Gaussian 09 GINC-KIMIK2033 CBGUSER 000229305 EM64L-G09RevD.01 5-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 276.02259999999984 0 1 AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25BrO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3108.inp" -scrdir="/scratch/" chk=000229305.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 000229305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 12 13 16 25 16 6 7 19 13 22 8 9 10 17 11 18 12 20 12 21 14 15 23 16 24 1.9081 1.2141 1.3747 0.9976 1.2078 1.4114 1.4499 1.0422 1.4054 1.0217 1.4106 1.4059 1.3941 1.0895 1.397 1.0873 1.3986 1.0922 1.3962 1.092 1.4965 1.3326 1.0999 1.4821 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 7 5 5 13 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 6 13 13 15 14 14 16 3 3 4 3 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 25 7 19 19 13 22 22 8 9 9 10 17 17 11 18 18 12 20 20 12 21 21 10 11 11 6 14 14 15 23 23 16 24 24 4 15 15 112.583 115.7107 109.4793 111.488 122.5556 113.3032 124.1129 117.443 122.0044 120.2113 119.8184 120.6338 119.5472 119.7324 120.9259 119.341 119.4124 119.8865 120.7002 119.5308 119.7658 120.7034 119.3154 119.3948 121.2896 121.4833 124.658 113.7806 122.6274 114.2699 123.0479 120.6955 124.1224 115.1743 120.4494 109.2533 130.2947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 7 7 19 19 6 6 19 19 5 5 22 22 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 8 8 20 20 9 9 21 21 2 2 6 6 13 13 23 23 14 14 24 24 3 3 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 4 15 13 22 13 22 8 9 8 9 2 14 2 14 10 17 10 17 11 18 11 18 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1 10 15 23 15 23 16 24 16 24 3 4 3 4 1.1075 -179.4147 -84.8114 93.3245 42.1698 -139.6943 155.3101 -31.389 29.344 -157.3551 -1.9937 -178.924 -179.9257 3.144 172.5586 -7.171 -0.8683 179.4021 -172.6011 7.1112 0.5184 -179.7693 0.657 -179.6881 -179.6105 0.0444 0.0347 179.9756 -179.6822 0.2587 179.7629 -0.1044 0.1109 -179.7564 179.8881 -0.2447 -0.0522 179.815 102.9347 -74.4483 -80.2479 102.3691 -177.732 1.2066 -0.5784 178.3602 177.0009 -3.5894 -2.0282 177.3815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6441 NPrTT= 32988 LenC2= 5678 LenP2D= 18855. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 7.28D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00785 0.01002 0.01053 0.01169 0.01454 0.01628 0.01766 0.01960 0.02003 0.02027 0.02057 0.02064 0.02089 0.02109 0.02122 0.02133 0.02136 0.02143 0.02968 0.04432 0.05940 0.13533 0.14490 0.15458 0.15997 0.15999 0.16001 0.16018 0.16116 0.16152 0.18170 0.21166 0.21981 0.22017 0.22283 0.22702 0.22940 0.23656 0.24178 0.24946 0.25000 0.25028 0.25823 0.26316 0.32786 0.33704 0.34103 0.34301 0.34560 0.34594 0.34890 0.35121 0.35539 0.40624 0.41316 0.41681 0.42029 0.43711 0.44121 0.44839 0.45751 0.46116 0.47402 0.48326 0.51875 0.59546 0.85547 0.99728 RFO step: Lambda=-1.64642207D-07. 1 2 0.00125680 0.00000076 0.00000151 0.00000144 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 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 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 3.71488 2.39100 2.65135 1.88117 2.36696 2.64931 2.68868 1.93773 2.64790 1.93259 2.68451 2.67897 2.66245 2.07192 2.66800 2.06714 2.66652 2.06677 2.66192 2.06715 2.82720 2.57452 2.07345 2.80647 2.07012 1.91159 2.08692 1.97637 2.02701 2.11413 2.03527 2.10931 2.06741 2.13043 2.08405 2.10239 2.09705 2.08375 2.09859 2.09751 2.08700 2.08362 2.09502 2.10455 2.08721 2.09319 2.10279 2.08514 2.08753 2.11051 2.13417 2.12833 2.02055 2.18048 2.01184 2.08786 2.10633 2.14924 2.02714 2.14285 1.92249 2.21782 0.00641 -3.14117 -1.61947 1.75613 0.87016 -2.03742 2.90715 -0.28936 0.43563 -2.76088 -0.01334 -3.13734 2.88434 -0.23965 3.09046 -0.05344 0.00228 3.14157 -3.08704 0.06938 -0.00086 -3.12763 -0.00422 3.13584 3.13966 -0.00346 0.00142 -3.13614 3.12828 -0.00929 -3.13980 0.00480 0.00333 -3.13525 3.14120 -0.00341 -0.00445 3.13413 2.56605 -0.49165 -0.59307 2.63241 -3.08996 0.01723 -0.03565 3.07154 3.13709 -0.01081 0.02758 -3.12032 -0.00003 0.00005 -0.00012 -0.00001 -0.00003 0.00007 0.00013 0.00003 0.00004 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00003 -0.00004 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00010 -0.00001 0.00010 -0.00003 -0.00002 0.00005 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 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 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00008 0.00022 0.00026 0.00009 0.00001 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00033 -0.00028 -0.00040 -0.00003 -0.00022 0.00025 -0.00004 -0.00002 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00015 0.00001 0.00013 0.00022 -0.00022 0.00002 0.00000 0.00014 -0.00014 0.00004 -0.00011 0.00004 0.00006 0.00001 0.00076 0.00073 -0.00090 -0.00093 -0.00090 -0.00120 0.00077 0.00046 0.00010 -0.00018 0.00006 -0.00022 -0.00029 -0.00028 0.00001 0.00002 0.00027 0.00024 -0.00004 -0.00007 0.00003 0.00001 0.00002 0.00000 0.00003 0.00001 0.00006 0.00004 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00010 -0.00035 0.00017 -0.00008 -0.00031 -0.00026 -0.00006 -0.00001 -0.00006 -0.00012 -0.00010 -0.00017 -0.00010 0.00015 -0.00018 0.00000 0.00006 0.00016 0.00025 0.00004 -0.00003 0.00002 0.00000 -0.00005 0.00002 -0.00003 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00017 0.00005 -0.00004 -0.00010 -0.00001 0.00011 0.00009 0.00003 -0.00015 -0.00010 -0.00017 0.00004 -0.00007 0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00025 -0.00007 0.00032 -0.00031 0.00010 0.00018 0.00014 -0.00028 0.00014 -0.00013 0.00017 -0.00004 -0.00019 0.00013 -0.00156 -0.00048 -0.00167 -0.00059 0.00020 0.00035 0.00024 0.00040 0.00015 -0.00008 -0.00101 -0.00124 0.00008 0.00005 -0.00007 -0.00011 -0.00005 0.00000 0.00010 0.00015 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00009 -0.00005 0.00001 0.00009 -0.00002 0.00006 0.00002 -0.00006 -0.00002 -0.00010 -0.00019 0.00009 0.00004 0.00032 0.00018 0.00013 -0.00011 -0.00017 -0.00001 0.00033 0.00005 0.00038 -0.00013 0.00012 -0.00016 -0.00001 -0.00002 0.00038 0.00050 0.00013 -0.00002 -0.00001 -0.00004 -0.00010 0.00002 -0.00003 0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00015 0.00006 -0.00006 -0.00010 -0.00001 0.00011 -0.00024 -0.00026 -0.00056 -0.00012 -0.00040 0.00028 -0.00011 0.00002 0.00009 -0.00004 0.00001 0.00003 -0.00006 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00039 -0.00006 0.00046 -0.00009 -0.00011 0.00020 0.00014 -0.00014 0.00000 -0.00008 0.00007 0.00001 -0.00012 0.00014 -0.00081 0.00025 -0.00258 -0.00152 -0.00070 -0.00085 0.00101 0.00086 0.00025 -0.00026 -0.00095 -0.00146 -0.00021 -0.00024 -0.00006 -0.00009 0.00022 0.00024 0.00006 0.00009 0.00001 0.00002 0.00004 0.00005 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00002 0.00003 0.00000 -0.00005 -0.00002 -0.00007 -0.00029 -0.00027 0.00022 0.00024 -0.00013 -0.00014 -0.00017 -0.00018 -0.00007 0.00021 -0.00005 0.00022 3.71475 2.39113 2.65119 1.88116 2.36695 2.64968 2.68918 1.93786 2.64788 1.93258 2.68446 2.67887 2.66247 2.07188 2.66802 2.06711 2.66650 2.06677 2.66192 2.06715 2.82705 2.57458 2.07339 2.80638 2.07010 1.91170 2.08668 1.97611 2.02646 2.11400 2.03488 2.10959 2.06730 2.13045 2.08414 2.10234 2.09706 2.08378 2.09853 2.09754 2.08702 2.08362 2.09500 2.10457 2.08723 2.09317 2.10278 2.08516 2.08753 2.11050 2.13378 2.12827 2.02101 2.18039 2.01173 2.08806 2.10647 2.14910 2.02714 2.14277 1.92256 2.21784 0.00629 -3.14103 -1.62028 1.75639 0.86759 -2.03894 2.90644 -0.29021 0.43663 -2.76002 -0.01309 -3.13761 2.88340 -0.24112 3.09025 -0.05368 0.00222 3.14148 -3.08682 0.06962 -0.00080 -3.12755 -0.00421 3.13587 3.13970 -0.00341 0.00141 -3.13613 3.12824 -0.00930 -3.13980 0.00485 0.00331 -3.13522 3.14120 -0.00346 -0.00446 3.13406 2.56576 -0.49192 -0.59286 2.63265 -3.09009 0.01709 -0.03582 3.07137 3.13703 -0.01061 0.02753 -3.12010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000027 0.004221 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.234238e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 12 13 16 25 16 6 7 19 13 22 8 9 10 17 11 18 12 20 12 21 14 15 23 16 24 1.9658 1.2653 1.403 0.9955 1.2525 1.402 1.4228 1.0254 1.4012 1.0227 1.4206 1.4177 1.4089 1.0964 1.4118 1.0939 1.4111 1.0937 1.4086 1.0939 1.4961 1.3624 1.0972 1.4851 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 6 6 7 5 5 13 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 6 13 13 15 14 14 16 3 3 4 3 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 25 7 19 19 13 22 22 8 9 9 10 17 17 11 18 18 12 20 20 12 21 21 10 11 11 6 14 14 15 23 23 16 24 24 4 15 15 109.5258 119.5718 113.2374 116.1394 121.1305 116.6126 120.8544 118.4538 122.0649 119.4074 120.458 120.152 119.39 120.2402 120.1783 119.576 119.3826 120.0358 120.5816 119.5881 119.9307 120.4808 119.4697 119.6069 120.9231 122.2789 121.9442 115.769 124.9323 115.2701 119.6257 120.6837 123.1424 116.1467 122.7764 110.1506 127.072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 25 25 7 7 19 19 6 6 19 19 5 5 22 22 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 8 8 20 20 9 9 21 21 2 2 6 6 13 13 23 23 14 14 24 3 3 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 16 16 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 4 15 13 22 13 22 8 9 8 9 2 14 2 14 10 17 10 17 11 18 11 18 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1 10 15 23 15 23 16 24 16 24 3 4 3 0.3672 -179.9759 -92.7888 100.619 49.8566 -116.7355 166.5672 -16.579 24.9595 -158.1868 -0.7646 -179.7565 165.2608 -13.7312 177.0702 -3.0618 0.1307 179.9988 -176.8742 3.9753 -0.0496 -179.2 -0.2417 179.6707 179.8893 -0.1984 0.0814 -179.6878 179.237 -0.5322 -179.8973 0.2752 0.1908 -179.6366 179.9773 -0.1955 -0.2549 179.5724 147.0237 -28.1697 -33.9806 150.8259 -177.0417 0.9873 -2.0425 175.9865 179.742 -0.6194 1.5805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.02259999999984 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367.5739 176.8085 -379.4576 240.6435 -1246.6914 -1377.7645 -296.2110 25.1659 -125.4711 94.9725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.02259999999984 AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25BrO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.661193 0.000000 10.330333 5.956306 0.000000 11.176553 5.196059 2.332405 0.000000 6.208171 2.804774 6.495649 6.610364 0.000000 7.042603 2.336208 5.154448 5.224476 1.401954 0.000000 4.787167 3.521068 7.047810 7.409032 1.422786 2.441024 0.000000 4.249717 4.396313 8.465951 8.748814 2.443020 3.715066 1.420579 0.000000 4.253588 4.060944 6.474322 7.167472 2.485083 2.888488 1.417651 2.450608 0.000000 2.930001 5.496636 9.260489 9.717666 3.739680 4.890693 2.456049 1.408908 2.830928 0.000000 2.929994 5.233716 7.482472 8.322779 3.767766 4.296909 2.453378 2.826278 1.411846 2.453205 0.000000 1.965827 5.842740 8.817102 9.519103 4.242587 5.111854 2.821340 2.434535 2.437519 1.411064 1.408629 0.000000 7.702533 1.265264 4.901364 4.435687 2.441317 1.401206 3.333900 4.502918 3.681158 5.633353 5.001813 5.829578 0.000000 8.784376 2.417077 3.645437 2.940468 3.767964 2.454464 4.630499 5.901421 4.679967 6.964227 5.965165 6.981103 1.496088 0.000000 8.888159 3.617873 2.368481 2.452987 4.352278 2.971144 5.050462 6.433711 4.775104 7.376877 5.985398 7.175316 2.535462 1.362376 0.000000 10.184737 4.847113 1.403036 1.252543 5.824775 4.432774 6.527319 7.913803 6.168312 8.826331 7.302118 8.548717 3.889277 2.475201 1.485121 0.000000 5.098409 4.533353 9.064496 9.153159 2.667078 4.043226 2.187430 1.096412 3.446837 2.168711 3.922672 3.426289 4.774725 6.238079 6.923788 8.405000 0.000000 5.100951 3.931150 5.410754 6.245687 2.736265 2.578231 2.182982 3.445075 1.093883 3.924729 2.171277 3.426978 3.288485 3.988754 3.857402 5.189952 4.356190 0.000000 6.715366 2.707077 7.175912 7.003620 1.025403 2.037471 2.088362 2.613831 3.353505 4.010561 4.528829 4.777343 2.697184 4.108422 4.928200 6.361725 2.421099 3.702246 0.000000 3.033930 6.307463 10.343180 10.739730 4.614594 5.850292 3.446467 2.173420 3.924612 1.093690 3.444676 2.181187 6.560338 7.940606 8.421162 9.878379 2.494426 5.018393 4.716234 0.000000 3.033153 5.897869 7.363094 8.410579 4.655553 4.955917 3.443583 3.920161 2.175103 3.444558 1.093891 2.178086 5.579931 6.337129 6.161214 7.349079 5.016551 2.497579 5.485852 4.349010 0.000000 7.507777 3.240200 4.670512 5.022091 2.072647 1.022682 3.057668 4.357107 3.309498 5.486530 4.697861 5.613524 2.116387 2.631400 2.753811 4.125429 4.706464 2.810600 2.761791 6.465035 5.250361 0.000000 9.664940 2.682634 4.042667 2.644206 4.592348 3.374445 5.513126 6.695084 5.656192 7.787183 6.915440 7.873205 2.200836 1.097223 2.130223 2.682481 6.931800 5.019504 4.745479 8.716516 7.298022 3.611113 0.000000 8.179344 3.999844 2.474010 3.368241 4.067507 2.790876 4.578174 5.997023 4.108094 6.839007 5.260618 6.518235 2.834942 2.165175 1.095458 2.199876 6.599848 3.103355 4.825088 7.912743 5.363008 2.404570 3.124879 0.000000 11.258545 6.767985 0.995473 2.416574 7.458908 6.100756 8.033961 9.450539 7.454461 10.243063 8.435785 9.780518 5.764390 4.419168 3.238968 1.973095 10.038648 6.387028 8.106770 11.325749 8.272600 5.616924 4.634798 3.461835 0.000000 0.8427358 0.1160309 0.1059847 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6441 NPrTT= 32988 LenC2= 5645 LenP2D= 18725. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 7.69D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -733.748969434355 -733.826456484684 -0.077487050329 -733.896981692270 -0.070525207586 -733.237417813940 0.659563878330 -734.018974774134 -0.781556960194 -734.021970472031 -0.002995697898 -734.030796073774 -0.008825601743 -734.071754422297 -0.040958348523 -734.072141589050 -0.000387166753 -734.072188078584 -0.000046489534 -734.072195491076 -0.000007412492 -734.072196303428 -0.000000812352 -734.072196374303 -0.000000070876 -734.072196386539 -0.000000012236 -734.072196388801 -0.000000002262 -734.072196389356 -0.000000000555 -734.072196389445 -0.000000000088 -734.072196389468 -0.000000000023 -734.072196389 18 7.225369779740e+02 -3.619692090304e+03 1.208141830261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.62423340e-01 4.29475627e-01 8.87353709e-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 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015370582 0.010885286 -0.009611934 -0.020245430 -0.049791076 -0.048342059 -0.004543999 0.028646289 -0.014891268 0.050745628 -0.042258735 0.030081227 -0.005058630 -0.009483585 -0.017539145 0.003213515 0.008700423 0.007357218 0.005979406 -0.011705055 0.012456915 0.002790752 -0.002343075 0.002711489 0.006139817 -0.001167201 0.003292289 -0.008468178 -0.005854047 -0.002927233 0.002189183 0.009015297 -0.002867435 0.001401092 -0.000863182 0.001208299 0.008662696 0.045163975 0.048178330 -0.007845327 -0.025960405 0.011539089 0.008630390 0.021267764 -0.006255602 -0.038345644 0.024016183 -0.019497144 -0.000030968 -0.004167847 0.001615977 0.004227495 0.001462910 0.001375830 0.000171748 0.008302664 0.004681851 -0.001120589 -0.000013445 -0.000799694 -0.000382111 0.001316206 -0.000620803 0.006950026 -0.002300383 -0.001394679 0.003921115 0.004087309 -0.002474553 -0.000962010 -0.002485033 0.000831974 -0.002649392 -0.004471239 0.001891062 0.050745628 0.017026886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.088654005825 -734.088886404257 -0.000232398432 -734.088886544142 -0.000000139885 -734.088887968981 -0.000001424839 -734.088888588242 -0.000000619261 -734.088888728067 -0.000000139825 -734.088888733473 -0.000000005406 -734.088888733959 -0.000000000487 -734.088888734035 -0.000000000075 -734.088888734064 -0.000000000029 -734.088888734068 -0.000000000004 -734.088888734 11 7.218395788133e+02 -3.597617469346e+03 1.197475727264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833160 -18.788146 -18.769309 -14.086009 -14.067388 -10.062597 -10.037123 -9.967413 -9.963479 -9.962943 -9.959545 -9.926300 -9.925946 -9.923014 -9.921381 -1.037292 -0.992011 -0.958236 -0.936773 -0.818374 -0.789916 -0.762984 -0.738092 -0.696159 -0.673898 -0.650760 -0.595458 -0.572573 -0.559862 -0.552713 -0.519625 -0.504206 -0.490836 -0.458768 -0.436628 -0.432491 -0.421151 -0.418347 -0.411225 -0.394865 -0.393801 -0.381692 -0.379185 -0.358829 -0.357124 -0.334124 -0.326408 -0.309128 -0.300763 -0.285138 -0.265223 -0.258001 -0.253080 -0.248406 -0.243114 -0.238009 -0.193883 -0.137588 -0.054832 -0.046716 -0.043742 -0.039694 0.005789 0.022513 0.027866 0.044045 0.051168 0.054516 0.060477 0.084834 0.089772 0.092179 0.104124 0.113082 0.125834 0.143122 0.147073 0.160046 0.168807 0.172837 0.191359 0.204138 0.215553 0.221149 0.237636 0.246719 0.258493 0.259181 0.269961 0.288210 0.291511 0.315143 0.317946 0.323691 0.329655 0.336683 0.339988 0.345750 0.350815 0.354122 0.363201 0.371661 0.375776 0.384831 0.389848 0.398741 0.403663 0.414165 0.416442 0.422772 0.430092 0.439110 0.451813 0.462136 0.474257 0.476654 0.484529 0.504988 0.523628 0.537712 0.550039 0.577156 0.600511 0.604000 0.609180 0.621692 0.642176 0.647516 0.671423 0.679895 0.720335 0.728838 0.745445 0.746814 0.759033 0.773579 0.782776 0.786874 0.804422 0.848573 0.859716 0.863418 0.893609 0.918415 0.931449 0.949922 0.976063 0.976829 1.006823 1.033225 1.038414 1.075772 1.155309 1.194131 1.251951 1.281016 1.305794 1.307403 1.431339 1.483832 1.538695 1.654700 1.682074 7.425573 22.242589 22.276737 22.420258 22.502549 22.524339 22.554827 22.612370 22.659885 22.674205 22.758403 31.407339 31.495659 41.430170 41.509363 41.520201 29.116169 29.117212 29.117498 22.046852 22.047788 15.957834 15.957394 15.956768 15.953555 15.955380 15.957533 15.955261 15.955262 15.954984 15.955073 2.512824 2.279284 2.850001 2.339647 1.733955 1.500111 1.532770 1.145254 1.610427 1.630464 1.730184 1.715280 1.567815 1.552918 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-0.13017 0.30442 0.08822 -0.30224 0.05816 -0.01278 -0.18133 0.02281 -0.06172 0.20798 -0.41258 0.19576 0.04891 -0.23747 0.34357 -0.01257 0.11697 0.09074 -0.32687 -0.10882 -0.18625 0.03209 -0.12284 0.07947 -0.08817 -0.29805 -0.06207 0.13760 -0.02342 0.12677 -0.02860 -0.15857 0.18537 0.07248 -0.07935 -0.06039 -0.06337 0.01837 0.14145 -0.87492 -0.45988 -0.40786 0.17039 -0.71629 0.08628 0.30411 -0.03873 -0.80755 0.21330 0.28267 1.28465 -0.78194 -0.03328 -0.09343 -0.11868 -0.35797 -0.10526 -0.06597 -0.27203 0.47851 0.08583 0.08871 -0.44372 -0.39341 0.06198 -0.13331 0.02824 -0.09378 0.20930 0.05868 0.35294 -0.01147 -0.01635 -0.00705 0.05514 0.01988 -0.03366 -0.00363 0.00152 0.04905 -0.00405 -0.00848 0.00115 -0.00707 -0.00786 -0.00027 -0.00028 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21368 0.78354 1.11517 1.27657 1.26844 0.33307 0.47189 0.47830 0.01663 0.02365 0.01975 1.13256 0.85914 0.97881 0.85959 1.26971 1.01667 1.07749 0.41540 0.27739 0.33929 1.13238 0.85936 0.95539 0.89199 1.11940 1.06456 1.25659 0.33644 0.29615 0.51204 1.13256 0.85914 0.98000 0.85098 1.14528 1.20395 1.01976 0.29225 0.38071 0.36189 1.15916 0.83114 0.82124 0.76801 0.84371 1.02097 1.21455 0.08552 0.18820 0.43776 1.15917 0.83120 0.82559 0.71526 0.89878 1.11852 1.07185 0.14446 0.34193 0.27781 1.17443 0.81408 0.77184 0.31624 0.87033 0.88889 0.80336 -0.12577 -0.06246 0.07413 1.17432 0.81416 0.74745 0.54530 0.89164 0.90066 0.83988 0.06095 0.19885 0.23887 1.17432 0.81416 0.74947 0.51439 0.92979 0.87379 0.82884 0.15960 0.08485 0.19760 1.17440 0.81411 0.75714 0.51265 0.93853 0.87031 0.80203 0.13179 0.01738 0.13399 1.17440 0.81409 0.75636 0.52110 0.88940 0.90586 0.81497 -0.08498 0.17610 0.19372 1.17450 0.81407 0.74505 0.65907 0.82540 0.87714 0.82965 0.02551 0.08726 0.19806 1.17455 0.81412 0.79704 0.22763 0.88725 0.81433 0.78846 0.08438 0.10074 0.10118 1.17447 0.81399 0.76575 0.55507 0.90747 0.94690 0.72711 0.09482 0.03357 0.20529 1.17442 0.81409 0.76262 0.51448 0.89070 0.94689 0.76770 0.11612 0.03937 0.24086 1.17465 0.81401 0.81014 0.21959 0.91664 0.78649 0.73707 0.12065 0.07589 0.16291 0.51333 0.25566 0.51362 0.24809 0.49250 0.19591 0.51245 0.23893 0.51247 0.24087 0.49076 0.17546 0.50228 0.21412 0.50909 0.22740 0.47137 0.14089 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O O N N C C C C C C C C C C H H H H H H H H H -0.000686 -0.226043 -0.424293 -0.226505 -0.370267 -0.384581 0.474924 -0.412065 -0.326819 -0.152329 -0.161028 -0.235701 0.210320 -0.224447 -0.267246 0.181969 0.231013 0.238290 0.311585 0.248620 0.246657 0.333779 0.283598 0.263509 0.387746 0.00000 7.74184437e-01 5.63939150e-01 1.41760550e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9678 1.4334 3.6032 4.3485 -110.5532 -100.7147 -104.0639 19.0433 -0.1009 -7.5314 -5.4426 4.3959 1.0467 19.0433 -0.1009 -7.5314 185.0479 -12.9603 66.5172 63.3553 21.4078 50.9612 64.6195 -8.1721 32.5963 0.7323 -8219.3912 -1137.3297 -573.3872 913.2920 -427.1385 348.6119 130.1236 -448.8370 189.1046 -1338.8800 -1480.9179 -273.5925 26.1614 -157.5718 91.0296 0 -734.0888887 3.328E-9 4.388E-5 -4.0464512,3.2682338,0.7782174,14.1582548,-0.0750144,-5.599399 C01 [X(C10H9Br1N2O3)] 0.7741844 0.5639391 1.4176055 @ 0.000023210 -0.000012581 0.000013648 -0.000054509 -0.000018998 -0.000022210 0.000017516 -0.000122849 -0.000033554 -0.000025315 0.000024818 -0.000007296 0.000054321 -0.000047620 0.000106384 0.000026530 0.000026324 -0.000059653 -0.000110906 0.000097227 -0.000090755 0.000001009 -0.000032882 0.000021749 0.000031136 -0.000016398 0.000016363 0.000011763 0.000018522 -0.000009480 -0.000014135 -0.000015520 0.000010348 -0.000034554 0.000015443 -0.000018254 0.000153169 0.000034535 0.000083348 0.000004644 -0.000052631 -0.000053458 0.000057463 0.000041529 -0.000022290 -0.000017769 0.000099704 0.000068362 0.000006037 0.000009793 -0.000007790 -0.000010880 -0.000006636 -0.000002416 -0.000025900 -0.000031031 -0.000024966 0.000001766 -0.000003404 0.000002852 0.000001232 -0.000003037 0.000000983 -0.000033389 0.000000396 0.000028342 -0.000039597 -0.000003813 0.000005318 -0.000009141 -0.000010811 -0.000008763 -0.000013698 0.000009921 0.000003188 276.02259999999984 AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25BrO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000229305 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.02259999999984 0 1 AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25BrO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3733.inp" -scrdir="/scratch/" chk=000229305-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 000229305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000052 0.022772 0.008307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.674712e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.2132927807 179 415 179 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.02259999999984 AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25BrO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.661193 0.000000 10.330333 5.956306 0.000000 11.176554 5.196060 2.332405 0.000000 6.208170 2.804774 6.495649 6.610364 0.000000 7.042603 2.336207 5.154448 5.224476 1.401954 0.000000 4.787167 3.521068 7.047810 7.409033 1.422786 2.441023 0.000000 4.249717 4.396312 8.465951 8.748814 2.443020 3.715065 1.420579 0.000000 4.253589 4.060943 6.474322 7.167471 2.485082 2.888487 1.417650 2.450608 0.000000 2.930001 5.496636 9.260489 9.717666 3.739679 4.890692 2.456048 1.408908 2.830928 0.000000 2.929994 5.233716 7.482473 8.322780 3.767766 4.296909 2.453377 2.826278 1.411846 2.453204 0.000000 1.965828 5.842740 8.817102 9.519103 4.242587 5.111853 2.821340 2.434536 2.437519 1.411065 1.408628 0.000000 7.702533 1.265264 4.901364 4.435687 2.441317 1.401206 3.333900 4.502918 3.681157 5.633353 5.001813 5.829578 0.000000 8.784376 2.417076 3.645438 2.940468 3.767964 2.454464 4.630500 5.901421 4.679966 6.964227 5.965165 6.981102 1.496088 0.000000 8.888159 3.617872 2.368481 2.452988 4.352278 2.971144 5.050462 6.433711 4.775103 7.376876 5.985398 7.175315 2.535462 1.362376 0.000000 10.184737 4.847113 1.403036 1.252543 5.824775 4.432775 6.527319 7.913803 6.168312 8.826330 7.302118 8.548717 3.889277 2.475201 1.485121 0.000000 5.098409 4.533353 9.064497 9.153159 2.667078 4.043226 2.187431 1.096411 3.446836 2.168711 3.922671 3.426289 4.774725 6.238080 6.923788 8.405000 0.000000 5.100951 3.931149 5.410755 6.245687 2.736265 2.578230 2.182982 3.445075 1.093883 3.924729 2.171277 3.426978 3.288485 3.988754 3.857402 5.189952 4.356190 0.000000 6.715366 2.707077 7.175912 7.003620 1.025403 2.037471 2.088362 2.613831 3.353505 4.010560 4.528829 4.777342 2.697184 4.108422 4.928200 6.361725 2.421100 3.702245 0.000000 3.033929 6.307463 10.343180 10.739730 4.614594 5.850292 3.446467 2.173421 3.924612 1.093690 3.444675 2.181187 6.560338 7.940606 8.421161 9.878379 2.494426 5.018392 4.716234 0.000000 3.033153 5.897869 7.363094 8.410580 4.655553 4.955916 3.443582 3.920161 2.175104 3.444558 1.093891 2.178086 5.579931 6.337129 6.161214 7.349079 5.016551 2.497579 5.485852 4.349009 0.000000 7.507778 3.240200 4.670512 5.022091 2.072647 1.022682 3.057668 4.357107 3.309498 5.486530 4.697862 5.613524 2.116387 2.631400 2.753811 4.125429 4.706464 2.810600 2.761791 6.465036 5.250362 0.000000 9.664940 2.682633 4.042668 2.644207 4.592348 3.374445 5.513126 6.695083 5.656192 7.787182 6.915440 7.873205 2.200835 1.097223 2.130223 2.682482 6.931800 5.019504 4.745479 8.716515 7.298023 3.611113 0.000000 8.179344 3.999844 2.474010 3.368241 4.067507 2.790876 4.578174 5.997024 4.108095 6.839007 5.260619 6.518235 2.834942 2.165175 1.095458 2.199876 6.599848 3.103355 4.825088 7.912743 5.363009 2.404570 3.124879 0.000000 11.258545 6.767985 0.995473 2.416574 7.458908 6.100757 8.033961 9.450540 7.454461 10.243063 8.435786 9.780518 5.764391 4.419168 3.238969 1.973095 10.038648 6.387028 8.106771 11.325749 8.272600 5.616924 4.634799 3.461835 0.000000 C10H9BrN2O3 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 0 276.02259999999984 AuxInfo=1/0/N:10,11,8,9,14,15,12,7,13,16,1,5,6,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:25BrO1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s1s10s11;s2s6;s13;s14;s3s4s15;s8;s9;s5;s10;s11;s6;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8427359 0.1160309 0.1059847 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= 6441 NPrTT= 32988 LenC2= 5645 LenP2D= 18725. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 7.69D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -733.758509397065 -733.808904051631 -0.050394654566 -733.852678390517 -0.043774338887 -733.071072532974 0.781605857543 -734.026075443120 -0.955002910146 -733.949522125358 0.076553317762 -734.055883235098 -0.106361109740 -734.086455023367 -0.030571788269 -734.088636407651 -0.002181384284 -734.088836273932 -0.000199866281 -734.088851544780 -0.000015270847 -734.088854318210 -0.000002773430 -734.088854646579 -0.000000328369 -734.088854674070 -0.000000027490 -734.088854677819 -0.000000003750 -734.088854678166 -0.000000000346 -734.088854678248 -0.000000000083 -734.088854678249 0.000000000000 -734.088854678 18 7.218399240483e+02 -3.597618084073e+03 1.197476012566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807178. IVT= 117163 IEndB= 117163 NGot= 939524096 MDV= 809632829 LenX= 809632829 LenY= 809600347 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523663 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132697729. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 3.92D+02 1.01D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 1.30D+02 2.30D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 6.18D-01 1.15D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 5.94D-04 3.08D-03. 65 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 1.07D-07 2.81D-05. 13 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 8.77D-12 3.64D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 1.07D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.958 -3.092 150.849 -7.568 8.781 81.351 359.554 -2.409 315.857 -20.978 41.276 164.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1218.400S Fri Jan 5 17:28:40 2018 -18.83316 -18.78814 -18.76930 -14.08601 -14.06738 -10.06260 -10.03711 -9.96740 -9.96348 -9.96294 -9.95954 -9.92629 -9.92594 -9.92301 -9.92137 -1.03729 -0.99201 -0.95824 -0.93677 -0.81837 -0.78991 -0.76298 -0.73809 -0.69616 -0.67390 -0.65076 -0.59546 -0.57257 -0.55986 -0.55271 -0.51962 -0.50420 -0.49083 -0.45877 -0.43663 -0.43249 -0.42115 -0.41834 -0.41122 -0.39486 -0.39380 -0.38168 -0.37918 -0.35883 -0.35712 -0.33413 -0.32641 -0.30913 -0.30076 -0.28514 -0.26522 -0.25800 -0.25310 -0.24841 -0.24311 -0.23800 -0.19388 -0.13759 -0.05482 -0.04671 -0.04374 -0.03969 0.00580 0.02252 0.02787 0.04406 0.05117 0.05452 0.06045 0.08484 0.08977 0.09218 0.10413 0.11310 0.12586 0.14314 0.14708 0.16006 0.16883 0.17284 0.19138 0.20417 0.21557 0.22118 0.23765 0.24674 0.25852 0.25923 0.27001 0.28823 0.29154 0.31518 0.31797 0.32374 0.32968 0.33669 0.34003 0.34579 0.35086 0.35414 0.36322 0.37166 0.37580 0.38485 0.38987 0.39877 0.40370 0.41420 0.41644 0.42289 0.43011 0.43912 0.45183 0.46218 0.47426 0.47665 0.48449 0.50501 0.52369 0.53775 0.55004 0.57716 0.60052 0.60400 0.60919 0.62170 0.64222 0.64750 0.67144 0.67994 0.72033 0.72885 0.74543 0.74681 0.75904 0.77359 0.78280 0.78687 0.80443 0.84857 0.85970 0.86342 0.89360 0.91842 0.93145 0.94995 0.97608 0.97683 1.00684 1.03327 1.03841 1.07576 1.15532 1.19415 1.25196 1.28105 1.30587 1.30743 1.43135 1.48385 1.53869 1.65472 1.68208 7.42553 22.24259 22.27674 22.42026 22.50256 22.52435 22.55483 22.61238 22.65989 22.67421 22.75841 31.40734 31.49567 41.43017 41.50937 41.52021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O O N N C C C C C C C C C C H H H H H H H H H -0.000714 -0.226128 -0.424295 -0.226501 -0.370356 -0.384698 0.475261 -0.411944 -0.327096 -0.152365 -0.160995 -0.235746 0.210524 -0.224461 -0.267193 0.181968 0.231017 0.238291 0.311584 0.248637 0.246628 0.333785 0.283573 0.263481 0.387743 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 Br O O O N N C C C C C C C C C C -0.000714 -0.226128 -0.036552 -0.226501 -0.058773 -0.050913 0.475261 -0.180926 -0.088804 0.096272 0.085633 -0.235746 0.210524 0.059112 -0.003712 0.181968 0.00000 9.01080070e-01 -1.13243225e-01 -1.44992261e+00 2.29958229e+02 -3.09187903e+00 1.50848529e+02 -7.56785513e+00 8.78078131e+00 8.13510231e+01 -9.0419 -4.1302 -0.0007 -0.0006 0.0001 2.7193 12.8520 20.9377 33.0448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6239 20.8987 33.0218 45.8456 82.2113 96.7136 129.2620 154.6406 172.6607 220.1684 227.9693 268.4140 285.6578 318.4114 371.6488 407.0265 426.7257 452.4458 510.8116 520.3129 537.1874 579.4139 582.3110 621.7981 642.7420 661.6341 697.3034 717.4601 732.2326 807.4275 818.8883 827.9928 885.5284 923.3918 931.7445 937.4675 952.9118 985.2680 995.2343 1052.9159 1060.6304 1109.7132 1157.7656 1181.1686 1217.1979 1236.8810 1261.1464 1289.3078 1304.8146 1327.3449 1359.6235 1403.8796 1444.2071 1474.8239 1491.9603 1587.1529 1596.6233 1611.0134 1643.5187 1654.7712 3131.2055 3145.1674 3152.5585 3152.8425 3170.2140 3174.7190 3492.2095 3520.7059 3525.3245 9.0704 9.4441 4.0280 11.2036 7.5966 6.6798 5.9475 2.6314 8.7916 4.6222 5.9337 7.0912 3.5985 4.1817 6.6888 2.9462 4.1988 2.2699 2.7710 3.8430 1.3853 4.3921 1.8428 6.7106 2.4015 2.9784 3.3640 4.9640 7.1092 1.3211 1.6870 3.6159 2.3714 6.9167 3.9212 1.3422 1.3564 4.5257 1.1109 2.1592 2.5894 1.4462 3.6730 1.1129 1.3161 2.6588 1.3859 1.2793 3.2085 2.1682 4.0616 4.2966 1.5939 2.4634 1.4425 7.7380 5.2940 6.3451 9.1952 6.3176 1.0897 1.0964 1.0884 1.0878 1.0953 1.0968 1.0764 1.0788 1.0643 0.0009 0.0024 0.0026 0.0139 0.0303 0.0368 0.0585 0.0371 0.1544 0.1320 0.1817 0.3010 0.1730 0.2498 0.5443 0.2876 0.4505 0.2738 0.4260 0.6130 0.2355 0.8688 0.3682 1.5287 0.5845 0.7682 0.9637 1.5055 2.2458 0.5075 0.6665 1.4606 1.0956 3.4747 2.0057 0.6950 0.7257 2.5885 0.6483 1.4103 1.7162 1.0493 2.9008 0.9148 1.1489 2.3965 1.2987 1.2530 3.2185 2.2507 4.4237 4.9892 1.9587 3.1570 1.8918 11.4846 7.9513 9.7025 14.6340 10.1924 6.2946 6.3899 6.3736 6.3711 6.4859 6.5133 7.7343 7.8785 7.7930 3.9240 0.6627 0.2919 1.0338 0.5323 1.2155 3.1990 10.0176 0.6677 5.3276 2.1548 12.3225 10.8376 1.4592 9.6499 0.5839 29.6754 78.1487 28.2201 74.9340 155.2631 55.9472 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