Gaussian 09 GINC-KIMIK2019 CBGUSER 000066483 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 547.7779999999999 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,9,10,15,16,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:28BrBrBrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s9;s10;s5s10s11;s6s9s12;s7s9;s8s10;s1s11;s2s12;s3s15;s4s16;s17s19;s18s20;s21;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13550.inp" -scrdir="/scratch/" chk=000066483.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066483 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 79 79 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 15 16 17 18 19 20 21 22 17 18 19 20 13 14 15 25 26 16 27 28 11 14 15 12 13 16 13 17 14 18 19 20 21 22 21 22 23 24 1.9116 1.9121 1.9025 1.9021 1.2221 1.2221 1.4174 1.0092 1.0119 1.4172 1.0119 1.0092 1.3964 1.4773 1.4 1.3965 1.4771 1.3999 1.4772 1.4001 1.477 1.4 1.3952 1.3952 1.3952 1.3952 1.3934 1.3935 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 25 16 16 27 11 11 14 12 12 13 9 9 13 10 10 14 5 5 10 6 6 9 7 7 9 8 8 10 1 1 11 2 2 12 3 3 15 4 4 16 17 17 19 18 18 20 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 26 26 27 28 28 14 15 15 13 16 16 13 17 17 14 18 18 10 11 11 9 12 12 9 19 19 10 20 20 11 21 21 12 22 22 15 21 21 16 22 22 19 23 23 20 24 24 121.3998 119.3432 119.2557 119.3407 121.4025 119.2561 120.4755 119.9153 119.6092 120.4713 119.9204 119.6083 120.4791 119.9173 119.6036 120.4856 119.9048 119.6095 119.4095 121.5444 119.046 119.3863 121.5713 119.0424 122.1739 117.8433 119.9827 122.1729 117.8427 119.9844 127.1737 112.8467 119.9795 127.1649 112.8428 119.9923 122.2403 117.6577 120.1019 122.2642 117.6325 120.1033 120.1032 120.5222 119.3747 120.0947 120.527 119.3782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 27 27 28 28 14 14 15 15 11 11 15 15 11 11 14 14 13 13 16 16 12 12 16 16 12 12 13 13 9 9 17 17 9 9 13 13 10 10 18 18 10 10 14 14 7 7 9 9 8 8 10 10 1 1 11 11 2 2 12 12 3 3 15 15 4 4 16 16 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 9 19 9 19 10 20 10 20 13 17 13 17 6 12 6 12 7 19 7 19 14 18 14 18 5 11 5 11 8 20 8 20 5 10 5 10 1 21 1 21 6 9 6 9 2 22 2 22 3 21 3 21 4 22 4 22 19 23 19 23 20 24 20 24 17 23 17 23 18 24 18 24 -0.2737 179.8051 -179.8681 0.2107 -179.9012 0.1582 -0.1912 179.8683 -0.0187 179.9821 179.9945 -0.0047 -179.877 0.0495 0.1099 -179.9637 -179.9339 -0.0143 0.0791 179.9987 -0.028 179.9825 179.9801 -0.0095 -179.8989 0.0586 0.093 -179.9494 -179.93 0.0093 0.078 -179.9827 179.9218 -0.0348 -0.079 179.9644 179.9649 0.019 -0.0343 -179.9802 179.8991 -0.0256 -0.1113 179.9639 179.9542 0.0001 -0.0354 -179.9895 -0.0115 179.9422 -179.9346 0.0191 -0.0788 179.9421 179.9793 0.0002 -179.9675 0.0213 -0.0143 179.9745 -179.9509 0.042 0.0094 -179.9977 179.9509 -0.038 -0.0048 -179.9937 -179.9897 0.0174 -0.0096 179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 49248 LenC2= 9114 LenP2D= 30034. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 236 RedAO= T EigKep= 1.04D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01068 0.01068 0.01070 0.01462 0.01464 0.01465 0.01474 0.01547 0.01638 0.01767 0.01806 0.01855 0.01877 0.01939 0.01950 0.02114 0.02114 0.02117 0.02119 0.02156 0.02157 0.02160 0.02161 0.02166 0.02167 0.12193 0.15942 0.16000 0.16000 0.16000 0.16018 0.17453 0.17682 0.17905 0.18138 0.22018 0.22556 0.23490 0.23823 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.25233 0.31183 0.32753 0.33236 0.33966 0.34438 0.34971 0.35002 0.37557 0.40191 0.42364 0.42873 0.43600 0.44158 0.45076 0.45154 0.45515 0.45660 0.45667 0.46016 0.46066 0.46107 0.46441 0.46559 0.50135 0.56459 0.81327 0.94467 0.98721 RFO step: Lambda=-4.53972296D-06. 1 2 3 0.00160753 0.00000157 0.00000000 0.00000137 0.00000029 0.00000029 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.69725 3.69725 3.70246 3.70246 2.43306 2.43306 2.58131 1.95600 1.92659 2.58130 1.92659 1.95600 2.72324 2.79216 2.74642 2.72325 2.79217 2.74643 2.82176 2.68105 2.82179 2.68106 2.71326 2.71326 2.68163 2.68163 2.62661 2.62660 2.06434 2.06434 2.02721 2.09355 2.16243 2.09355 2.02720 2.16244 2.10944 2.11117 2.06258 2.10944 2.11118 2.06257 2.07800 2.07252 2.13266 2.07799 2.07251 2.13268 2.10310 2.08434 2.09575 2.10307 2.08436 2.09575 2.13534 2.10602 2.04182 2.13534 2.10602 2.04182 2.20534 1.96949 2.10836 2.20537 1.96946 2.10836 2.08131 2.06883 2.13305 2.08131 2.06883 2.13305 2.09944 2.08806 2.09568 2.09945 2.08805 2.09568 0.00084 -3.14054 3.14135 -0.00003 3.14141 -0.00005 0.00048 -3.14097 0.00020 -3.14154 -3.14127 0.00017 -3.14092 0.00137 0.00056 -3.14033 -3.14152 -0.00013 0.00019 3.14158 0.00047 -3.14137 -3.14109 0.00025 -3.14092 0.00110 0.00064 -3.14053 3.14155 -0.00018 -0.00001 3.14145 3.14058 -0.00144 -0.00086 3.14031 3.14138 -0.00008 -0.00037 3.14135 3.14058 -0.00171 -0.00075 3.14015 3.14130 -0.00015 -0.00056 3.14118 -0.00005 3.14140 -3.14144 0.00001 -0.00005 3.14146 -3.14151 0.00000 -3.14152 0.00005 -0.00004 3.14153 -3.14149 0.00011 -0.00003 3.14158 3.14152 -0.00005 0.00008 -3.14149 -3.14158 0.00001 0.00010 -3.14150 0.00003 0.00003 -0.00010 -0.00010 0.00040 0.00040 -0.00043 0.00006 0.00002 -0.00042 0.00002 0.00007 0.00033 -0.00005 -0.00026 0.00032 -0.00005 -0.00026 0.00031 0.00040 0.00029 0.00038 -0.00023 -0.00023 0.00016 0.00016 0.00019 0.00019 0.00007 0.00007 -0.00009 -0.00005 0.00015 -0.00005 -0.00009 0.00014 0.00011 0.00004 -0.00015 0.00011 0.00004 -0.00014 -0.00018 -0.00014 0.00032 -0.00017 -0.00014 0.00031 -0.00041 0.00033 0.00007 -0.00039 0.00032 0.00007 -0.00015 -0.00006 0.00021 -0.00016 -0.00006 0.00021 0.00037 -0.00026 -0.00011 0.00035 -0.00024 -0.00011 0.00008 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00009 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 -0.00005 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00014 0.00013 0.00005 0.00005 -0.00008 -0.00008 -0.00013 0.00000 0.00004 -0.00013 0.00004 0.00000 0.00006 0.00024 0.00022 0.00006 0.00024 0.00022 0.00032 0.00030 0.00031 0.00029 0.00011 0.00011 -0.00005 -0.00005 -0.00004 -0.00004 0.00005 0.00005 0.00030 -0.00001 -0.00029 -0.00001 0.00030 -0.00029 0.00006 0.00015 -0.00021 0.00006 0.00014 -0.00021 0.00004 -0.00019 0.00015 0.00004 -0.00019 0.00014 -0.00010 0.00021 -0.00010 -0.00009 0.00020 -0.00010 0.00032 -0.00020 -0.00013 0.00032 -0.00020 -0.00013 0.00018 -0.00025 0.00007 0.00017 -0.00024 0.00007 -0.00015 0.00010 0.00005 -0.00015 0.00010 0.00005 0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00003 -0.00016 -0.00018 0.00000 -0.00002 0.00000 -0.00001 -0.00010 -0.00011 0.00002 0.00003 0.00000 0.00002 0.00002 -0.00008 0.00003 -0.00007 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00000 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00008 -0.00004 0.00005 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00029 -0.00028 -0.00069 -0.00069 0.00067 0.00067 -0.00085 0.00026 -0.00004 -0.00084 -0.00004 0.00026 0.00058 -0.00054 -0.00064 0.00057 -0.00056 -0.00065 -0.00005 0.00004 -0.00009 0.00002 -0.00070 -0.00069 0.00036 0.00037 0.00029 0.00030 0.00007 0.00007 -0.00129 -0.00031 0.00161 -0.00031 -0.00129 0.00160 -0.00012 -0.00043 0.00055 -0.00011 -0.00043 0.00055 -0.00049 0.00015 0.00033 -0.00047 0.00017 0.00031 -0.00072 0.00012 0.00060 -0.00067 0.00008 0.00060 -0.00059 -0.00019 0.00078 -0.00061 -0.00017 0.00077 0.00056 -0.00028 -0.00028 0.00052 -0.00024 -0.00028 0.00041 -0.00008 -0.00034 0.00042 -0.00008 -0.00034 0.00012 -0.00018 0.00005 0.00012 -0.00017 0.00006 -0.00313 -0.00367 0.00014 -0.00041 0.00006 -0.00028 -0.00200 -0.00234 0.00076 0.00087 0.00032 0.00043 -0.00068 -0.00179 -0.00025 -0.00136 -0.00107 -0.00055 -0.00150 -0.00097 0.00030 0.00061 -0.00001 0.00030 -0.00061 -0.00132 -0.00031 -0.00102 -0.00069 -0.00037 -0.00099 -0.00067 0.00008 0.00078 -0.00004 0.00067 -0.00015 -0.00005 -0.00004 0.00006 0.00015 0.00124 -0.00018 0.00092 -0.00016 -0.00004 0.00016 0.00028 0.00046 0.00081 -0.00006 0.00030 0.00031 0.00051 -0.00001 0.00019 -0.00011 0.00009 -0.00020 0.00000 -0.00003 0.00007 -0.00013 -0.00003 0.00043 0.00022 0.00007 -0.00013 0.00026 0.00015 0.00006 -0.00005 -0.00015 -0.00015 -0.00064 -0.00064 0.00059 0.00059 -0.00098 0.00027 0.00000 -0.00096 0.00000 0.00027 0.00064 -0.00031 -0.00042 0.00062 -0.00032 -0.00043 0.00027 0.00034 0.00023 0.00031 -0.00058 -0.00058 0.00031 0.00032 0.00025 0.00026 0.00012 0.00012 -0.00099 -0.00032 0.00131 -0.00032 -0.00099 0.00131 -0.00005 -0.00029 0.00034 -0.00005 -0.00029 0.00034 -0.00045 -0.00003 0.00048 -0.00043 -0.00002 0.00045 -0.00082 0.00033 0.00049 -0.00077 0.00028 0.00049 -0.00027 -0.00038 0.00065 -0.00028 -0.00036 0.00065 0.00074 -0.00053 -0.00021 0.00069 -0.00048 -0.00021 0.00026 0.00002 -0.00028 0.00026 0.00002 -0.00028 0.00017 -0.00019 0.00002 0.00016 -0.00018 0.00002 -0.00329 -0.00385 0.00014 -0.00043 0.00006 -0.00029 -0.00210 -0.00245 0.00078 0.00090 0.00033 0.00045 -0.00066 -0.00187 -0.00022 -0.00143 -0.00111 -0.00057 -0.00155 -0.00101 0.00029 0.00062 -0.00003 0.00031 -0.00061 -0.00137 -0.00031 -0.00107 -0.00071 -0.00037 -0.00102 -0.00068 0.00008 0.00083 -0.00004 0.00071 -0.00016 -0.00005 -0.00003 0.00007 0.00013 0.00132 -0.00022 0.00098 -0.00017 -0.00005 0.00017 0.00030 0.00046 0.00084 -0.00007 0.00031 0.00031 0.00052 -0.00002 0.00019 -0.00011 0.00010 -0.00021 0.00000 -0.00003 0.00008 -0.00014 -0.00002 0.00045 0.00024 0.00008 -0.00014 0.00027 0.00016 0.00006 -0.00005 3.69710 3.69710 3.70182 3.70182 2.43365 2.43365 2.58034 1.95627 1.92659 2.58034 1.92659 1.95627 2.72389 2.79186 2.74600 2.72388 2.79184 2.74600 2.82203 2.68138 2.82202 2.68137 2.71267 2.71268 2.68195 2.68195 2.62685 2.62686 2.06446 2.06446 2.02621 2.09322 2.16375 2.09322 2.02621 2.16374 2.10938 2.11089 2.06292 2.10939 2.11089 2.06291 2.07756 2.07249 2.13314 2.07756 2.07249 2.13313 2.10228 2.08467 2.09624 2.10230 2.08464 2.09624 2.13507 2.10564 2.04247 2.13506 2.10566 2.04247 2.20608 1.96896 2.10815 2.20606 1.96898 2.10815 2.08157 2.06885 2.13276 2.08157 2.06885 2.13276 2.09961 2.08787 2.09570 2.09961 2.08787 2.09570 -0.00245 3.13879 3.14148 -0.00046 3.14146 -0.00034 -0.00162 3.13977 0.00098 -3.14064 -3.14095 0.00061 -3.14159 -0.00050 0.00033 3.14142 3.14056 -0.00069 -0.00137 3.14057 0.00076 -3.14075 -3.14112 0.00056 -3.14154 -0.00028 0.00033 3.14159 3.14084 -0.00055 -0.00103 3.14077 3.14066 -0.00060 -0.00090 3.14102 3.14122 -0.00014 -0.00040 3.14143 3.14071 -0.00038 -0.00097 3.14112 3.14112 -0.00020 -0.00038 3.14148 0.00041 -3.14095 -3.14152 0.00031 0.00027 -3.14121 -3.14153 0.00019 3.14155 0.00015 -0.00025 3.14154 -3.14152 0.00020 -0.00016 3.14155 -3.14121 0.00019 0.00015 3.14155 -3.14131 0.00016 0.00016 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000427 0.000150 0.009625 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.618775e-06 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 15 16 17 18 19 20 21 22 17 18 19 20 13 14 15 25 26 16 27 28 11 14 15 12 13 16 13 17 14 18 19 20 21 22 21 22 23 24 1.9565 1.9565 1.9593 1.9593 1.2875 1.2875 1.366 1.0351 1.0195 1.366 1.0195 1.0351 1.4411 1.4775 1.4533 1.4411 1.4776 1.4533 1.4932 1.4187 1.4932 1.4188 1.4358 1.4358 1.4191 1.4191 1.3899 1.3899 1.0924 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 15 15 25 16 16 27 11 11 14 12 12 13 9 9 13 10 10 14 5 5 10 6 6 9 7 7 9 8 8 10 1 1 11 2 2 12 3 3 15 4 4 16 17 17 19 18 18 20 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 26 26 27 28 28 14 15 15 13 16 16 13 17 17 14 18 18 10 11 11 9 12 12 9 19 19 10 20 20 11 21 21 12 22 22 15 21 21 16 22 22 19 23 23 20 24 24 116.1503 119.9514 123.8982 119.9513 116.1502 123.8985 120.8617 120.9614 118.1769 120.8619 120.9617 118.1764 119.0608 118.7467 122.1925 119.06 118.7462 122.1938 120.4986 119.4236 120.0777 120.4971 119.4251 120.0778 122.346 120.6662 116.9878 122.3462 120.6661 116.9877 126.3566 112.8433 120.8002 126.3585 112.8416 120.7999 119.2502 118.5352 122.2146 119.25 118.5353 122.2147 120.2893 119.6369 120.0738 120.2898 119.6366 120.0737 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 25 25 26 26 27 27 28 28 14 14 15 15 11 11 15 15 11 11 14 14 13 13 16 16 12 12 16 16 12 12 13 13 9 9 17 17 9 9 13 13 10 10 18 18 10 10 14 14 7 7 9 9 8 8 10 10 1 1 11 11 2 2 12 12 3 3 15 15 4 4 16 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 15 15 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 9 19 9 19 10 20 10 20 13 17 13 17 6 12 6 12 7 19 7 19 14 18 14 18 5 11 5 11 8 20 8 20 5 10 5 10 1 21 1 21 6 9 6 9 2 22 2 22 3 21 3 21 4 22 4 22 19 23 19 23 20 24 20 24 17 23 17 23 18 24 18 0.0481 180.0602 179.986 -0.002 179.9893 -0.0027 0.0276 180.0355 0.0115 -179.9971 -179.9818 0.0096 -179.9616 0.0786 0.0319 180.0721 180.0043 -0.0074 0.0108 179.9991 0.0272 -179.9873 -179.9712 0.0144 -179.9617 0.0628 0.0367 180.0612 179.9976 -0.01 -0.0008 179.9916 179.9419 -0.0823 -0.0491 179.9266 179.9878 -0.0048 -0.0211 179.9863 179.9419 -0.0978 -0.0431 179.9172 179.9831 -0.0085 -0.0318 179.9766 -0.0028 -180.0111 -179.9913 0.0003 -0.0026 -180.0077 -179.9951 -0.0002 180.0043 0.003 -0.0021 179.9966 -179.9942 0.0064 -0.0015 179.9991 -180.0039 -0.0026 0.0044 180.0057 -179.9991 0.0003 0.006 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 547.7779999999999 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,9,10,15,16,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:28BrBrBrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s9;s10;s5s10s11;s6s9s12;s7s9;s8s10;s1s11;s2s12;s3s15;s4s16;s17s19;s18s20;s21;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.552392 0.000000 5.546967 8.285904 0.000000 8.285722 5.546547 11.211557 0.000000 2.820518 6.547499 6.872501 5.465660 0.000000 6.547001 2.821034 5.465338 6.872230 5.338826 0.000000 6.108349 5.292348 3.092712 9.057074 6.052511 2.523389 0.000000 5.292109 6.108527 9.057349 3.092885 2.523604 6.052452 7.582741 0.000000 4.247962 4.768924 4.199280 7.030686 3.608248 2.333995 2.466252 5.184821 0.000000 4.768663 4.248353 7.031117 4.198925 2.334162 3.608441 5.185100 2.465971 2.903972 0.000000 2.974717 5.651517 4.695324 6.709705 2.358910 3.591984 3.733335 4.362027 1.396409 2.546128 0.000000 5.651218 2.975033 6.709905 4.694918 3.592148 2.359031 4.362156 3.733200 2.546042 1.396521 2.903837 0.000000 3.293544 5.469497 6.172145 5.380172 1.222093 4.116814 4.961146 2.885595 2.494911 1.477134 1.477183 2.494868 0.000000 5.469258 3.293669 5.380506 6.171550 4.116844 1.222071 2.885910 4.960882 1.477274 2.494928 2.494947 1.476999 2.894901 0.000000 4.695456 5.548859 2.898008 8.409178 4.777759 2.772857 1.417387 6.557805 1.400029 4.303804 2.420753 3.823824 3.777654 2.487200 0.000000 5.548585 4.695847 8.409532 2.897856 2.773103 4.777949 6.557996 1.417173 4.303711 1.399937 3.823830 2.420832 2.486988 3.777569 5.703640 0.000000 1.911637 7.013190 4.150073 7.867246 2.813661 4.753856 4.209572 5.224403 2.420816 3.823911 1.400073 4.303711 2.487087 3.777769 2.792917 4.973030 0.000000 7.012809 1.912137 7.867457 4.149342 4.753924 2.814073 5.224643 4.209247 3.823880 2.420723 4.303672 1.400031 3.777547 2.486966 4.973116 2.792805 5.703643 0.000000 4.104673 6.926722 1.902546 9.353265 5.014092 4.166979 2.408912 7.155475 2.420540 5.158855 2.793687 4.966582 4.270830 3.769248 1.395212 6.524926 2.416247 6.219633 0.000000 6.926388 4.105103 9.353554 1.902083 4.167163 5.014396 7.155679 2.408667 5.158771 2.420428 4.966555 2.793763 3.768994 4.270722 6.524946 1.395151 6.219536 2.416187 7.517389 0.000000 2.769854 7.560199 2.832366 9.114975 4.207412 4.980203 3.693410 6.585044 2.793707 4.966666 2.420539 5.158749 3.769123 4.270941 2.416233 6.219558 1.395211 6.524950 1.393382 7.387093 0.000000 7.559944 2.770207 9.115250 2.831654 4.980459 4.207788 6.585279 3.693250 4.966666 2.793707 5.158801 2.420625 4.270801 3.769030 6.219658 2.416271 6.524994 1.395173 7.387206 1.393468 7.517452 0.000000 2.813659 8.647991 2.905424 10.026922 4.881816 6.045423 4.556203 7.356644 3.882349 5.939288 3.411074 6.221852 4.647364 5.359547 3.398417 7.130700 2.162106 7.597497 2.148238 8.352882 1.088682 8.555821 0.000000 8.647598 2.813900 10.027043 2.904607 6.045550 4.882128 7.356769 4.555955 5.939169 3.882209 6.221765 3.411017 5.359267 4.647147 7.130689 3.398332 7.597408 2.162006 8.352882 2.148238 8.555692 1.088542 9.605206 0.000000 6.743324 4.431197 4.089950 8.640306 6.282881 1.820420 1.009202 7.501141 2.708101 5.041966 4.092841 4.000305 5.111356 2.569585 2.125559 6.347128 4.832591 4.631540 3.335047 6.758102 4.529869 6.022877 5.461563 6.696285 0.000000 6.605088 6.171436 2.571820 10.068435 6.879679 3.473159 1.011875 8.536205 3.367757 6.165962 4.525911 5.373572 5.843222 3.897631 2.106781 7.547900 4.766917 6.219902 2.588882 8.166847 3.978019 7.587869 4.661010 8.339611 1.743704 0.000000 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0.92282 0.76205 0.07061 0.02764 0.18885 0.51152 0.20786 0.51157 0.20772 0.47484 0.14190 0.49436 0.19790 0.49436 0.19786 0.47483 0.14186 0.0040 0.0024 -0.0051 0.0069 -142.8849 -161.4170 -165.4706 10.8613 0.0070 0.0112 13.7059 -4.8262 -8.8798 10.8613 0.0070 0.0112 0.1219 0.0509 -0.1620 -0.0085 0.0249 -0.1043 0.0081 0.0156 -0.0568 -0.1012 -9560.1758 -3993.0123 -200.5760 354.2223 0.0353 318.0340 0.1807 0.1778 0.0688 -2166.0933 -1810.2457 -764.7105 0.1043 0.1702 51.3765 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 0 547.7779999999999 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,9,10,15,16,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:28BrBrBrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s9;s10;s5s10s11;s6s9s12;s7s9;s8s10;s1s11;s2s12;s3s15;s4s16;s17s19;s18s20;s21;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.732075 0.000000 5.662940 8.437227 0.000000 8.437088 5.662900 11.413126 0.000000 2.881418 6.704063 7.027478 5.555770 0.000000 6.704019 2.881579 5.555749 7.027542 5.499565 0.000000 6.179990 5.383202 3.135717 9.183846 6.141246 2.540323 0.000000 5.383058 6.179982 9.183818 3.135709 2.540349 6.141270 7.621777 0.000000 4.331782 4.864576 4.283212 7.147544 3.695166 2.402444 2.470305 5.219847 0.000000 4.864487 4.331800 7.147538 4.283210 2.402467 3.695186 5.219855 2.470304 2.933771 0.000000 3.021882 5.778461 4.805541 6.814243 2.403402 3.707248 3.777547 4.378736 1.441078 2.573777 0.000000 5.778404 3.021910 6.814260 4.805549 3.707269 2.403433 4.378758 3.777552 2.573788 1.441083 2.965658 0.000000 3.388509 5.560486 6.298718 5.452726 1.287519 4.212056 4.999501 2.885688 2.529199 1.477552 1.493213 2.538580 0.000000 5.560448 3.388600 5.452731 6.298742 4.212056 1.287519 2.885694 4.999507 1.477548 2.529206 2.538571 1.493229 2.924555 0.000000 4.817213 5.654073 2.940965 8.574925 4.919853 2.822449 1.365971 6.650458 1.453345 4.386354 2.518705 3.886198 3.873233 2.514625 0.000000 5.653951 4.817211 8.574916 2.940964 2.822473 4.919890 6.650471 1.365966 4.386354 1.453346 3.886182 2.518714 2.514622 3.873248 5.839316 0.000000 1.956502 7.150806 4.234828 8.002034 2.882674 4.863065 4.236816 5.285054 2.460922 3.883837 1.418749 4.384245 2.549482 3.822755 2.871097 5.063826 0.000000 7.150748 1.956499 8.002076 4.234830 4.863094 2.882749 5.285104 4.236818 3.883865 2.460928 4.384254 1.418758 3.822768 2.549519 5.063865 2.871104 5.802920 0.000000 4.160749 7.063342 1.959257 9.506215 5.108202 4.255073 2.434748 7.224590 2.463253 5.226184 2.846623 5.037011 4.339681 3.810608 1.435794 6.638099 2.436247 6.322893 0.000000 7.063224 4.160725 9.506220 1.959258 4.255096 5.108259 7.224617 2.434742 5.226191 2.463251 5.036998 2.846630 3.810606 4.339703 6.638111 1.435793 6.322860 2.436249 7.625894 0.000000 2.827947 7.700171 2.893511 9.269391 4.300458 5.078661 3.712618 6.665320 2.838791 5.040758 2.467462 5.241541 3.848642 4.316120 2.474104 6.331823 1.419059 6.632336 1.389940 7.503973 0.000000 7.700075 2.827918 9.269417 2.893510 5.078681 4.300532 6.665362 3.712609 5.040774 2.838787 5.241534 2.467467 4.316120 3.848672 6.331850 2.474101 6.632315 1.419060 7.503990 1.389937 7.637346 0.000000 2.849631 8.792048 2.976213 10.176761 4.961246 6.148422 4.588960 7.435174 3.931184 6.012002 3.451651 6.307031 4.724325 5.408519 3.459917 7.236885 2.177202 7.706610 2.155698 8.469053 1.092402 8.675604 0.000000 8.791951 2.849579 10.176796 2.976211 6.148442 4.961328 7.435225 4.588950 6.012019 3.931180 6.307025 3.451655 5.408518 4.724357 7.236918 3.459913 7.706590 2.177198 8.469076 2.155694 8.675607 1.092401 9.725733 0.000000 6.751646 4.438566 4.167462 8.655793 6.273344 1.711151 1.035071 7.425282 2.616845 4.961458 4.049006 3.894041 5.041605 2.453390 2.045366 6.326595 4.797036 4.581047 3.347942 6.710370 4.516826 5.993624 5.471400 6.672298 0.000000 6.697216 6.251573 2.613687 10.203328 6.987506 3.479413 1.019505 8.591598 3.390157 6.214469 4.589738 5.398258 5.902153 3.905164 2.072640 7.652601 4.814997 6.281902 2.630888 8.244091 4.015620 7.671306 4.715467 8.418377 1.813241 0.000000 6.251424 6.697194 10.203300 2.613674 3.479437 6.987536 8.591600 1.019505 6.214461 3.390155 5.398236 4.589742 3.905158 5.902161 7.652589 2.072635 6.281852 4.814995 8.244063 2.630879 7.671262 4.015608 8.418323 4.715453 8.347566 9.571753 0.000000 4.438414 6.751648 8.655750 4.167455 1.711170 6.273354 7.425270 1.035072 4.961443 2.616843 3.894015 4.049009 2.453379 5.041603 6.326571 2.045360 4.580990 4.797039 6.710330 3.347936 5.993570 4.516818 6.672235 5.471391 7.370259 8.347551 1.813244 0.000000 0.1740275 0.0694610 0.0496456 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= 229 229 229 229 229 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 49248 LenC2= 9096 LenP2D= 29835. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 236 RedAO= T EigKep= 1.11D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -849.226139168407 -849.234226984772 -0.008087816365 -849.061232856379 0.172994128393 -849.229852344791 -0.168619488412 -849.524908212743 -0.295055867952 -849.533852576167 -0.008944363423 -849.538467934988 -0.004615358821 -849.539568969609 -0.001101034621 -849.539734996484 -0.000166026875 -849.539751724182 -0.000016727698 -849.539753898433 -0.000002174251 -849.539754328210 -0.000000429777 -849.539754397946 -0.000000069736 -849.539754401393 -0.000000003447 -849.539754402294 -0.000000000901 -849.539754402429 -0.000000000135 -849.539754402438 -0.000000000010 -849.539754402 17 8.115755861013e+02 -5.121666274221e+03 1.879996368293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906995. IVT= 188526 IEndB= 188526 NGot= 939524096 MDV= 548273010 LenX= 548273010 LenY= 548216873 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.57585601e-03 9.57276554e-04 -1.98955521e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000427145 0.018268682 -0.000005470 0.000423374 -0.018085273 -0.000001793 -0.017008447 -0.007938006 0.000000064 0.017168205 0.008050301 0.000015399 0.006703119 0.079148348 -0.000065594 -0.006622862 -0.079187139 -0.000084357 -0.004619632 0.029859107 -0.000140732 0.004656274 -0.029730645 -0.000110698 0.019001646 -0.003307268 0.000022449 -0.019064042 0.003196369 0.000015739 0.008926456 0.023180165 0.000006645 -0.008812154 -0.023084634 0.000047432 0.002521762 -0.065840502 -0.000012157 -0.002718001 0.065884910 -0.000065428 -0.016440998 -0.076767403 0.000140754 0.016447851 0.076684641 0.000146827 -0.005042956 0.001775699 0.000029870 0.005035862 -0.001983884 0.000026199 -0.004823926 0.027908756 0.000007043 0.004761855 -0.028109155 -0.000050338 -0.014368212 -0.006028766 -0.000011822 0.014238306 0.006133541 0.000000731 -0.001603255 0.002348629 -0.000000247 0.001675218 -0.002403654 0.000001189 0.013677421 -0.000295611 0.000022660 -0.007327409 0.001515567 0.000040849 0.007325464 -0.001500718 0.000030427 -0.013683771 0.000307942 -0.000005642 0.079187139 0.022214301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.570829880854 -849.570858517605 -0.000028636751 -849.570827294051 0.000031223554 -849.570872455829 -0.000045161778 -849.570874053125 -0.000001597296 -849.570874077749 -0.000000024624 -849.570874139274 -0.000000061525 -849.570874141780 -0.000000002507 -849.570874141878 -0.000000000098 -849.570874141927 -0.000000000048 -849.570874141958 -0.000000000031 -849.570874142 11 8.102146621749e+02 -5.069869964955e+03 1.854866075327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906995. IVT= 188526 IEndB= 188526 NGot= 939524096 MDV= 548273010 LenX= 548273010 LenY= 548216873 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770147 -18.770145 -14.031077 -14.031076 -10.011245 -10.011227 -9.999972 -9.999965 -9.990410 -9.990404 -9.985005 -9.985000 -9.960315 -9.960306 -9.953824 -9.953815 -9.952605 -9.952598 -0.968292 -0.966112 -0.882039 -0.880800 -0.825382 -0.818235 -0.790764 -0.786415 -0.769431 -0.752023 -0.730076 -0.706939 -0.693440 -0.681556 -0.633371 -0.620006 -0.603517 -0.565748 -0.548083 -0.543219 -0.508721 -0.501086 -0.495781 -0.470648 -0.455459 -0.454797 -0.435099 -0.432505 -0.429886 -0.420762 -0.412487 -0.393953 -0.383933 -0.382899 -0.373763 -0.372057 -0.363105 -0.361835 -0.358434 -0.345092 -0.328301 -0.317548 -0.305392 -0.296243 -0.286477 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21599 0.78832 1.39811 0.90424 1.34147 0.51233 0.16618 0.53937 0.03057 0.00831 0.02111 1.21599 0.78832 1.39811 0.90425 1.34148 0.51233 0.16618 0.53937 0.03057 0.00831 0.02111 1.21522 0.79129 0.97684 1.32016 1.35947 0.20872 0.48430 0.54905 0.01225 0.01754 0.01940 1.21522 0.79129 0.97685 1.32015 1.35947 0.20873 0.48430 0.54905 0.01225 0.01754 0.01940 1.13250 0.85918 0.96581 0.89422 1.32874 1.04778 1.00062 0.45197 0.21170 0.39151 1.13250 0.85918 0.96581 0.89422 1.32874 1.04779 1.00062 0.45196 0.21170 0.39151 1.15910 0.83121 0.82327 0.77468 1.03445 0.96738 1.13910 0.25212 0.17844 0.49897 1.15910 0.83121 0.82327 0.77468 1.03445 0.96738 1.13910 0.25212 0.17843 0.49896 1.17425 0.81379 0.73828 0.51456 0.88378 0.89998 0.84444 -0.05253 -0.17928 0.26014 1.17425 0.81379 0.73828 0.51456 0.88378 0.89997 0.84444 -0.05253 -0.17931 0.26015 1.17432 0.81372 0.74687 0.49889 0.90894 0.90530 0.79628 -0.09245 -0.42627 0.20208 1.17432 0.81372 0.74686 0.49891 0.90893 0.90529 0.79628 -0.09245 -0.42627 0.20208 1.17452 0.81362 0.77827 0.39329 0.92775 0.85386 0.71837 0.19924 0.07117 0.18417 1.17452 0.81362 0.77827 0.39329 0.92775 0.85386 0.71837 0.19924 0.07118 0.18417 1.17439 0.81386 0.76466 0.34247 0.92673 0.86402 0.77556 -0.29949 -0.01056 0.16161 1.17439 0.81386 0.76466 0.34246 0.92673 0.86402 0.77556 -0.29948 -0.01056 0.16161 1.17446 0.81385 0.73213 0.78218 0.92954 0.77853 0.82483 0.18621 -0.04576 0.27433 1.17446 0.81385 0.73213 0.78218 0.92954 0.77853 0.82483 0.18620 -0.04576 0.27433 1.17445 0.81389 0.73517 0.76271 0.76487 0.92542 0.85372 -0.05415 0.24179 0.29099 1.17445 0.81389 0.73517 0.76271 0.76487 0.92542 0.85372 -0.05415 0.24179 0.29098 1.17439 0.81394 0.75939 0.50843 0.93708 0.92153 0.75971 0.06429 0.02675 0.19369 1.17439 0.81394 0.75939 0.50843 0.93708 0.92154 0.75971 0.06429 0.02675 0.19369 0.50838 0.21190 0.50838 0.21190 0.45713 0.14669 0.48740 0.19455 0.48740 0.19455 0.45713 0.14669 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 Br Br Br Br O O N N C C C C C C C C C C C C C C H H H H H H 0.073980 0.073976 0.045769 0.045768 -0.284043 -0.284039 -0.658715 -0.658714 0.102608 0.102630 0.472329 0.472324 -0.114251 -0.114260 0.486743 0.486735 -0.450308 -0.450301 -0.508866 -0.508861 -0.159212 -0.159195 0.279720 0.279720 0.396178 0.318052 0.318053 0.396180 0.00000 1.69125811e-05 1.19377711e-05 2.93860118e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0075 0.0075 -142.7021 -162.6065 -166.7470 11.8484 -0.0002 -0.0034 14.6498 -5.2546 -9.3952 11.8484 -0.0002 -0.0034 -0.0012 0.0034 -0.1378 0.0015 -0.0011 0.0123 -0.0001 0.0010 0.0622 0.0118 -9964.1493 -4171.5634 -203.3496 376.0902 -0.1364 322.0999 -0.2045 -0.1699 -0.1980 -2221.1154 -1876.4158 -793.7419 -0.0410 -0.0510 57.0736 0 -849.5708741 6.896E-9 1.779E-4 10.8917572,-3.9066863,-6.9850709,8.8089601,-0.0001485,-0.0024909 C01 [X(C14H6Br4N2O2)] 0.0000169 0.0000119 0.0029386 @ -0.000168439 0.000028399 0.000001623 0.000159739 -0.000028921 0.000000700 0.000089993 0.000056475 -0.000002582 -0.000089883 -0.000056681 -0.000001187 0.000356649 0.000350583 0.000005497 -0.000344358 -0.000353729 0.000003506 0.000012568 0.000266003 0.000041066 -0.000014743 -0.000261781 0.000025672 -0.000227687 -0.000584536 -0.000024533 0.000227517 0.000586581 -0.000008727 0.000004103 0.000058212 -0.000021638 -0.000006491 -0.000061987 -0.000043382 -0.000046457 -0.000414147 0.000038908 0.000050519 0.000413055 0.000084893 0.000051014 0.000019307 0.000010264 -0.000051355 -0.000024930 0.000007500 -0.000004207 0.000273204 -0.000002460 0.000000068 -0.000268185 -0.000002619 -0.000120170 -0.000510367 -0.000002721 0.000120755 0.000512364 -0.000002728 0.000004148 0.000068436 -0.000001283 -0.000003957 -0.000068784 0.000001059 -0.000045584 0.000047690 -0.000000127 0.000046147 -0.000047595 0.000000554 0.000124196 0.000062887 -0.000068406 -0.000050800 0.000089289 0.000002730 0.000050459 -0.000088711 0.000002219 -0.000123744 -0.000062131 -0.000043800 547.7779999999999 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,9,10,15,16,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:28BrBrBrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s9;s10;s5s10s11;s6s9s12;s7s9;s8s10;s1s11;s2s12;s3s15;s4s16;s17s19;s18s20;s21;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000066483 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H6Br4N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 547.7779999999999 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,9,10,15,16,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:28BrBrBrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s9;s10;s5s10s11;s6s9s12;s7s9;s8s10;s1s11;s2s12;s3s15;s4s16;s17s19;s18s20;s21;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8576.inp" -scrdir="/scratch/" chk=000066483-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 000066483 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 79 79 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000620 0.000184 0.004189 0.001355 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.010354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.2183827600 236 532 236 74 74 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 28 28 28 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 0 547.7779999999999 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,9,10,15,16,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:28BrBrBrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s9;s10;s5s10s11;s6s9s12;s7s9;s8s10;s1s11;s2s12;s3s15;s4s16;s17s19;s18s20;s21;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.732074 0.000000 5.662939 8.437227 0.000000 8.437088 5.662901 11.413126 0.000000 2.881418 6.704062 7.027478 5.555770 0.000000 6.704019 2.881579 5.555748 7.027542 5.499565 0.000000 6.179990 5.383201 3.135717 9.183846 6.141245 2.540323 0.000000 5.383059 6.179981 9.183818 3.135709 2.540349 6.141271 7.621776 0.000000 4.331782 4.864576 4.283211 7.147544 3.695166 2.402444 2.470304 5.219847 0.000000 4.864487 4.331800 7.147539 4.283210 2.402466 3.695187 5.219855 2.470304 2.933772 0.000000 3.021882 5.778460 4.805542 6.814243 2.403401 3.707248 3.777546 4.378736 1.441078 2.573777 0.000000 5.778404 3.021910 6.814260 4.805549 3.707269 2.403433 4.378758 3.777552 2.573789 1.441084 2.965658 0.000000 3.388509 5.560486 6.298719 5.452726 1.287519 4.212056 4.999501 2.885688 2.529199 1.477552 1.493213 2.538581 0.000000 5.560447 3.388599 5.452731 6.298742 4.212056 1.287519 2.885694 4.999507 1.477549 2.529206 2.538571 1.493229 2.924555 0.000000 4.817212 5.654072 2.940966 8.574925 4.919852 2.822449 1.365972 6.650458 1.453345 4.386354 2.518704 3.886199 3.873233 2.514624 0.000000 5.653951 4.817211 8.574916 2.940964 2.822473 4.919891 6.650471 1.365966 4.386354 1.453346 3.886182 2.518714 2.514621 3.873248 5.839316 0.000000 1.956502 7.150806 4.234827 8.002035 2.882674 4.863065 4.236816 5.285055 2.460922 3.883838 1.418749 4.384246 2.549482 3.822755 2.871096 5.063826 0.000000 7.150748 1.956499 8.002077 4.234830 4.863093 2.882750 5.285104 4.236817 3.883865 2.460928 4.384254 1.418757 3.822768 2.549519 5.063865 2.871104 5.802920 0.000000 4.160749 7.063341 1.959257 9.506215 5.108201 4.255073 2.434748 7.224590 2.463253 5.226184 2.846623 5.037012 4.339681 3.810608 1.435794 6.638099 2.436247 6.322894 0.000000 7.063225 4.160726 9.506221 1.959257 4.255096 5.108260 7.224617 2.434742 5.226192 2.463252 5.036999 2.846630 3.810607 4.339703 6.638111 1.435794 6.322861 2.436249 7.625895 0.000000 2.827947 7.700170 2.893511 9.269390 4.300458 5.078661 3.712618 6.665319 2.838790 5.040758 2.467462 5.241541 3.848642 4.316120 2.474103 6.331823 1.419059 6.632336 1.389940 7.503973 0.000000 7.700074 2.827919 9.269417 2.893510 5.078681 4.300532 6.665362 3.712609 5.040774 2.838787 5.241534 2.467466 4.316120 3.848671 6.331850 2.474101 6.632315 1.419059 7.503990 1.389937 7.637346 0.000000 2.849630 8.792048 2.976214 10.176761 4.961246 6.148422 4.588961 7.435174 3.931184 6.012002 3.451652 6.307032 4.724326 5.408519 3.459918 7.236885 2.177202 7.706611 2.155699 8.469054 1.092403 8.675604 0.000000 8.791951 2.849579 10.176796 2.976212 6.148442 4.961329 7.435224 4.588949 6.012020 3.931180 6.307025 3.451654 5.408518 4.724357 7.236917 3.459914 7.706590 2.177197 8.469076 2.155694 8.675607 1.092402 9.725733 0.000000 6.751646 4.438565 4.167462 8.655793 6.273343 1.711151 1.035072 7.425282 2.616845 4.961459 4.049006 3.894041 5.041605 2.453390 2.045366 6.326595 4.797036 4.581047 3.347942 6.710370 4.516826 5.993624 5.471401 6.672297 0.000000 6.697216 6.251573 2.613687 10.203329 6.987505 3.479413 1.019506 8.591598 3.390157 6.214469 4.589739 5.398258 5.902154 3.905164 2.072641 7.652601 4.814997 6.281903 2.630888 8.244092 4.015620 7.671306 4.715468 8.418377 1.813242 0.000000 6.251424 6.697194 10.203300 2.613674 3.479437 6.987536 8.591599 1.019505 6.214461 3.390154 5.398236 4.589742 3.905157 5.902160 7.652588 2.072634 6.281852 4.814994 8.244063 2.630879 7.671261 4.015608 8.418322 4.715453 8.347566 9.571752 0.000000 4.438414 6.751647 8.655750 4.167455 1.711170 6.273353 7.425269 1.035073 4.961443 2.616842 3.894015 4.049009 2.453379 5.041603 6.326570 2.045359 4.580990 4.797038 6.710330 3.347936 5.993570 4.516817 6.672235 5.471391 7.370258 8.347551 1.813243 0.000000 C14H6Br4N2O2 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 0 547.7779999999999 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,9,10,15,16,13,14,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:28BrBrBrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s9;s10;s5s10s11;s6s9s12;s7s9;s8s10;s1s11;s2s12;s3s15;s4s16;s17s19;s18s20;s21;s22;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1740275 0.0694610 0.0496456 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= 49248 LenC2= 9096 LenP2D= 29835. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 236 RedAO= T EigKep= 1.11D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -849.276190015807 -849.118454940931 0.157735074876 -848.948064690931 0.170390250000 -849.143993781682 -0.195929090751 -849.548571545824 -0.404577764142 -849.556546127964 -0.007974582140 -849.568684462670 -0.012138334705 -849.570610745719 -0.001926283050 -849.570855640974 -0.000244895255 -849.570880587915 -0.000024946941 -849.570893818808 -0.000013230892 -849.570895593015 -0.000001774208 -849.570895885476 -0.000000292461 -849.570895922464 -0.000000036988 -849.570895924081 -0.000000001617 -849.570895924386 -0.000000000305 -849.570895924544 -0.000000000159 -849.570895924532 0.000000000012 -849.570895925 18 8.102144421381e+02 -5.069869489070e+03 1.854865768247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907371. IVT= 188902 IEndB= 188902 NGot= 939524096 MDV= 548272634 LenX= 548272634 LenY= 548216497 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727253. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 2.87D+03 4.89D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 4.46D+02 4.59D+00. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 3.62D+00 2.53D-01. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 6.64D-03 7.28D-03. 82 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 2.79D-06 2.80D-04. 30 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.79D-10 1.90D-06. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.01D-14 1.59D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 1.87D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 454 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 488.022 -14.038 333.841 -0.021 0.030 79.687 1010.226 -27.227 806.573 -0.023 0.070 118.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2959S 2017-05-30T20:48:54.000+02:00 -18.77015 -18.77015 -14.03108 -14.03108 -10.01125 -10.01123 -9.99997 -9.99997 -9.99042 -9.99041 -9.98501 -9.98500 -9.96032 -9.96031 -9.95382 -9.95381 -9.95261 -9.95260 -0.96830 -0.96611 -0.88204 -0.88080 -0.82539 -0.81824 -0.79077 -0.78642 -0.76944 -0.75203 -0.73008 -0.70694 -0.69344 -0.68156 -0.63337 -0.62001 -0.60352 -0.56575 -0.54808 -0.54322 -0.50872 -0.50109 -0.49578 -0.47065 -0.45546 -0.45480 -0.43510 -0.43251 -0.42989 -0.42076 -0.41249 -0.39395 -0.38393 -0.38290 -0.37377 -0.37206 -0.36311 -0.36184 -0.35844 -0.34509 -0.32830 -0.31755 -0.30539 -0.29624 -0.28649 -0.28646 -0.27193 -0.26745 -0.26742 -0.26283 -0.25120 -0.25077 -0.21989 -0.21217 -0.21195 -0.20314 -0.14683 -0.09583 -0.08083 -0.07892 -0.07857 -0.05383 -0.04909 -0.04848 -0.01305 -0.00586 0.01998 0.02298 0.03462 0.03621 0.03906 0.04069 0.04254 0.04905 0.05566 0.05652 0.05721 0.05792 0.06870 0.09928 0.10121 0.12143 0.12677 0.12880 0.13418 0.14654 0.15454 0.16855 0.16903 0.18353 0.19204 0.19419 0.19514 0.19820 0.21735 0.21849 0.24810 0.25599 0.25622 0.26164 0.27409 0.27786 0.28085 0.29404 0.29771 0.29910 0.30301 0.30697 0.31981 0.33377 0.33451 0.33561 0.33931 0.34140 0.34416 0.35620 0.36077 0.36643 0.37084 0.37332 0.37348 0.37778 0.37905 0.39174 0.39343 0.39925 0.40868 0.41254 0.41493 0.42305 0.42954 0.44736 0.45421 0.45574 0.45895 0.46017 0.46868 0.47263 0.47364 0.47455 0.47676 0.48752 0.49386 0.49539 0.52583 0.53473 0.53625 0.53992 0.54224 0.57490 0.58170 0.58182 0.60094 0.62417 0.63896 0.66455 0.67449 0.70171 0.70536 0.72063 0.74350 0.75534 0.80836 0.81598 0.81731 0.83073 0.86517 0.87532 0.88336 0.89589 0.94319 0.96268 0.96462 0.97550 0.98372 1.02068 1.04114 1.04790 1.06106 1.07259 1.09667 1.09941 1.11051 1.14271 1.16030 1.17650 1.18280 1.22813 1.22813 1.24970 1.30992 1.31569 1.43477 1.43962 1.67238 1.74295 7.62984 8.03578 8.42420 8.85359 22.20913 22.41260 22.49771 22.53550 22.56149 22.56583 22.61207 22.62987 22.68284 22.68733 22.69787 22.71410 22.77347 22.77392 31.48995 31.49077 41.53967 41.56928 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 Br Br Br Br O O N N C C C C C C C C C C C C C C H H H H H H 0.073935 0.073931 0.045736 0.045734 -0.284031 -0.284027 -0.658780 -0.658778 0.102362 0.102385 0.472387 0.472384 -0.114158 -0.114167 0.486872 0.486863 -0.450239 -0.450231 -0.508850 -0.508845 -0.159233 -0.159216 0.279727 0.279727 0.396190 0.318064 0.318064 0.396191 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 18 19 20 21 22 Br Br Br Br O O N N C C C C C C C C C C C C C C 0.073935 0.073931 0.045736 0.045734 -0.284031 -0.284027 0.055474 0.055478 0.102362 0.102385 0.472387 0.472384 -0.114158 -0.114167 0.486872 0.486863 -0.450239 -0.450231 -0.508850 -0.508845 0.120494 0.120511 0.00000 1.85742011e-05 -1.71700019e-05 -2.93721097e-03 4.88022012e+02 -1.40382786e+01 3.33840509e+02 -2.08227223e-02 2.95720643e-02 7.96870189e+01 -12.0075 -5.3349 -1.7009 -1.4654 -0.0006 -0.0005 -0.0001 17.5006 41.2150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.0075 17.5006 41.2007 87.1696 94.9701 104.0129 110.6525 112.2846 137.8084 140.4449 149.8294 183.0611 211.9248 236.9571 261.9981 269.3539 287.4345 337.7441 345.2300 361.9301 364.5357 415.3035 434.6865 442.2636 445.8385 476.5856 483.3329 488.2901 553.6448 563.1845 563.5023 595.1707 606.4521 609.8823 664.2301 690.4148 711.8341 731.3843 750.4945 759.4082 767.8843 855.7441 857.8922 859.9093 886.2126 893.6348 893.9495 898.7477 979.3258 1032.0273 1085.9117 1092.5349 1147.4603 1187.2537 1253.6564 1275.2538 1302.2352 1341.9307 1361.4726 1378.7947 1386.1405 1391.2256 1413.0988 1415.0079 1484.1919 1504.4073 1510.1220 1532.7443 1559.3115 1570.8799 1592.9087 1603.6515 3179.0995 3179.1044 3265.5288 3267.0120 3591.0382 3591.1186 13.1625 47.6539 10.6935 33.4921 11.0547 9.0387 71.4515 7.1607 6.7000 33.9740 39.7362 34.5547 6.4691 11.6176 18.6750 9.2107 5.1658 9.8614 9.1634 6.4698 4.7851 9.9120 10.3024 6.5806 6.6314 8.8143 6.3290 3.8270 1.5009 4.9464 1.3769 3.2158 5.5315 3.5076 8.8697 8.6063 8.6004 9.7674 8.3849 7.9449 7.7138 1.7471 2.4228 1.1466 6.8145 1.3818 1.3788 10.1522 5.4547 2.6935 3.7500 1.8780 4.2906 2.4375 4.6012 1.6422 2.2585 7.8154 5.4426 4.9365 8.4126 6.5778 3.3603 2.7437 8.6150 4.8486 6.2300 7.2886 2.3325 1.7190 3.7867 7.2817 1.0932 1.0932 1.0619 1.0618 1.0899 1.0898 0.0011 0.0086 0.0107 0.1499 0.0587 0.0576 0.5154 0.0532 0.0750 0.3948 0.5256 0.6823 0.1712 0.3843 0.7553 0.3937 0.2515 0.6628 0.6435 0.4993 0.3746 1.0073 1.1469 0.7584 0.7766 1.1796 0.8711 0.5376 0.2711 0.9244 0.2576 0.6712 1.1986 0.7687 2.3057 2.4171 2.5676 3.0784 2.7826 2.6995 2.6798 0.7538 1.0506 0.4995 3.1532 0.6501 0.6492 4.8315 3.0823 1.6902 2.6054 1.3207 3.3285 2.0244 4.2607 1.5735 2.2566 8.2921 5.9440 5.5293 9.5235 7.5011 3.9534 3.2367 11.1812 6.4655 8.3707 10.0886 3.3415 2.4993 5.6609 11.0332 6.5094 6.5095 6.6720 6.6773 8.2807 8.2807 0.3319 0.3071 0.0000 0.0340 0.0000 4.3001 0.0002 0.4440 0.0001 0.4255 0.0000 0.0000 0.7470 1.1564 14.1199 0.0000 0.0000 0.0000 5.0480 0.9180 0.0000 0.0000 0.0000 6.4994 0.0008 0.0000 30.2568 2.5761 194.2101 0.0012 0.0003 0.0002 15.2290 59.7381 0.0000 118.1756 0.0001 0.0002 8.3450 85.6276 0.2410 0.0004 0.0011 292.2421 0.0105 11.1569 0.0002 11.7371 0.0000 95.2326 339.6746 0.0004 0.0003 1.4143 782.2375 0.0002 12.0694 0.0000 213.1882 0.0002 0.0000 126.5205 36.7214 0.0004 0.0003 699.7911 0.0002 28.2808 9.0534 0.0001 327.5494 0.0001 0.3384 0.2237 0.0003 127.1845 234.6722 0.8805 35 35 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 -0.23 0.00 0.00 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