Gaussian 09 GINC-KIMIK2074 CBGUSER 000272400 EM64L-G09RevD.01 14-Mar-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 359.95989999999983 0 1 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7539.inp" -scrdir="/scratch/" chk=000272400.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272400 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 17 17 16 18 10 8 10 19 15 25 26 7 8 11 9 13 12 10 14 16 20 15 21 17 22 18 23 16 18 24 1.8919 1.9048 1.2158 1.4041 1.4316 1.0254 1.3768 1.0055 1.0077 1.4543 1.4261 1.4126 1.4125 1.4172 1.4069 1.4722 1.4109 1.3785 1.0963 1.4062 1.085 1.3863 1.091 1.3861 1.0971 1.4295 1.4075 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 15 15 25 7 7 8 6 6 9 4 4 6 7 7 10 3 3 4 6 6 16 8 8 15 7 7 17 9 9 18 5 5 12 1 1 11 13 13 18 2 2 14 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 25 26 26 8 11 11 9 13 13 6 12 12 10 14 14 4 9 9 16 20 20 15 21 21 17 22 22 18 23 23 12 16 16 11 15 15 18 24 24 14 17 17 123.7582 119.2893 116.9525 120.5562 123.0528 116.3884 119.8938 122.2513 117.8549 119.6095 122.151 118.2396 119.2868 118.9874 121.7258 121.3864 120.8846 117.729 116.7535 127.1812 116.0653 120.8566 119.0748 120.0687 119.3294 120.4033 120.2673 120.9969 119.4785 119.5246 119.2149 118.9701 121.8151 121.673 119.3898 118.9371 122.0602 116.6436 121.2962 119.6551 120.2035 120.1413 119.805 119.1861 121.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 19 8 8 19 19 25 25 26 26 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 14 14 7 7 10 10 6 6 20 20 8 8 21 21 7 7 22 22 9 9 23 23 5 5 12 12 13 13 24 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 10 10 10 10 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 6 12 6 12 3 9 3 9 12 16 12 16 9 13 9 13 4 12 4 12 16 20 16 20 10 14 10 14 17 22 17 22 15 21 15 21 3 4 3 4 18 23 18 23 1 15 1 15 5 16 5 16 18 24 18 24 2 17 2 17 1 11 1 11 2 14 2 14 0.0073 -179.9856 -179.9881 0.019 -179.9602 -0.0193 0.0354 179.9763 0.2969 -179.7764 179.6838 -0.3894 -0.0012 179.9953 -179.9903 0.0062 0.0036 179.9963 179.9931 -0.0142 -179.996 0.0042 0.0147 -179.9851 -0.0117 179.9945 179.9917 -0.0021 -179.9962 0.0009 0.0002 179.9974 -179.9925 -0.0095 0.0148 179.9978 179.955 0.0212 -0.051 -179.9848 0.0022 179.9978 -179.9918 0.0037 -179.9893 -0.0162 0.0106 179.9836 179.9118 -0.0153 -0.0713 -179.9984 0.0015 -179.9991 -179.9957 0.0037 179.9983 -0.0005 0.0029 -179.9959 0.062 -179.9124 179.9908 0.0163 179.9999 -0.0014 0.0005 179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 7503 NPrTT= 38047 LenC2= 6950 LenP2D= 23444. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 2.38D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01200 0.01329 0.01463 0.01609 0.01636 0.01702 0.01736 0.01794 0.01817 0.01864 0.01928 0.01998 0.01999 0.02002 0.02019 0.02023 0.02040 0.02091 0.02104 0.02127 0.02143 0.02181 0.02192 0.14743 0.16000 0.16000 0.16000 0.16000 0.16011 0.16029 0.16078 0.18033 0.18218 0.21543 0.22448 0.23119 0.23574 0.23955 0.24338 0.24658 0.25000 0.25000 0.25000 0.25095 0.25298 0.28642 0.33645 0.34030 0.34156 0.34466 0.34739 0.35366 0.35482 0.38114 0.38959 0.39899 0.40790 0.40978 0.42710 0.43155 0.43434 0.43593 0.44258 0.44452 0.46316 0.46499 0.46714 0.46812 0.48076 0.48956 0.49921 0.85355 RFO step: Lambda=-2.83419891D-06. 1 2 3 0.00073711 0.00000121 0.00000000 0.00000114 0.00000071 0.00000071 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.71810 3.70527 2.39809 2.64943 2.65519 1.93638 2.61555 1.91956 1.92331 2.77043 2.70663 2.68585 2.70755 2.69546 2.66793 2.80747 2.68086 2.63756 2.06547 2.68138 2.07314 2.65290 2.06768 2.64284 2.06746 2.70926 2.67882 2.06692 2.20272 2.08144 1.99903 2.11028 2.09759 2.07531 2.07902 2.16131 2.04285 2.08307 2.15028 2.04984 2.07642 2.08742 2.11935 2.12098 2.11761 2.04460 2.09905 2.17998 2.00416 2.11893 2.09517 2.06908 2.11652 2.09053 2.07614 2.12078 2.10126 2.06114 2.08134 2.06074 2.14111 2.11849 2.12450 2.04020 2.07631 2.07835 2.12853 2.08530 2.09920 2.09869 2.09307 2.07861 2.11151 -0.00021 3.14142 3.14152 -0.00005 3.14080 0.00050 -0.00092 -3.14121 0.00149 -3.14035 3.14030 -0.00154 0.00007 -3.14144 3.14153 0.00001 -0.00011 3.14145 -3.14157 -0.00001 -3.14150 0.00005 -0.00005 3.14150 0.00025 -3.14145 -3.14142 0.00007 3.14147 -0.00009 -0.00004 3.14158 -3.14151 -0.00004 0.00012 3.14158 -3.14074 -0.00051 0.00095 3.14118 -0.00006 -3.14158 3.14144 -0.00008 3.14151 -0.00001 -0.00004 -3.14156 3.14119 -0.00016 -0.00027 3.14156 0.00000 -3.14158 3.14156 -0.00002 -3.14155 0.00001 -0.00003 3.14153 0.00042 -3.14124 -3.14141 0.00011 3.14158 0.00001 -0.00002 -3.14159 0.00020 0.00007 0.00047 0.00069 0.00000 -0.00015 -0.00003 -0.00014 -0.00004 0.00030 -0.00019 0.00017 0.00003 0.00002 -0.00008 -0.00023 -0.00008 0.00007 -0.00012 0.00038 -0.00015 0.00005 -0.00005 0.00010 -0.00006 -0.00013 -0.00010 -0.00003 -0.00011 -0.00003 0.00014 -0.00009 0.00014 -0.00005 0.00006 -0.00001 -0.00005 0.00010 -0.00013 0.00003 -0.00016 0.00008 0.00007 -0.00013 0.00001 0.00012 0.00010 -0.00034 0.00024 0.00005 0.00000 -0.00005 0.00000 -0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00002 -0.00002 0.00005 0.00000 0.00007 -0.00007 0.00007 -0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00004 0.00035 -0.00001 -0.00065 0.00004 -0.00007 -0.00009 -0.00002 -0.00001 0.00012 -0.00012 -0.00003 -0.00017 -0.00018 -0.00011 -0.00010 -0.00004 -0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00011 0.00001 -0.00015 -0.00017 -0.00004 -0.00008 -0.00001 0.00009 0.00009 -0.00040 0.00031 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00009 -0.00003 0.00011 -0.00023 0.00008 0.00016 -0.00007 -0.00032 0.00038 -0.00028 0.00023 0.00005 -0.00002 0.00005 -0.00003 -0.00001 0.00005 -0.00005 -0.00018 -0.00002 0.00020 0.00002 0.00019 -0.00021 -0.00028 -0.00011 0.00040 -0.00011 0.00004 0.00008 -0.00012 -0.00010 0.00022 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 0.00003 -0.00006 0.00003 -0.00006 -0.00005 0.00008 0.00009 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00007 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00109 0.00050 0.00058 0.00162 0.00002 -0.00035 -0.00006 -0.00028 -0.00004 0.00073 -0.00045 0.00040 0.00008 0.00007 -0.00014 -0.00057 -0.00017 0.00020 -0.00032 0.00095 -0.00038 0.00014 -0.00011 0.00028 -0.00019 -0.00049 -0.00016 -0.00009 -0.00037 -0.00032 0.00069 -0.00061 0.00091 -0.00029 0.00029 -0.00005 -0.00023 0.00031 -0.00050 0.00019 -0.00050 0.00032 0.00018 -0.00061 0.00001 0.00060 0.00041 -0.00130 0.00089 0.00021 0.00005 -0.00026 0.00007 -0.00023 0.00016 -0.00029 0.00017 0.00012 -0.00011 -0.00019 0.00030 0.00019 0.00006 -0.00025 0.00036 -0.00038 0.00002 0.00015 -0.00018 0.00002 -0.00018 0.00013 0.00005 0.00069 0.00069 0.00038 0.00038 0.00282 -0.00180 0.00312 -0.00150 -0.00057 -0.00047 0.00058 0.00069 -0.00037 -0.00066 0.00009 -0.00020 0.00048 0.00049 0.00005 0.00005 -0.00038 -0.00031 0.00007 0.00015 -0.00083 -0.00050 -0.00056 -0.00023 0.00041 0.00027 0.00013 -0.00001 -0.00017 -0.00003 -0.00018 -0.00004 -0.00304 0.00183 -0.00336 0.00151 0.00020 -0.00004 0.00051 0.00028 0.00003 -0.00009 -0.00004 -0.00016 0.00026 0.00016 0.00012 0.00002 0.00000 -0.00006 0.00014 0.00008 -0.00013 -0.00006 0.00012 0.00019 -0.00025 -0.00013 -0.00015 -0.00003 0.00003 -0.00004 0.00009 0.00002 0.00126 0.00046 0.00093 0.00160 -0.00062 -0.00031 -0.00013 -0.00037 -0.00007 0.00072 -0.00033 0.00029 0.00005 -0.00011 -0.00033 -0.00068 -0.00027 0.00016 -0.00035 0.00096 -0.00039 0.00018 -0.00011 0.00017 -0.00018 -0.00064 -0.00032 -0.00013 -0.00045 -0.00033 0.00078 -0.00052 0.00050 0.00002 0.00031 -0.00008 -0.00023 0.00029 -0.00049 0.00020 -0.00059 0.00030 0.00029 -0.00084 0.00009 0.00075 0.00034 -0.00162 0.00128 -0.00006 0.00028 -0.00021 0.00005 -0.00018 0.00013 -0.00030 0.00023 0.00008 -0.00030 -0.00021 0.00051 0.00021 0.00025 -0.00046 0.00008 -0.00049 0.00042 0.00004 -0.00014 0.00010 -0.00030 0.00003 0.00026 0.00068 0.00067 0.00037 0.00037 0.00276 -0.00177 0.00306 -0.00148 -0.00063 -0.00052 0.00066 0.00077 -0.00036 -0.00065 0.00009 -0.00019 0.00047 0.00048 0.00005 0.00006 -0.00037 -0.00030 0.00007 0.00015 -0.00081 -0.00049 -0.00055 -0.00022 0.00040 0.00027 0.00012 -0.00002 -0.00017 -0.00003 -0.00018 -0.00004 -0.00298 0.00180 -0.00329 0.00148 0.00019 -0.00004 0.00050 0.00027 0.00004 -0.00008 -0.00003 -0.00015 0.00027 0.00017 0.00013 0.00003 0.00000 -0.00005 0.00014 0.00008 -0.00013 -0.00006 0.00011 0.00018 -0.00026 -0.00014 -0.00016 -0.00004 0.00003 -0.00004 0.00009 0.00002 3.71936 3.70573 2.39902 2.65103 2.65457 1.93606 2.61542 1.91920 1.92324 2.77115 2.70630 2.68613 2.70760 2.69536 2.66761 2.80679 2.68059 2.63771 2.06512 2.68234 2.07275 2.65308 2.06757 2.64301 2.06727 2.70862 2.67850 2.06680 2.20227 2.08110 1.99981 2.10976 2.09809 2.07534 2.07933 2.16123 2.04262 2.08336 2.14979 2.05004 2.07583 2.08772 2.11964 2.12014 2.11770 2.04535 2.09939 2.17836 2.00543 2.11887 2.09545 2.06887 2.11656 2.09035 2.07627 2.12048 2.10149 2.06121 2.08104 2.06053 2.14162 2.11870 2.12475 2.03974 2.07638 2.07785 2.12895 2.08534 2.09906 2.09879 2.09277 2.07864 2.11177 0.00048 -3.14109 -3.14130 0.00032 -3.13962 -0.00127 0.00214 3.14050 0.00086 -3.14087 3.14097 -0.00077 -0.00029 3.14110 -3.14157 -0.00018 0.00036 -3.14125 -3.14152 0.00005 3.14131 -0.00025 0.00003 -3.14153 -0.00057 3.14125 3.14122 -0.00015 -3.14131 0.00018 0.00008 3.14157 3.14151 -0.00007 -0.00006 3.14154 3.13947 0.00128 -0.00234 -3.14052 0.00013 3.14157 -3.14124 0.00019 3.14155 -0.00009 -0.00007 3.14147 3.14146 0.00000 -0.00014 3.14158 0.00001 3.14155 -3.14149 0.00006 3.14150 -0.00005 0.00008 -3.14147 0.00016 -3.14139 -3.14157 0.00008 -3.14157 -0.00002 0.00006 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000693 0.000108 0.003432 0.000737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.804415e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 17 17 16 18 10 8 10 19 15 25 26 7 8 11 9 13 12 10 14 16 20 15 21 17 22 18 23 16 18 24 1.9675 1.9607 1.269 1.402 1.4051 1.0247 1.3841 1.0158 1.0178 1.466 1.4323 1.4213 1.4328 1.4264 1.4118 1.4856 1.4187 1.3957 1.093 1.4189 1.0971 1.4039 1.0942 1.3985 1.0941 1.4337 1.4176 1.0938 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 8 10 15 15 25 7 7 8 6 6 9 4 4 6 7 7 10 3 3 4 6 6 16 8 8 15 7 7 17 9 9 18 5 5 12 1 1 11 13 13 18 2 2 14 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 25 26 26 8 11 11 9 13 13 6 12 12 10 14 14 4 9 9 16 20 20 15 21 21 17 22 22 18 23 23 12 16 16 11 15 15 18 24 24 14 17 17 126.2065 119.2576 114.5359 120.9102 120.1829 118.9067 119.1193 123.8341 117.0466 119.3509 123.2022 117.4469 118.9702 119.6002 121.4296 121.5233 121.3299 117.1468 120.2667 124.9035 114.8298 121.4058 120.0446 118.5496 121.2674 119.7786 118.954 121.512 120.3935 118.0945 119.2518 118.0716 122.6766 121.3803 121.7249 116.8947 118.9637 119.0805 121.9559 119.4788 120.275 120.2462 119.924 119.0955 120.9805 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 10 10 19 19 8 8 19 19 25 25 26 26 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 14 14 7 7 10 10 6 6 20 20 8 8 21 21 7 7 22 22 9 9 23 23 5 5 12 12 13 13 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 8 8 8 8 10 10 10 10 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 6 12 6 12 3 9 3 9 12 16 12 16 9 13 9 13 4 12 4 12 16 20 16 20 10 14 10 14 17 22 17 22 15 21 15 21 3 4 3 4 18 23 18 23 1 15 1 15 5 16 5 16 18 24 18 24 2 17 2 17 1 11 1 11 2 14 2 -0.0118 -180.01 -180.0044 -0.0027 -180.0455 0.0288 -0.0526 180.0217 0.0852 -179.9289 179.926 -0.0881 0.0043 180.0089 -180.0038 0.0008 -0.0062 -180.008 -179.9987 -0.0005 180.0053 0.0029 -0.0026 -180.005 0.0143 180.0085 180.0099 0.0041 -180.0071 -0.0051 -0.0025 179.9994 180.0049 -0.0024 0.0067 179.9993 180.0489 -0.0294 0.0545 -180.0238 -0.0032 180.0007 -180.0088 -0.0048 179.9954 -0.0005 -0.0022 180.0019 179.977 -0.0094 -0.0156 179.9979 0.0001 180.0009 -180.0018 -0.001 180.0022 0.0007 -0.002 -180.0034 0.0241 -179.98 -179.9894 0.0065 -180.0006 0.0008 -0.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.95989999999983 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.763909 0.000000 8.160653 5.524636 0.000000 6.081546 6.596541 2.257142 0.000000 2.994107 10.391960 7.107546 4.851711 0.000000 4.193461 6.171322 4.108932 2.442200 4.221752 0.000000 5.379076 4.717227 3.658802 2.837995 5.675908 1.454287 0.000000 4.677587 6.976644 3.562159 1.404114 3.700511 1.426090 2.493184 0.000000 6.642259 4.177156 2.410124 2.463532 6.478535 2.477900 1.412500 2.862949 0.000000 6.992760 5.318749 1.215772 1.431632 6.167074 2.897769 2.515634 2.501034 1.472169 0.000000 2.871969 7.042283 5.518670 3.715926 3.689401 1.412627 2.510582 2.431412 3.783449 4.309498 0.000000 4.157741 8.373122 4.677375 2.421885 2.430174 2.474502 3.794118 1.406888 4.269438 3.763442 2.826419 0.000000 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22.55817 22.56587 22.58322 22.61338 22.66632 22.70463 22.71865 22.74471 22.77849 22.81414 31.48002 31.50671 41.57301 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 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5.865975 4.923791 6.478309 2.797099 2.193393 4.215292 3.446596 4.730701 2.738273 5.204347 1.094167 3.922149 5.190179 4.084216 2.148197 3.418201 5.939307 2.070721 6.243531 0.000000 8.876390 3.067737 2.499985 4.026440 8.603375 4.662974 3.459312 4.874201 2.161076 2.635583 5.965340 6.251047 3.921881 1.094050 7.285560 7.118616 3.457732 2.192028 4.639760 6.236725 6.681007 5.015845 0.000000 7.474975 3.021321 6.183092 6.161174 8.799827 4.713221 3.458714 5.947011 3.915292 5.399799 5.100701 7.185981 2.171493 3.438579 7.455675 6.486474 1.093769 2.183543 7.159874 4.540298 8.114886 2.470640 4.363433 0.000000 4.170786 11.073542 7.253218 4.999384 1.015789 4.882183 6.320762 4.070542 6.934135 6.381911 4.565401 2.666502 7.366961 8.352741 2.095705 3.383289 8.702339 9.126232 4.873876 5.502515 2.467721 7.285834 8.913390 9.528634 0.000000 2.662388 11.122830 8.100102 5.780193 1.017769 4.868329 6.323307 4.553583 7.250277 7.047972 4.060106 3.363677 7.086265 8.636310 2.089982 2.671357 8.484032 9.165256 5.937813 4.747483 3.693729 6.748335 9.368068 9.157541 1.751332 0.000000 0.5485817 0.0972122 0.0825788 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= 194 194 194 194 194 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 7503 NPrTT= 38047 LenC2= 6937 LenP2D= 23329. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 2.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -710.541872233606 -710.505983421419 0.035888812186 -710.714675466153 -0.208692044733 -710.757802988140 -0.043127521988 -710.818236955277 -0.060433967137 -710.821774004980 -0.003537049703 -710.822461388454 -0.000687383474 -710.822550340406 -0.000088951953 -710.822556439067 -0.000006098661 -710.822557139449 -0.000000700382 -710.822557198675 -0.000000059226 -710.822557207321 -0.000000008646 -710.822557208008 -0.000000000688 -710.822557208084 -0.000000000075 -710.822557208099 -0.000000000015 -710.822557208106 -0.000000000007 -710.822557208 16 6.903973136835e+02 -3.922537365337e+03 1.382325611764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153341. IVT= 138590 IEndB= 138590 NGot= 402653184 MDV= 208440044 LenX= 208440044 LenY= 208400399 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.36362167e+00 -2.11429153e-01 -5.43299293e-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 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.013534571 -0.026925971 -0.000004134 0.020580196 -0.003342809 0.000000053 0.052317566 0.058059561 -0.000008728 0.004123646 -0.021224761 -0.000043676 -0.003785074 0.010196526 -0.000129192 0.000488377 0.001286596 0.000011800 -0.007978057 -0.002936755 0.000003619 0.002592052 0.009979664 -0.000026048 0.003199997 0.004004743 -0.000047195 -0.055445309 -0.031384186 0.000104720 0.007903703 -0.007393801 -0.000022207 0.004651493 -0.006716765 -0.000011547 -0.007960032 -0.002055145 0.000005035 0.003080826 0.011657401 -0.000004525 -0.007835926 -0.002925233 0.000099513 0.002333851 0.016071022 0.000002843 0.005439464 -0.010796575 -0.000001046 -0.004590650 -0.000382065 0.000001538 0.004479565 -0.000930908 -0.000000270 -0.003886983 0.001910883 -0.000004711 -0.002776810 0.006662756 0.000006565 0.001788945 -0.002613391 -0.000003624 -0.002229913 -0.000853905 0.000002211 0.000612810 -0.000568242 0.000000207 -0.001849936 0.010467033 0.000036423 -0.001719232 -0.009245672 0.000032377 0.058059561 0.013160868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.834726773563 -710.834745583441 -0.000018809878 -710.834655887071 0.000089696370 -710.834786563986 -0.000130676915 -710.834790760982 -0.000004196996 -710.834790956743 -0.000000195761 -710.834790996338 -0.000000039596 -710.834790998085 -0.000000001746 -710.834790998205 -0.000000000120 -710.834790998259 -0.000000000054 -710.834790998268 -0.000000000009 -710.834790998 11 6.896968395678e+02 -3.898750827190e+03 1.370780866930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153341. IVT= 138590 IEndB= 138590 NGot= 402653184 MDV= 208440044 LenX= 208440044 LenY= 208400399 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= 19701 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 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 -18.742346 -14.058203 -14.035701 -10.015041 -9.988809 -9.979968 -9.972646 -9.969905 -9.946536 -9.937590 -9.937027 -9.936270 -9.934176 -9.929480 -9.928976 -9.927279 -0.960198 -0.887309 -0.873008 -0.814967 -0.797725 -0.768615 -0.758250 -0.717207 -0.710652 -0.688935 -0.669052 -0.614851 -0.596826 -0.591149 -0.554757 -0.531974 -0.522261 -0.505815 -0.484294 -0.458375 -0.443744 -0.431071 -0.421132 -0.413142 -0.411312 -0.408833 -0.400104 -0.374000 -0.373483 -0.362037 -0.353098 -0.351893 -0.330344 -0.323021 -0.321488 -0.303834 -0.289091 -0.276702 -0.260711 -0.257199 -0.246649 -0.233779 -0.217518 -0.214806 -0.190464 -0.088349 -0.078315 -0.063486 -0.055327 -0.048825 -0.018281 0.009225 0.016947 0.042455 0.042593 0.045010 0.048896 0.053137 0.058741 0.059562 0.072023 0.084735 0.101756 0.107974 0.134644 0.134733 0.150214 0.152948 0.159887 0.166876 0.172199 0.183902 0.190318 0.210809 0.213062 0.228633 0.243110 0.244535 0.260322 0.261639 0.270560 0.277424 0.278144 0.282405 0.294349 0.299042 0.314140 0.316711 0.328507 0.329813 0.337527 0.342953 0.349243 0.357030 0.358846 0.363796 0.370840 0.374635 0.377595 0.381400 0.383875 0.397732 0.407349 0.414645 0.424335 0.429825 0.434032 0.434232 0.448322 0.452894 0.457398 0.459129 0.473226 0.478030 0.482298 0.500530 0.510776 0.520627 0.531634 0.540578 0.549688 0.566230 0.581881 0.612939 0.632788 0.633325 0.652175 0.656237 0.663686 0.681964 0.719144 0.765444 0.774112 0.782700 0.794040 0.810809 0.834865 0.848405 0.866418 0.880289 0.891978 0.926733 0.939335 0.961149 0.970320 0.988956 1.004523 1.018339 1.024157 1.051824 1.084923 1.110955 1.126492 1.151933 1.190161 1.200900 1.231082 1.281883 1.319711 1.388478 1.412053 1.441690 1.478001 1.712839 7.564870 8.031093 22.228234 22.416204 22.483428 22.552406 22.555665 22.576928 22.606629 22.658027 22.689024 22.705428 22.728730 22.760337 22.793000 31.471509 31.495226 41.567934 29.117478 22.043736 22.046391 15.955852 15.956820 15.954552 15.956110 15.956852 15.953520 15.952438 15.952379 15.953410 15.954529 15.953996 15.953623 15.953040 2.377366 2.043158 1.885748 1.455412 1.417588 0.984075 1.046782 1.377694 1.639259 1.582930 1.678440 1.491472 1.601909 1.592055 1.497265 1.495924 1.475877 1.358016 1.373938 1.408098 1.643217 1.303539 1.421509 1.371363 1.106508 1.383215 1.329955 1.084673 1.578645 1.895514 1.063053 1.372349 1.460797 1.293247 1.554132 1.066224 0.993417 0.775620 1.072621 0.758792 1.330412 1.099486 2.384391 1.590825 1.517185 1.682006 1.457392 1.448385 1.545240 1.449204 1.661430 1.929958 0.658624 0.343400 0.233846 0.738642 0.766513 0.445257 0.380580 1.030605 1.581017 1.377071 1.592212 1.190584 2.062948 1.247044 1.796954 1.661705 1.431444 1.270548 1.293080 1.185152 1.072570 2.268938 1.587837 1.137413 1.219011 1.410676 1.508157 1.614584 1.734582 1.864385 1.336382 1.305435 1.919045 1.703341 1.382858 1.704985 1.495231 1.436256 1.407186 1.469110 1.446628 1.476829 2.068214 1.846122 1.460422 2.194880 1.443901 1.815625 2.338365 2.000509 1.946578 2.137476 2.165692 1.515665 2.380930 1.275508 1.886820 1.357037 1.294644 1.855911 1.270056 2.718947 1.790397 1.852134 2.304754 1.540010 2.530929 2.464835 1.680566 2.426013 3.016633 2.562741 2.447362 3.362777 2.030114 2.635659 2.068230 2.572484 2.289726 2.176645 2.356580 2.481337 2.590665 2.788917 2.351241 2.319499 2.593174 2.675727 2.623579 2.787449 3.046639 2.908806 2.862733 2.879750 2.971625 2.823429 2.733511 2.899528 2.978251 2.912122 2.723814 2.824073 2.910588 2.875428 3.076627 2.721933 2.931732 2.884364 3.559845 3.705766 3.036598 5.214747 3.393559 3.530526 57.404561 57.403790 57.407204 57.400872 57.404195 57.401095 57.402058 57.402962 57.396059 57.399540 57.394976 57.385884 57.379836 80.070889 80.072572 105.842632 6.896968395678D+02 PT1043.800S 2018-03-14T16:14:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O N N C C C C C C C C C C C C C H H H H H H H H 0.025081 0.030349 -0.219289 -0.483707 -0.705146 0.267381 0.343731 0.364230 0.105951 0.000993 -0.316749 -0.638107 -0.360576 -0.291187 0.804502 -0.664269 -0.191423 -0.261481 0.327682 0.228024 0.237327 0.226580 0.287402 0.251025 0.309915 0.321761 0.00000 -9.97997 -9.97265 -9.96990 -9.94654 -9.93759 -9.93703 -9.93627 -9.93418 -9.92948 -9.92898 -9.92728 -0.96020 -0.88731 -0.87301 -0.81497 -0.79773 -0.76861 -0.75825 -0.71721 -0.71065 -0.68894 -0.66905 -0.61485 -0.59683 -0.59115 -0.55476 -0.53197 -0.52226 -0.50581 -0.48429 -0.45837 -0.44374 -0.43107 -0.42113 -0.41314 -0.41131 -0.40883 -0.40010 -0.37400 -0.37348 -0.36204 -0.35310 -0.35189 -0.33034 -0.32302 -0.32149 -0.30383 -0.28909 -0.27670 -0.26071 -0.25720 -0.24665 -0.23378 -0.21752 -0.21481 -0.19046 -0.08835 -0.07832 -0.06349 -0.05533 -0.04882 -0.01828 0.00923 0.01695 0.04246 0.04259 0.04501 0.04890 0.05314 0.05874 0.05956 0.07202 0.08473 0.10176 0.10797 0.13464 0.13473 0.15021 0.15295 0.15989 0.16688 0.17220 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-0.37055 -0.02260 0.09170 0.34203 0.11641 0.00301 0.27152 -0.12334 0.52302 -0.29873 1.30421 -1.21013 -1.27966 0.01040 0.46061 -0.90217 -0.05717 -0.39964 -0.90830 -0.40459 1.46536 -0.07394 -0.28812 -0.21356 0.02305 1.15185 -0.24121 -0.21678 -0.35996 -0.06527 -0.34237 0.33892 0.15843 -0.41439 -0.00464 -0.02242 -0.14063 -0.26029 0.11600 0.52546 -0.17066 -0.06025 0.00029 -0.34786 -0.77009 -0.00677 -0.01529 -0.00708 -0.01372 0.01827 0.00101 0.02664 -0.02113 -0.03195 -0.01923 -0.02165 0.01579 -0.00429 -0.02011 0.02701 0.00415 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21390 0.78920 1.18961 1.10625 1.36277 0.39079 0.32289 0.55990 0.01977 0.01552 0.02326 1.21434 0.78590 0.93449 1.36731 1.35640 0.17876 0.53103 0.55561 0.00920 0.02866 0.02045 1.13252 0.85918 0.97178 0.86551 1.21728 1.12013 1.03849 0.37770 0.28847 0.38480 1.15915 0.83107 0.82466 0.76512 0.98019 0.98910 1.15288 0.10912 0.17247 0.46623 1.15902 0.83139 0.81173 0.76302 0.95222 0.99224 1.21431 0.18215 0.23994 0.55072 1.17422 0.81385 0.74262 0.45846 0.90611 0.89665 0.84286 -0.13661 -0.20091 0.23364 1.17434 0.81376 0.75189 0.45866 0.91139 0.92428 0.76899 -0.16691 -0.18526 0.21077 1.17435 0.81386 0.76139 0.33766 0.90452 0.87827 0.79948 -0.11162 -0.09937 0.18608 1.17430 0.81380 0.74862 0.49362 0.92123 0.89563 0.80432 -0.11684 -0.08221 0.24212 1.17449 0.81390 0.78688 0.23221 0.83352 0.91571 0.75232 0.19504 0.14342 0.17397 1.17433 0.81393 0.74935 0.55912 0.90653 0.95229 0.76982 0.04189 0.14230 0.22034 1.17420 0.81415 0.73327 0.56293 0.89610 0.90947 0.86210 0.20587 0.17475 0.28818 1.17435 0.81400 0.75014 0.55128 0.92293 0.92908 0.77036 0.08866 0.12320 0.24416 1.17436 0.81391 0.75371 0.58001 0.92765 0.94574 0.74637 0.07056 0.07881 0.19532 1.17440 0.81402 0.76730 0.30514 0.85099 0.92761 0.78766 -0.08244 -0.46196 0.16208 1.17441 0.81396 0.72563 0.78220 0.86734 0.79811 0.88687 0.26488 -0.01041 0.29690 1.17440 0.81402 0.75635 0.53294 0.91653 0.93826 0.75448 -0.03929 0.12074 0.22006 1.17450 0.81399 0.74414 0.69468 0.76172 0.94775 0.82161 -0.02902 0.03984 0.27330 0.48869 0.17933 0.51449 0.24909 0.51261 0.25864 0.51727 0.25401 0.50479 0.20147 0.51222 0.23625 0.49384 0.19195 0.48634 0.18562 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 Br Br O N N C C C C C C C C C C C C C H H H H H H H H 0.006137 0.017836 -0.255865 -0.449990 -0.696731 0.269097 0.338069 0.355385 0.105398 -0.021473 -0.329914 -0.621019 -0.368173 -0.286451 0.755180 -0.599894 -0.188495 -0.242506 0.331976 0.236426 0.228755 0.228723 0.293746 0.251528 0.314214 0.328043 0.00000 -2.51782603e+00 -2.16894998e-01 -1.12539336e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3997 -0.5513 -0.0029 6.4234 -112.8646 -119.0773 -128.1735 -18.9041 0.0216 0.0016 7.1738 0.9612 -8.1350 -18.9041 0.0216 0.0016 -202.5494 70.1327 0.0320 -52.9102 67.5785 -0.1043 -2.8920 38.9657 0.0078 0.0144 -7247.1283 -2037.1200 -151.3564 -271.8318 0.7232 -307.4297 -0.1539 0.0888 -0.2002 -1632.3231 -1448.9771 -385.8557 -0.1080 0.0320 -29.8458 0 -710.834791 7.928E-9 2.352E-4 5.3335628,0.7146388,-6.0482015,-14.0547184,0.0160485,0.0011635 C01 [X(C13H8Br2N2O1)] -2.517826 -0.216895 -0.0011254 @ -0.000157539 -0.000124923 0.000001998 0.000074024 0.000005123 -0.000000806 0.000424633 0.000281541 0.000068833 0.000539649 0.000801791 0.000043880 -0.000003823 -0.000031289 -0.000045041 -0.000109640 0.000314640 -0.000000781 0.000293856 0.000084029 0.000001503 -0.000632405 -0.000670444 0.000007123 0.000373583 0.000322502 0.000052551 -0.000628311 -0.000745905 -0.000171831 0.000001895 -0.000162008 -0.000001402 0.000278034 0.000368498 0.000004047 -0.000168421 -0.000141067 -0.000005061 -0.000020660 0.000105353 0.000007519 -0.000315789 -0.000351799 0.000017068 0.000092718 0.000238744 -0.000003323 0.000123515 0.000106879 0.000000384 -0.000124169 -0.000215862 -0.000002903 -0.000025626 -0.000172459 -0.000004098 -0.000059457 0.000105730 0.000000781 0.000077925 -0.000126264 0.000002320 0.000027546 0.000037214 0.000000081 -0.000059555 -0.000032309 -0.000001373 -0.000028496 0.000023451 0.000000822 0.000071901 -0.000121060 0.000012501 -0.000045388 0.000099897 0.000015207 359.95989999999983 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000272400 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.95989999999983 0 1 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22274.inp" -scrdir="/scratch/" chk=000272400-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272400 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000884 0.000238 0.003638 0.001172 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.766295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.4383727271 198 454 198 61 61 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 26 26 26 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 0 359.95989999999983 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.929805 0.000000 8.322382 5.547519 0.000000 6.170611 6.636714 2.319920 0.000000 3.164583 10.547030 7.190459 4.876162 0.000000 4.260778 6.273206 4.195417 2.441792 4.279238 0.000000 5.451387 4.807682 3.726107 2.825302 5.744329 1.466047 0.000000 4.768598 7.055481 3.635132 1.402015 3.735667 1.432287 2.498878 0.000000 6.733153 4.248607 2.444399 2.436081 6.532017 2.502258 1.432773 2.865324 0.000000 7.090485 5.390047 1.269015 1.405067 6.191279 2.928153 2.546733 2.503422 1.485649 0.000000 2.911862 7.186486 5.612081 3.717098 3.740037 1.421288 2.547488 2.433685 3.829099 4.346798 0.000000 4.254640 8.459261 4.747825 2.431926 2.444249 2.480629 3.805609 1.411811 4.276398 3.762549 2.815421 0.000000 5.689636 4.241661 4.887230 4.250392 6.665470 2.544413 1.426376 3.826842 2.443635 3.825157 3.038512 5.022203 0.000000 7.937103 2.921689 2.867640 3.722055 7.940831 3.813761 2.485795 4.283381 1.418651 2.478510 5.030422 5.693801 2.828393 0.000000 2.944258 9.163932 6.052213 3.739541 1.384089 2.895162 4.360287 2.466998 5.183817 4.967356 2.474200 1.418929 5.306226 6.583681 0.000000 1.967534 8.551882 6.376157 4.203163 2.461307 2.456741 3.820204 2.801154 4.957540 5.161360 1.395734 2.430889 4.433551 6.258495 1.433677 0.000000 7.056432 2.925265 5.112976 5.091009 8.036870 3.827863 2.469535 4.967464 2.821531 4.306209 4.441820 6.261613 1.403855 2.450792 6.666456 5.836290 0.000000 8.062707 1.960744 4.265396 4.866358 8.587092 4.312462 2.847036 5.138423 2.430523 3.767033 5.261340 6.531257 2.436994 1.398531 7.203714 6.611285 1.417571 0.000000 6.732126 7.441114 2.475630 1.024687 4.961805 3.369251 3.849769 2.102355 3.350350 2.054253 4.532525 2.621485 5.274363 4.522974 4.035948 4.786358 6.081441 5.757486 0.000000 2.970126 6.974800 6.289472 4.616964 4.604826 2.184093 2.798022 3.435071 4.216218 5.025166 1.092997 3.908050 2.734505 5.210686 3.450064 2.144966 4.087232 5.146142 5.502797 0.000000 5.117493 9.138048 4.824053 2.662590 2.679926 3.469414 4.674366 2.176055 4.892253 4.067555 3.912461 1.097060 5.975244 6.277376 2.173492 3.429804 7.143414 7.259844 2.408247 5.005109 0.000000 5.010697 5.072683 5.865975 4.923791 6.478309 2.797099 2.193392 4.215291 3.446595 4.730700 2.738273 5.204347 1.094168 3.922148 5.190178 4.084215 2.148197 3.418201 5.939307 2.070721 6.243530 0.000000 8.876390 3.067737 2.499984 4.026440 8.603376 4.662974 3.459313 4.874201 2.161077 2.635584 5.965340 6.251047 3.921881 1.094051 7.285560 7.118616 3.457732 2.192029 4.639761 6.236726 6.681008 5.015846 0.000000 7.474975 3.021322 6.183091 6.161174 8.799826 4.713221 3.458714 5.947011 3.915291 5.399799 5.100701 7.185981 2.171493 3.438578 7.455675 6.486474 1.093769 2.183542 7.159875 4.540298 8.114886 2.470640 4.363433 0.000000 4.170785 11.073542 7.253218 4.999383 1.015789 4.882183 6.320761 4.070542 6.934134 6.381911 4.565400 2.666501 7.366960 8.352740 2.095705 3.383288 8.702338 9.126232 4.873875 5.502514 2.467720 7.285833 8.913390 9.528633 0.000000 2.662387 11.122830 8.100102 5.780192 1.017770 4.868329 6.323306 4.553583 7.250277 7.047972 4.060106 3.363677 7.086265 8.636309 2.089981 2.671357 8.484031 9.165256 5.937813 4.747482 3.693729 6.748335 9.368068 9.157540 1.751333 0.000000 C13H8Br2N2O 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 0 359.95989999999983 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5485818 0.0972122 0.0825788 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= 7503 NPrTT= 38047 LenC2= 6937 LenP2D= 23329. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 2.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -710.563973428711 -709.894921945296 0.669051483415 -710.426680249536 -0.531758304240 -710.725156076250 -0.298475826714 -710.821395926382 -0.096239850132 -710.829952839248 -0.008556912866 -710.834249588949 -0.004296749701 -710.834719476158 -0.000469887209 -710.834807688781 -0.000088212623 -710.834819164719 -0.000011475938 -710.834822736866 -0.000003572147 -710.834823462842 -0.000000725975 -710.834823566104 -0.000000103262 -710.834823576782 -0.000000010677 -710.834823577832 -0.000000001050 -710.834823577881 -0.000000000050 -710.834823577877 0.000000000004 -710.834823577895 -0.000000000018 -710.834823578 18 6.896963813692e+02 -3.898749741977e+03 1.370780164303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153661. IVT= 138910 IEndB= 138910 NGot= 402653184 MDV= 208439724 LenX= 208439724 LenY= 208400079 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652722 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022831. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 1.18D+03 2.22D+01. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 2.19D+02 2.26D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.60D+00 2.05D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 2.63D-03 5.74D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 6.99D-07 7.40D-05. 19 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 5.02D-11 7.56D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 4.47D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.578 -4.711 206.241 -0.010 -0.009 67.026 725.932 18.905 445.712 -0.028 -0.025 99.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1712.500S 2018-03-14T16:21:53.000+01:00 -18.74235 -14.05822 -14.03571 -10.01505 -9.98882 -9.97999 -9.97266 -9.96991 -9.94655 -9.93761 -9.93703 -9.93628 -9.93419 -9.92949 -9.92899 -9.92729 -0.96020 -0.88732 -0.87302 -0.81497 -0.79773 -0.76862 -0.75825 -0.71721 -0.71066 -0.68894 -0.66905 -0.61486 -0.59683 -0.59116 -0.55476 -0.53198 -0.52227 -0.50582 -0.48430 -0.45838 -0.44375 -0.43108 -0.42114 -0.41315 -0.41133 -0.40884 -0.40011 -0.37401 -0.37349 -0.36204 -0.35311 -0.35190 -0.33035 -0.32303 -0.32149 -0.30383 -0.28909 -0.27671 -0.26071 -0.25720 -0.24665 -0.23378 -0.21752 -0.21481 -0.19047 -0.08835 -0.07832 -0.06349 -0.05534 -0.04883 -0.01829 0.00922 0.01695 0.04244 0.04260 0.04500 0.04889 0.05311 0.05871 0.05955 0.07201 0.08473 0.10172 0.10796 0.13464 0.13472 0.15019 0.15293 0.15987 0.16685 0.17217 0.18382 0.19030 0.21078 0.21302 0.22861 0.24298 0.24452 0.26031 0.26160 0.27053 0.27740 0.27806 0.28235 0.29431 0.29902 0.31409 0.31668 0.32848 0.32978 0.33748 0.34296 0.34927 0.35698 0.35881 0.36381 0.37082 0.37464 0.37758 0.38135 0.38388 0.39771 0.40735 0.41459 0.42431 0.42980 0.43402 0.43424 0.44833 0.45293 0.45740 0.45909 0.47323 0.47803 0.48230 0.50054 0.51076 0.52061 0.53165 0.54059 0.54969 0.56625 0.58188 0.61298 0.63279 0.63332 0.65217 0.65622 0.66368 0.68198 0.71915 0.76546 0.77411 0.78272 0.79401 0.81078 0.83488 0.84848 0.86641 0.88028 0.89197 0.92672 0.93932 0.96114 0.97030 0.98890 1.00446 1.01833 1.02414 1.05184 1.08488 1.11093 1.12645 1.15192 1.19008 1.20088 1.23103 1.28183 1.31971 1.38847 1.41204 1.44166 1.47799 1.71285 7.56486 8.03103 22.22822 22.41619 22.48342 22.55240 22.55566 22.57692 22.60662 22.65802 22.68901 22.70542 22.72872 22.76033 22.79299 31.47149 31.49521 41.56792 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 Br Br O N N C C C C C C C C C C C C C H H H H H H H H 0.006063 0.017842 -0.255871 -0.449973 -0.696720 0.268935 0.338016 0.355106 0.105535 -0.021524 -0.329747 -0.621090 -0.368042 -0.286530 0.755243 -0.599721 -0.188544 -0.242451 0.331989 0.236442 0.228750 0.228711 0.293761 0.251551 0.314216 0.328053 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 Br Br O N N C C C C C C C C C C C C C 0.006063 0.017842 -0.255871 -0.117984 -0.054451 0.268935 0.338016 0.355106 0.105535 -0.021524 -0.093304 -0.392340 -0.139331 0.007231 0.755243 -0.599721 0.063008 -0.242451 0.00000 -2.52699081e+00 -3.33498050e-02 -1.14507726e-03 3.83578068e+02 -4.71081743e+00 2.06240617e+02 -1.01522532e-02 -8.57287580e-03 6.70264946e+01 -2.5080 -0.0005 -0.0005 -0.0003 4.2494 8.3530 43.1631 49.0222 82.1099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.1194 49.0054 82.1098 113.4877 147.8974 153.5087 156.9395 217.1668 235.7592 242.5920 269.9160 295.2268 324.7359 373.6477 396.5154 418.3915 432.8569 448.2007 459.4788 475.3715 491.9019 503.2257 530.3417 606.8836 620.7886 652.1901 681.2548 691.5084 711.6155 716.1977 742.1224 784.8835 789.1581 826.7070 830.0791 860.1676 885.0538 940.6912 967.2608 982.7396 996.5751 1049.4920 1073.4669 1091.2175 1155.3931 1217.1962 1235.0549 1259.9331 1284.2045 1291.3121 1340.6605 1367.5752 1382.7440 1398.3533 1417.5452 1458.0849 1476.0096 1527.5992 1541.3081 1576.9401 1601.2247 1623.2574 1631.4545 1645.1203 3122.3579 3148.4708 3167.3811 3168.7120 3174.4277 3515.7043 3545.1580 3691.0135 7.1094 8.1743 21.5873 6.3931 4.5725 14.7665 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