113.6645 109.5022 108.1793 109.7519 109.8132 105.6066 113.4346 109.2304 110.0395 108.2499 109.5271 106.0805 114.6893 110.2846 109.9092 108.6741 106.4817 106.4203 112.5103 106.2685 109.164 110.9416 109.9661 107.8197 114.5422 107.4173 107.4597 109.0821 109.7445 108.4147 123.1465 121.7708 115.0758 122.7186 120.326 116.948 109.8268 111.7224 108.088 110.5242 109.1818 107.4067 118.4625 109.1265 104.9192 110.5206 107.1012 105.8289 110.3421 105.0523 105.9436 112.8993 111.6401 110.5337 113.8599 103.6854 102.2486 113.4827 111.9581 110.7849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 12 12 12 28 28 28 10 10 28 28 13 13 13 29 29 29 11 11 29 29 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 5 5 5 4 4 4 6 6 6 12 12 12 30 30 30 31 31 31 13 13 13 32 32 32 33 33 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 24 25 8 24 25 3 14 3 14 9 26 27 9 26 27 4 15 4 15 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 16 30 31 16 30 31 17 32 33 17 32 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 -119.5753 2.0237 118.0579 58.4871 -179.9139 -63.8797 -1.5623 177.4991 -179.6064 -0.5451 -84.4207 36.9053 153.3754 90.9154 -147.7586 -31.2885 -0.662 178.3516 -175.984 3.0296 -171.1493 68.0075 -48.0644 -48.0129 -168.856 75.0721 66.6136 -54.2296 -170.3014 94.1177 -28.949 -145.9748 -28.882 -151.9487 91.0255 -144.5531 92.3802 -24.6455 68.8822 -50.0183 -169.2048 -169.7236 71.376 -47.8106 -54.4842 -173.3846 67.4289 -58.0117 -178.4192 62.9409 65.9157 -54.4918 -173.1317 -179.8058 59.7867 -58.8532 -38.1956 -161.2085 80.8295 142.7288 19.7159 -98.2461 -142.1018 90.3057 -22.7219 38.8597 -88.7328 158.2396 174.4418 -68.3469 56.9085 -61.8422 55.3691 -179.3756 56.0908 173.3021 -61.4425 -79.7092 38.5993 164.9216 47.2226 165.5311 -68.1465 162.0493 -79.6422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.93789999999984 AuxInfo=1/0/N:7,9,8,14,15,16,17,11,10,13,12,1,2,6,5,4,3/CRV:10.3,11.3,13.2,15.4,16.1,17.1/rA:37BrBr2O1O1N4NCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s12;s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.977024 0.000000 4.721400 3.726112 0.000000 9.984445 4.091003 7.186103 0.000000 5.367535 2.173028 2.316841 5.322540 0.000000 8.264370 2.963466 6.281075 2.275183 4.110177 0.000000 8.065481 3.763816 5.110572 4.006105 3.042079 3.116622 0.000000 7.884762 3.241986 4.213994 3.889116 2.522375 3.539330 1.535214 0.000000 9.217108 4.335700 6.440490 3.066638 4.288986 2.537001 1.535158 2.536209 0.000000 6.683129 3.041854 2.728822 5.104119 1.513717 4.444162 2.579553 1.530782 3.897972 0.000000 8.989928 4.088370 6.886822 2.782611 4.605775 1.485100 2.580920 3.538407 1.538553 4.684780 0.000000 4.251343 2.968506 1.207817 6.621752 1.458523 5.410683 4.447306 3.833435 5.743664 2.489224 6.013669 0.000000 8.916818 3.109081 6.519204 1.224769 4.599923 1.391415 3.809070 3.744229 3.149019 4.714222 2.499449 5.836613 0.000000 2.871153 3.480445 2.420809 7.393467 2.497483 5.831711 5.308355 5.016611 6.514966 3.840628 6.493533 1.513956 6.438995 0.000000 8.539146 2.866675 6.418688 2.394665 4.843715 2.500667 4.940200 4.579231 4.564886 5.186614 3.882976 5.807387 1.521327 6.293451 0.000000 1.964400 4.715322 2.772000 8.735732 3.815037 7.277104 6.732456 6.298269 7.984985 4.969520 7.998898 2.489007 7.782872 1.519586 7.469099 0.000000 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3.026097 4.536154 5.885128 5.923448 4.863864 4.735567 5.065938 4.028071 3.010437 5.685381 6.434356 0.000000 9.866900 3.960852 8.524805 2.505632 6.353090 3.334153 5.956324 5.486769 5.412217 6.429845 4.594835 7.490448 2.117982 7.662886 1.107852 9.133774 2.136705 6.096418 7.019824 5.845989 4.411060 5.090338 6.363872 7.451967 6.543421 4.607568 5.338557 5.595038 3.630685 7.037665 7.595685 1.767050 0.000000 2.548025 5.886631 3.196666 9.680071 3.846760 7.692803 6.661808 6.323245 8.037151 5.024946 8.177785 2.865437 8.565531 2.206241 8.363339 1.099753 7.892887 5.935962 6.871345 7.174656 6.544947 8.662073 8.664564 5.008123 5.283655 9.270993 7.864664 4.074108 6.809640 2.533196 3.101760 7.929272 9.424350 0.000000 2.560111 6.340504 2.622655 9.699341 4.094254 7.547241 6.234736 6.315145 7.576043 5.196567 7.735718 2.753287 8.633610 2.189461 8.721251 1.098181 8.278522 5.384392 6.288481 7.207501 6.705469 8.367338 8.005227 4.941587 5.771546 8.817625 7.232333 4.545313 6.714266 3.103478 2.531205 8.450317 9.822498 1.806295 0.000000 8.138585 2.553660 7.811523 3.837985 5.951824 3.016862 5.927448 5.874397 5.562570 6.561739 4.302416 6.704077 2.833288 6.412914 2.212176 7.829262 1.100333 5.585178 7.021680 6.634214 4.934757 5.769158 6.418853 7.491006 6.973028 4.531307 4.495793 5.134584 2.746513 5.794776 6.075066 3.110378 2.649417 8.327181 8.521446 0.000000 8.345253 2.531531 8.190161 4.514974 6.084610 4.101366 6.682104 6.203783 6.539385 6.681211 5.552988 6.987038 3.565444 6.691603 2.192966 8.021173 1.099742 6.443183 7.779754 6.873822 5.155041 6.557314 7.531289 7.723703 6.813504 5.867653 5.916370 5.127332 3.765989 5.854934 6.633992 2.598970 2.412340 8.296234 8.864494 1.810798 0.000000 0.3508474 0.1226019 0.0990963 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9870 NPrTT= 47973 LenC2= 9004 LenP2D= 28530. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 212 RedAO= T EigKep= 3.05D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -716.517998608519 -716.095030505728 0.422968102791 -716.678978605863 -0.583948100136 -716.694573214827 -0.015594608963 -716.881373564704 -0.186800349878 -716.931270295210 -0.049896730506 -716.936546612255 -0.005276317044 -716.937090877291 -0.000544265037 -716.937137527267 -0.000046649976 -716.937144446257 -0.000006918990 -716.937144887467 -0.000000441209 -716.937144933259 -0.000000045793 -716.937144941537 -0.000000008278 -716.937144942807 -0.000000001271 -716.937144942861 -0.000000000054 -716.937144942848 0.000000000013 -716.937144943 16 6.965168672366e+02 -4.108905591416e+03 1.471564899868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882023. IVT= 156000 IEndB= 156000 NGot= 939524096 MDV= 684473766 LenX= 684473766 LenY= 684428381 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.64446065e-02 6.09275933e-01 -1.25753983e+00 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 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006634996 -0.008647618 -0.012912346 0.005547719 -0.042229525 0.007516874 -0.041439801 0.005442063 0.063366657 0.042487924 0.036246086 0.036355538 -0.053701329 0.061339860 -0.005071272 0.013141475 0.010462349 -0.005829944 -0.002366206 0.006284970 0.001118972 0.004833476 -0.004115418 0.008991134 0.009485986 0.006418954 0.003559767 -0.002750049 -0.003486224 0.011542244 0.013256182 -0.003601294 -0.000571848 0.051302501 0.004521057 -0.056952630 -0.029149194 -0.026467348 -0.037899019 0.006376686 -0.007163340 -0.011813697 0.005169104 -0.007707119 0.012027121 -0.004540643 0.005608964 0.018927618 0.013897511 -0.027421907 -0.000383889 0.001201216 -0.001411654 -0.002798034 -0.001945988 0.000291845 -0.000025133 -0.001823387 0.000671399 -0.001726322 -0.005689075 0.003917246 -0.003564981 -0.003452970 -0.000181092 -0.005717832 0.001560029 -0.000919607 -0.003301616 -0.000233765 -0.001918345 -0.001129111 0.000425001 0.001213575 -0.009829390 -0.005973196 -0.000380028 0.000163655 -0.000113397 -0.001369850 0.002688693 -0.003913097 -0.007036836 0.005457136 -0.003230692 -0.007026393 0.000359475 -0.003413110 0.005276084 0.003294039 -0.001089327 0.000292563 0.002641760 0.000392957 0.002790037 -0.006583346 -0.000184333 0.001689037 -0.000670041 0.000679372 0.001724780 -0.004593711 0.002343880 -0.002407619 -0.002612581 -0.000389891 -0.000177429 -0.004738984 -0.000066574 -0.000522223 0.000715043 0.063366657 0.016798838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -717.017092546362 -717.017104494224 -0.000011947862 -717.017104228518 0.000000265705 -717.017104555386 -0.000000326868 -717.017104565597 -0.000000010211 -717.017104568483 -0.000000002886 -717.017104568542 -0.000000000060 -717.017104568550 -0.000000000008 -717.017104568576 -0.000000000025 -717.017104569 9 6.957589266269e+02 -4.014547268036e+03 1.424584766609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882023. IVT= 156000 IEndB= 156000 NGot= 939524096 MDV= 684473766 LenX= 684473766 LenY= 684428381 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.48703 0.20270 0.30703 -0.89442 -0.67566 -0.10158 0.05218 -0.25634 0.56760 0.12212 -0.98974 -0.41074 0.45941 0.32036 -0.53493 1.10388 0.24546 -1.31544 1.23906 -0.27292 -1.35596 -0.83758 -0.58212 -0.21550 0.43262 -0.08186 -0.04028 -0.00077 -0.21928 0.18187 -0.12287 -0.20977 -0.09294 -0.27157 -0.01211 -0.01984 0.06982 -0.10246 -0.00481 -0.04172 -0.12109 0.02892 0.02237 0.01084 0.06836 0.00811 -0.00981 0.00343 0.03145 -0.00332 -0.03810 -0.00966 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.21322 0.76761 1.33070 1.10431 1.22041 0.54548 0.33523 0.44006 0.02619 0.02497 0.02480 1.21330 0.76439 0.96311 1.34496 1.35491 0.21355 0.55940 0.56828 0.03486 0.01699 0.02640 1.13252 0.85920 0.97246 0.85771 1.13800 1.08691 1.15284 0.38665 0.26689 0.42002 1.13252 0.85919 0.97250 0.86166 1.05131 1.19295 1.13197 0.27530 0.38185 0.40867 1.15919 0.83113 0.82638 0.71182 1.04396 0.98338 1.07544 0.25828 0.18077 0.30292 1.15918 0.83116 0.82673 0.70104 1.01706 1.01457 1.07579 0.18325 0.21935 0.29907 1.17430 0.81426 0.72374 0.62659 0.87014 0.91581 0.86984 0.07549 0.17581 0.10195 1.17432 0.81420 0.72592 0.62179 0.86022 0.91226 0.88022 0.08667 0.20821 0.11669 1.17430 0.81424 0.72393 0.63686 0.87160 0.87174 0.91330 0.08836 0.12182 0.15903 1.17431 0.81425 0.72978 0.65072 0.89253 0.85188 0.89148 0.08330 0.13854 0.15127 1.17434 0.81427 0.73493 0.62420 0.96760 0.78112 0.87796 0.22372 0.05486 0.15596 1.17458 0.81416 0.79124 0.24051 0.80155 0.87945 0.78914 0.09549 0.06122 0.10717 1.17456 0.81419 0.79014 0.25132 0.82310 0.86260 0.79143 0.06371 0.09613 0.11664 1.17426 0.81416 0.72727 0.64793 0.86456 0.88763 0.93139 0.07158 0.13618 0.20917 1.17425 0.81416 0.72720 0.64006 0.92839 0.85707 0.90098 0.20959 0.06867 0.14844 1.17446 0.81418 0.72995 0.80487 0.88403 0.81419 0.88245 0.11179 0.19073 0.24868 1.17451 0.81415 0.73231 0.81116 0.66828 0.93495 0.96322 0.12083 0.19291 0.25289 0.51385 0.28928 0.51413 0.27083 0.51230 0.27173 0.51480 0.27985 0.51166 0.25536 0.51309 0.27779 0.50621 0.24385 0.51429 0.26116 0.50999 0.23876 0.51496 0.26967 0.49423 0.20214 0.48966 0.22123 0.51141 0.25718 0.50563 0.22995 0.50466 0.23180 0.50134 0.23295 0.51055 0.20651 0.50701 0.17810 0.50842 0.18862 0.50973 0.18813 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br Br O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.032985 -0.060139 -0.273195 -0.267933 -0.373270 -0.327176 -0.347924 -0.400502 -0.375176 -0.378067 -0.408951 0.245482 0.216186 -0.464140 -0.468824 -0.655338 -0.665200 0.196867 0.215036 0.215973 0.205350 0.232973 0.209119 0.249941 0.224548 0.251246 0.215363 0.303631 0.289113 0.231415 0.264414 0.263541 0.265702 0.282937 0.314883 0.302961 0.302137 0.00000 1.10684621e+00 -7.65385445e-01 6.16112728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8133 -1.9454 1.5660 3.7619 -158.3895 -122.1462 -120.9254 -9.0397 -12.7009 -4.4076 -24.5692 11.6741 12.8950 -9.0397 -12.7009 -4.4076 139.5740 88.5986 165.4595 127.4591 0.9254 82.6737 72.2176 43.4333 66.5651 4.2231 -8151.8194 -2680.5337 -1102.8215 -599.7009 -915.9766 -411.0083 -256.0381 -650.0500 -258.0241 -1686.2163 -1432.8162 -630.7664 -190.1991 -235.3417 -142.4897 0 -717.0171046 2.69E-9 1.254E-5 -18.2665636,8.6794377,9.5871259,-6.7208255,-9.4428384,-3.2769223 C01 [X(C11H20Br2N2O2)] 1.1068462 -0.7653854 0.6161127 @ -0.000003092 0.000012342 0.000003665 0.000000561 -0.000005099 -0.000008472 0.000024235 -0.000025047 0.000021038 -0.000014291 -0.000013143 -0.000017567 0.000011422 -0.000019727 -0.000020270 0.000025637 -0.000016170 0.000004634 0.000012741 0.000003627 0.000009921 0.000006115 0.000014050 -0.000014278 0.000008335 0.000011006 0.000009676 -0.000033155 0.000004873 0.000011565 -0.000004039 0.000006467 -0.000004478 -0.000007657 0.000051258 0.000006970 0.000009452 0.000010735 0.000016686 -0.000000999 -0.000015056 0.000003197 -0.000018318 -0.000023431 -0.000054323 -0.000000661 -0.000002440 -0.000006088 0.000000259 0.000023686 0.000014560 -0.000000363 0.000006465 0.000002015 0.000000341 -0.000007177 0.000005395 0.000001988 -0.000009651 -0.000000330 0.000009513 -0.000012028 0.000006618 0.000001313 -0.000007826 0.000000239 -0.000001389 -0.000000352 0.000007983 0.000008424 -0.000007401 0.000016234 0.000007998 0.000002229 0.000004697 -0.000005451 -0.000002773 0.000003342 -0.000002954 0.000005480 -0.000000453 -0.000007699 -0.000001759 -0.000004291 -0.000008982 -0.000007706 -0.000014940 -0.000004233 0.000002468 0.000004015 0.000000906 0.000010774 -0.000000845 -0.000004294 -0.000007404 0.000004753 0.000005409 -0.000000512 -0.000000531 -0.000002288 0.000004316 0.000002851 -0.000002542 0.000010956 0.000009386 -0.000005860 0.000003627 -0.000011963 -0.000006380 0.000000347 -0.000010611 351.93789999999984 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,11,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:37BrBrO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s12;s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000244276 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H20Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.93789999999984 0 1 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,11,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:37BrBrO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s12;s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30304.inp" -scrdir="/scratch/" chk=000244276-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 000244276 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000052 0.085598 0.025469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.494567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.1864748034 212 478 212 65 65 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.93789999999984 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,11,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:37BrBrO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s12;s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.961459 0.000000 4.816256 5.841665 0.000000 10.281193 5.009222 7.971818 0.000000 5.361271 3.955038 2.333970 6.122857 0.000000 8.095798 3.434300 6.065185 2.325714 4.403034 0.000000 7.732823 5.179412 4.011248 4.502902 3.148701 3.114184 0.000000 7.734280 4.815444 4.015863 4.461655 2.512898 3.402890 1.547813 0.000000 8.858247 5.520565 5.507224 3.474861 4.491999 2.547212 1.553067 2.595662 0.000000 6.759322 4.916592 2.890283 5.828264 1.475640 4.515693 2.586387 1.546050 3.973070 0.000000 8.597036 4.729863 6.070639 2.852069 4.859708 1.477561 2.612581 3.498885 1.550013 4.760133 0.000000 4.341503 4.613996 1.270341 7.212015 1.382926 5.259256 3.799427 3.603936 5.210278 2.514640 5.534449 0.000000 9.072897 3.750793 7.094799 1.270195 5.174764 1.379092 4.044237 3.945657 3.340532 5.131389 2.497464 6.225045 0.000000 2.938149 4.175051 2.460521 7.732078 2.469345 5.616022 4.891196 4.798412 6.110773 3.874361 6.070845 1.541967 6.603043 0.000000 8.834221 3.021297 7.438550 2.443441 5.287544 2.491670 5.046956 4.587206 4.680631 5.455272 3.883718 6.395087 1.542305 6.568424 0.000000 2.030542 5.522826 2.872661 9.257456 3.678193 7.142606 6.186339 6.084359 7.492104 4.952915 7.535178 2.515353 8.132017 1.531960 8.049325 0.000000 7.982684 2.058771 7.450706 3.718057 5.403593 3.022440 5.692359 5.361559 5.495913 5.959190 4.466624 6.298641 2.639945 6.106320 1.530108 7.523226 0.000000 6.767968 4.648260 3.443836 4.911369 2.760287 3.049193 1.109727 2.184964 2.192807 2.745548 2.670522 3.134279 4.219337 4.023168 5.096968 5.338870 5.442106 0.000000 8.081247 6.194926 3.902727 5.436196 3.626810 4.183553 1.107316 2.165948 2.191801 2.867948 3.477639 4.045220 5.097651 5.294100 6.133606 6.414596 6.796457 1.766019 0.000000 8.747073 5.750885 4.770510 4.630499 3.439785 4.092776 2.180397 1.108317 2.904493 2.166069 4.060936 4.521770 4.392138 5.811378 5.087674 7.021023 6.076972 3.090473 2.452526 0.000000 7.784876 4.015436 4.670262 3.667774 2.729959 2.717012 2.190847 1.108333 2.763221 2.182700 3.234663 3.982577 3.032881 4.915980 3.509715 6.311812 4.344974 2.626481 3.085022 1.771231 0.000000 9.647677 5.869778 6.175477 2.993548 4.929256 2.845411 2.197383 2.656163 1.106685 4.182793 2.173884 5.843524 3.173270 6.822918 4.506450 8.220315 5.584254 3.070226 2.756501 2.592793 2.687018 0.000000 9.418922 6.490192 5.937812 4.243072 5.298166 3.454262 2.193493 3.471822 1.107928 4.744652 2.145804 5.834321 4.271351 6.756057 5.689554 8.056170 6.466569 2.744035 2.348164 3.648235 3.817263 1.773546 0.000000 6.855457 5.843050 2.391544 6.639114 2.076155 5.274538 2.780881 2.197875 4.286236 1.104441 5.260074 2.543961 6.012351 4.070186 6.474208 4.924747 6.962261 2.932740 2.628365 2.590907 3.104456 4.589718 4.842368 0.000000 7.233312 5.253805 3.614628 6.179744 2.116241 5.159860 3.529581 2.188069 4.777980 1.107950 5.568269 3.211610 5.534310 4.473335 5.648069 5.427689 6.228296 3.807931 3.797276 2.424789 2.570373 4.776875 5.601100 1.787814 0.000000 9.614258 5.465013 7.157855 2.555266 5.931816 2.092942 3.546644 4.388326 2.177648 5.751877 1.104600 6.638430 2.634811 7.150563 4.132422 8.618653 4.820538 3.732993 4.303941 4.774841 4.065718 2.459663 2.460674 6.252408 6.497466 0.000000 8.037115 4.791546 5.813433 3.850098 4.920656 2.094699 2.890673 4.020379 2.187422 5.053395 1.106232 5.330519 3.336901 5.704815 4.559436 7.107006 4.818052 2.556944 3.634593 4.731519 3.889919 3.088762 2.465238 5.435838 5.982661 1.793292 0.000000 5.323595 3.013712 3.233648 5.707238 1.023587 4.011981 3.561656 2.827103 4.669744 2.153818 4.762258 2.080419 4.654140 2.580041 4.529409 3.917410 4.517891 3.148988 4.264651 3.786293 2.621952 5.043556 5.592732 2.997727 2.540621 5.793574 4.878031 0.000000 7.113779 2.564250 5.465051 3.228586 3.781730 1.023918 3.217910 3.410529 3.109917 4.205902 2.165738 4.544470 2.079746 4.718745 2.621641 6.245560 2.696112 2.849758 4.297724 4.296944 2.732212 3.573804 4.023353 4.993638 4.877265 2.968742 2.367441 3.289023 0.000000 3.119204 3.382636 3.344579 7.440841 2.576713 5.428629 5.218768 4.905254 6.327405 4.047405 6.141156 2.204997 6.251968 1.105622 5.976517 2.181051 5.396677 4.422901 5.793615 5.921533 4.788070 6.935945 7.103127 4.500562 4.472406 7.184673 5.885469 2.258106 4.474051 0.000000 3.043764 4.120599 2.904487 7.528696 3.027012 5.281907 4.771995 4.999316 5.828666 4.362305 5.615862 2.159176 6.400259 1.106680 6.504203 2.164658 5.956967 3.759397 5.206368 6.067132 5.094509 6.661634 6.382527 4.538417 5.131276 6.660888 5.080526 3.094439 4.380360 1.783034 0.000000 8.682790 3.088110 7.058671 2.965301 4.791727 2.991661 4.917694 4.133908 4.807869 4.853700 4.337198 6.015974 2.173414 6.314184 1.107230 7.747379 2.180587 5.060277 5.958558 4.555633 3.026097 4.536154 5.885128 5.923448 4.863864 4.735567 5.065938 4.028071 3.010436 5.685381 6.434355 0.000000 9.866899 3.960851 8.524805 2.505632 6.353090 3.334153 5.956323 5.486768 5.412216 6.429845 4.594835 7.490448 2.117982 7.662886 1.107852 9.133774 2.136705 6.096417 7.019824 5.845989 4.411059 5.090338 6.363872 7.451967 6.543421 4.607567 5.338556 5.595038 3.630685 7.037664 7.595684 1.767050 0.000000 2.548024 5.886631 3.196667 9.680071 3.846760 7.692803 6.661809 6.323245 8.037152 5.024947 8.177786 2.865438 8.565531 2.206241 8.363339 1.099754 7.892887 5.935963 6.871345 7.174657 6.544948 8.662073 8.664564 5.008124 5.283655 9.270993 7.864665 4.074108 6.809640 2.533197 3.101760 7.929272 9.424349 0.000000 2.560112 6.340504 2.622654 9.699340 4.094253 7.547240 6.234736 6.315145 7.576042 5.196566 7.735717 2.753286 8.633610 2.189460 8.721251 1.098181 8.278522 5.384391 6.288480 7.207501 6.705468 8.367337 8.005226 4.941587 5.771546 8.817624 7.232333 4.545312 6.714265 3.103478 2.531205 8.450316 9.822497 1.806295 0.000000 8.138584 2.553660 7.811523 3.837986 5.951824 3.016863 5.927448 5.874398 5.562571 6.561739 4.302416 6.704077 2.833289 6.412914 2.212176 7.829261 1.100333 5.585178 7.021681 6.634214 4.934757 5.769158 6.418854 7.491007 6.973029 4.531307 4.495793 5.134584 2.746514 5.794775 6.075065 3.110379 2.649417 8.327181 8.521446 0.000000 8.345252 2.531531 8.190161 4.514974 6.084610 4.101366 6.682104 6.203783 6.539384 6.681211 5.552987 6.987038 3.565444 6.691603 2.192966 8.021172 1.099742 6.443183 7.779754 6.873822 5.155041 6.557313 7.531289 7.723703 6.813504 5.867652 5.916369 5.127332 3.765988 5.854933 6.633992 2.598970 2.412340 8.296234 8.864494 1.810797 0.000000 C11H20Br2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.93789999999984 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,11,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:37BrBrO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s12;s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3508474 0.1226019 0.0990963 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= 9870 NPrTT= 47973 LenC2= 9004 LenP2D= 28530. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 212 RedAO= T EigKep= 3.05D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -716.609015659313 -715.887640125152 0.721375534160 -716.554892820716 -0.667252695564 -716.652750059857 -0.097857239140 -716.987535214142 -0.334785154285 -717.002591608486 -0.015056394344 -717.015959928865 -0.013368320379 -717.016821608126 -0.000861679261 -717.017057292256 -0.000235684129 -717.017068989241 -0.000011696985 -717.017069960229 -0.000000970988 -717.017070078524 -0.000000118294 -717.017070108286 -0.000000029763 -717.017070109491 -0.000000001205 -717.017070109637 -0.000000000146 -717.017070109671 -0.000000000034 -717.017070110 16 6.957589272322e+02 -4.014547120291e+03 1.424584648146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882375. IVT= 156352 IEndB= 156352 NGot= 939524096 MDV= 684473414 LenX= 684473414 LenY= 684428029 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523510 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737052. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 113 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 2.71D+02 4.87D+00. AX will form 113 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.22D+02 2.83D+00. 111 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 2.22D-01 5.10D-02. 111 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 9.72D-05 7.45D-04. 56 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 6.21D-09 8.56D-06. 4 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 6.30D-13 9.56D-08. 1 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 2.39D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 507 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.949 -9.403 168.462 10.727 0.162 126.685 345.366 -0.877 272.429 36.227 4.439 206.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2807.100S 2018-01-24T20:25:08.000+01:00 -18.74027 -18.73875 -14.03624 -14.03539 -10.01206 -10.01037 -9.98820 -9.95499 -9.94203 -9.94097 -9.93913 -9.92784 -9.90652 -9.90079 -9.90007 -0.95384 -0.95178 -0.85283 -0.85139 -0.78612 -0.75980 -0.73396 -0.72100 -0.70144 -0.68160 -0.63753 -0.60811 -0.58643 -0.56507 -0.54472 -0.54019 -0.52231 -0.48278 -0.46351 -0.44733 -0.44361 -0.43412 -0.42687 -0.42145 -0.41092 -0.40900 -0.38633 -0.38455 -0.37679 -0.37054 -0.36572 -0.35499 -0.34954 -0.34702 -0.34329 -0.32829 -0.32384 -0.32124 -0.31922 -0.29824 -0.29539 -0.29041 -0.27841 -0.27546 -0.24387 -0.24057 -0.22705 -0.22257 -0.21073 -0.20952 -0.09245 -0.05620 -0.03510 -0.02602 0.00827 0.01266 0.02611 0.03606 0.04558 0.05136 0.06035 0.07239 0.07860 0.09157 0.09805 0.10272 0.10480 0.11329 0.11934 0.12111 0.12887 0.13254 0.13459 0.13824 0.14299 0.14670 0.15161 0.15885 0.16310 0.16554 0.17359 0.17566 0.18138 0.18481 0.19335 0.19706 0.20403 0.21365 0.21886 0.23456 0.23647 0.25299 0.25431 0.25967 0.27194 0.27745 0.28100 0.28297 0.28624 0.29914 0.30503 0.30584 0.31659 0.32759 0.33251 0.33871 0.34344 0.36130 0.36690 0.37249 0.38008 0.38905 0.39730 0.40512 0.40771 0.41877 0.42115 0.43077 0.44484 0.45796 0.46066 0.46340 0.46524 0.47520 0.48861 0.49470 0.49887 0.50288 0.51969 0.53601 0.54985 0.58874 0.60080 0.62348 0.63759 0.64828 0.66601 0.68206 0.70723 0.73626 0.76076 0.77087 0.78883 0.82839 0.84614 0.85609 0.87035 0.88390 0.89126 0.90898 0.92143 0.93346 0.94473 0.96917 0.98747 0.99515 1.00982 1.04796 1.06015 1.06472 1.08445 1.09300 1.10603 1.10868 1.12318 1.12527 1.13914 1.14694 1.17112 1.20008 1.22232 1.24016 1.30616 1.31014 1.31469 1.39750 1.45461 1.46795 1.67863 1.69618 6.46244 6.71448 22.38644 22.39965 22.47785 22.50645 22.53187 22.53568 22.60620 22.61330 22.63255 22.66108 22.67109 31.46888 31.48210 41.55238 41.55627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br Br O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.033000 -0.060184 -0.273261 -0.267930 -0.373339 -0.326978 -0.348242 -0.400397 -0.375107 -0.377908 -0.409076 0.245539 0.216086 -0.464056 -0.468745 -0.655364 -0.665202 0.196927 0.215122 0.215978 0.205321 0.232987 0.209099 0.249882 0.224510 0.251240 0.215415 0.303644 0.289095 0.231404 0.264396 0.263516 0.265693 0.282949 0.314889 0.302962 0.302133 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 Br O O N N C C C C C C C C C C C -0.033000 -0.060184 -0.273261 -0.267930 -0.069695 -0.037883 0.063808 0.020902 0.066980 0.096483 0.057579 0.245539 0.216086 0.031745 0.060464 -0.057526 -0.060107 0.00000 -1.05130769e+00 -9.09165274e-01 -5.08239951e-01 2.12948677e+02 -9.40344784e+00 1.68462337e+02 1.07268768e+01 1.61772991e-01 1.26684632e+02 -9.7864 -1.3805 -0.0007 -0.0006 -0.0003 4.3988 11.9294 14.4715 22.6532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6910 14.2582 22.0254 26.3749 39.4270 43.2261 55.5511 66.3018 68.7500 88.1375 104.3749 130.4133 183.2115 188.8113 191.5629 203.7604 226.3564 244.1128 286.9623 314.2471 334.8225 405.8290 440.6614 461.3835 497.7440 508.4829 551.6580 571.0099 580.6267 603.6390 625.8580 656.6817 717.9433 728.6285 772.9728 791.7403 798.4204 837.5129 871.4537 898.8886 911.0483 929.9690 935.0142 959.5233 991.0264 1029.2729 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