Gaussian 09 GINC-KIMIK2029 CBGUSER 000278522 EM64L-G09RevD.01 25-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 389.82509999999985 0 1 AuxInfo=1/0/N:15,14,10,11,12,13,7,8,9,6,3,1,2,5,4/E:(4,5)(7,8)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:23BrBrBrO1NC3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s2s6;s4s5;s9;s7;s8;s3s11s12;s10;s14;s5;s10;s10;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28001.inp" -scrdir="/scratch/" chk=000278522.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 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 (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 1 2 3 4 5 5 5 6 6 7 8 9 10 10 10 11 11 12 12 14 14 15 15 7 8 13 9 6 9 16 7 8 11 12 10 14 17 18 13 19 13 20 15 21 22 23 1.8914 1.8897 1.9043 1.2107 1.424 1.4159 1.0235 1.4053 1.4045 1.3926 1.3945 1.5169 1.4979 1.1117 1.1181 1.4011 1.0941 1.4003 1.0946 1.3308 1.0935 1.0817 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 7 1 1 6 2 2 6 4 4 5 9 9 9 14 14 17 7 7 13 8 8 13 3 3 11 10 10 15 14 14 22 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 16 16 7 8 8 6 11 11 6 12 12 5 10 10 14 17 18 17 18 18 13 19 19 13 20 20 11 12 12 15 21 21 22 23 23 122.6798 116.7096 120.5409 119.6987 120.9374 119.3498 115.3547 123.6372 121.0078 116.0322 123.246 120.7084 121.8665 124.235 113.8762 113.1553 109.4365 107.8968 112.2559 109.0609 104.5937 118.2763 120.643 121.079 118.5172 120.4541 121.0283 118.8962 118.9813 122.1222 123.4216 114.5099 122.0617 122.9848 124.266 112.747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 16 6 6 16 16 5 5 8 8 5 5 7 7 1 1 6 6 2 2 6 6 4 4 4 5 5 5 9 9 17 17 18 18 7 7 19 19 8 8 20 20 10 10 21 21 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 7 8 7 8 4 10 4 10 1 11 1 11 2 12 2 12 13 19 13 19 13 20 13 20 14 17 18 14 17 18 15 21 15 21 15 21 3 12 3 12 3 11 3 11 22 23 22 23 117.1071 -64.2625 -59.8674 118.763 -3.799 177.853 173.0629 -5.2851 -0.6671 179.5333 -179.3194 0.881 -1.5468 179.7428 177.0884 -1.622 -179.5725 -0.0508 0.2099 179.7317 -177.3754 2.3982 1.239 -178.9874 130.0222 -103.9812 9.2679 -51.6748 74.3219 -172.4291 135.4613 -45.4724 10.9847 -169.949 -104.4469 74.6194 179.6123 -0.6014 0.0927 179.879 179.6691 -0.1171 -0.1032 -179.8893 178.6689 -0.7619 -0.3286 -179.7594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 5356 NPrTT= 26172 LenC2= 5038 LenP2D= 17143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 5.11D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00311 0.00965 0.01540 0.01711 0.01824 0.01848 0.02063 0.02082 0.02109 0.02118 0.02125 0.02143 0.02252 0.02978 0.03025 0.03042 0.03887 0.04855 0.06218 0.10285 0.13621 0.14147 0.15849 0.15993 0.15998 0.16011 0.16037 0.18313 0.18612 0.18834 0.21865 0.22033 0.22312 0.22431 0.23537 0.24397 0.24778 0.24991 0.24998 0.25308 0.27429 0.30464 0.31699 0.31839 0.32506 0.32813 0.34290 0.34339 0.34476 0.35859 0.36513 0.41553 0.42444 0.42670 0.43037 0.43789 0.45804 0.46366 0.47597 0.48761 0.59604 0.92090 RFO step: Lambda=-4.07605381D-08. 1 2 0.00069858 0.00000036 0.00000028 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.70189 3.67999 3.69471 2.37730 2.68340 2.65049 1.93922 2.69006 2.69039 2.66037 2.66561 2.91978 2.86087 2.09265 2.08811 2.66363 2.06307 2.66116 2.06324 2.56766 2.07922 2.07051 2.07435 2.16535 2.06991 2.03328 2.11093 2.13762 2.03454 2.08082 2.05723 2.14511 2.10469 2.04719 2.13017 2.15306 2.14169 1.98793 2.01276 1.86962 1.84210 1.92897 1.93786 1.86453 2.05947 2.10748 2.11612 2.07209 2.09975 2.11111 2.07901 2.08027 2.12386 2.17870 2.02345 2.08104 2.12209 2.12290 2.03808 2.03669 -1.12007 -0.91514 2.21129 0.04071 -3.06751 2.99617 -0.11205 0.00298 -3.13222 -3.12431 0.02368 -0.08837 3.10580 3.03868 -0.05033 -3.12140 0.00339 0.01388 3.13867 -3.05210 0.06651 0.03856 -3.12602 2.70338 -1.42475 0.55772 -0.47134 1.68371 -2.61700 1.98639 -1.15631 -0.13698 3.00350 -2.20290 0.93759 3.12498 -0.02725 0.00028 3.13124 3.13282 0.00187 0.01437 -3.11658 3.13560 0.01043 -0.00486 -3.13002 0.00001 -0.00001 -0.00001 -0.00007 -0.00003 0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00008 -0.00004 -0.00003 0.00002 0.00001 -0.00005 -0.00002 -0.00006 -0.00005 -0.00018 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00007 -0.00012 0.00000 -0.00009 0.00000 0.00000 0.00003 -0.00003 -0.00017 0.00012 0.00005 -0.00014 0.00010 0.00003 -0.00007 0.00000 0.00007 -0.00004 0.00005 0.00009 0.00000 -0.00008 0.00000 -0.00006 0.00002 0.00004 -0.00006 0.00001 0.00005 -0.00004 -0.00002 0.00006 -0.00003 -0.00004 0.00007 -0.00005 -0.00002 0.00007 0.00030 0.00025 0.00085 0.00080 -0.00014 0.00003 -0.00069 -0.00052 0.00005 0.00008 0.00009 0.00013 -0.00019 -0.00011 -0.00024 -0.00016 0.00001 -0.00002 -0.00003 -0.00005 0.00018 0.00020 0.00009 0.00011 -0.00060 -0.00060 -0.00054 -0.00077 -0.00077 -0.00071 0.00137 0.00127 0.00134 0.00124 0.00140 0.00130 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00008 -0.00019 0.00002 -0.00008 0.00009 -0.00001 0.00001 -0.00003 -0.00007 0.00010 -0.00001 0.00010 0.00013 -0.00003 -0.00003 -0.00006 0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00008 -0.00007 -0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00006 0.00004 -0.00010 -0.00003 0.00003 0.00000 0.00000 0.00005 -0.00006 0.00002 0.00000 -0.00002 0.00007 -0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00006 0.00000 -0.00001 0.00001 0.00072 0.00061 0.00097 0.00086 0.00006 0.00005 -0.00019 -0.00019 0.00009 0.00001 0.00019 0.00011 -0.00036 -0.00003 -0.00046 -0.00013 -0.00007 0.00000 0.00001 0.00008 0.00036 0.00031 0.00003 -0.00001 -0.00028 -0.00028 -0.00033 -0.00028 -0.00027 -0.00033 -0.00004 -0.00004 -0.00006 -0.00006 -0.00002 -0.00002 -0.00001 -0.00012 -0.00008 -0.00019 -0.00001 0.00010 0.00003 0.00014 -0.00005 0.00014 -0.00005 0.00014 0.00009 -0.00007 -0.00007 -0.00007 -0.00010 0.00011 0.00000 0.00006 0.00010 -0.00009 -0.00008 -0.00024 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00004 -0.00003 -0.00006 -0.00009 0.00008 -0.00016 -0.00005 0.00002 0.00003 -0.00005 -0.00016 0.00011 0.00005 -0.00014 0.00014 -0.00002 -0.00001 0.00004 -0.00003 -0.00007 0.00008 0.00010 0.00000 -0.00003 -0.00006 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00005 -0.00004 -0.00010 0.00013 -0.00005 -0.00003 0.00008 0.00102 0.00087 0.00182 0.00167 -0.00008 0.00009 -0.00087 -0.00071 0.00014 0.00009 0.00029 0.00023 -0.00056 -0.00014 -0.00070 -0.00029 -0.00007 -0.00002 -0.00001 0.00003 0.00053 0.00051 0.00012 0.00010 -0.00088 -0.00087 -0.00087 -0.00105 -0.00104 -0.00103 0.00133 0.00123 0.00129 0.00118 0.00138 0.00128 -0.00006 -0.00017 -0.00010 -0.00021 0.00000 0.00011 0.00003 0.00014 -0.00013 -0.00005 -0.00003 0.00005 3.70197 3.67991 3.69464 2.37723 2.68330 2.65061 1.93923 2.69012 2.69049 2.66028 2.66554 2.91953 2.86088 2.09267 2.08813 2.66360 2.06305 2.66113 2.06323 2.56761 2.07920 2.07045 2.07427 2.16543 2.06976 2.03323 2.11096 2.13765 2.03448 2.08066 2.05734 2.14516 2.10456 2.04733 2.13015 2.15304 2.14173 1.98790 2.01269 1.86969 1.84220 1.92897 1.93783 1.86447 2.05942 2.10750 2.11614 2.07210 2.09974 2.11112 2.07896 2.08027 2.12391 2.17867 2.02335 2.08117 2.12204 2.12287 2.03816 2.03771 -1.11920 -0.91332 2.21296 0.04063 -3.06742 2.99530 -0.11275 0.00312 -3.13213 -3.12403 0.02391 -0.08893 3.10566 3.03798 -0.05062 -3.12147 0.00337 0.01386 3.13870 -3.05156 0.06702 0.03869 -3.12592 2.70250 -1.42563 0.55685 -0.47239 1.68267 -2.61803 1.98772 -1.15508 -0.13570 3.00469 -2.20152 0.93887 3.12493 -0.02741 0.00018 3.13102 3.13283 0.00199 0.01440 -3.11643 3.13547 0.01038 -0.00488 -3.12997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000014 0.003456 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.900909e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 7 8 9 10 10 10 11 11 12 12 14 14 15 15 7 8 13 9 6 9 16 7 8 11 12 10 14 17 18 13 19 13 20 15 21 22 23 1.959 1.9474 1.9552 1.258 1.42 1.4026 1.0262 1.4235 1.4237 1.4078 1.4106 1.5451 1.5139 1.1074 1.105 1.4095 1.0917 1.4082 1.0918 1.3587 1.1003 1.0957 1.0977 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 9 5 5 7 1 1 6 2 2 6 4 4 5 9 9 9 14 14 17 7 7 13 8 8 13 3 3 11 10 10 15 14 14 22 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 16 16 7 8 8 6 11 11 6 12 12 5 10 10 14 17 18 17 18 18 13 19 19 13 20 20 11 12 12 15 21 21 22 23 23 124.0655 118.5974 116.4981 120.9476 122.4767 116.5704 119.2224 117.8709 122.9057 120.5901 117.2952 122.0497 123.3612 122.7098 113.9001 115.3227 107.1212 105.5446 110.522 111.0313 106.8299 117.9988 120.7494 121.2446 118.7219 120.307 120.9577 119.1185 119.1908 121.688 124.8305 115.9349 119.2346 121.5871 121.633 116.7736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 16 16 6 6 16 16 5 5 8 8 5 5 7 7 1 1 6 6 2 2 6 6 4 4 4 5 5 5 9 9 17 17 18 18 7 7 19 19 8 8 20 20 10 10 21 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 7 8 7 8 4 10 4 10 1 11 1 11 2 12 2 12 13 19 13 19 13 20 13 20 14 17 18 14 17 18 15 21 15 21 15 21 3 12 3 12 3 11 3 11 22 23 22 116.6938 -64.1751 -52.4334 126.6977 2.3324 -175.7552 171.6679 -6.4197 0.1706 -179.463 -179.0098 1.3566 -5.0633 177.9494 174.1034 -2.8838 -178.8432 0.194 0.7951 179.8323 -174.8722 3.8107 2.2095 -179.1076 154.8924 -81.6322 31.9551 -27.0059 96.4695 -149.9432 113.8115 -66.2517 -7.8486 172.0881 -126.217 53.7198 179.0484 -1.561 0.0161 179.4068 179.4976 0.1074 0.8236 -178.5666 179.6566 0.5977 -0.2783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 389.82509999999985 AuxInfo=1/0/N:15,14,10,11,12,13,7,8,9,6,3,1,2,5,4/E:(4,5)(7,8)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:23BrBrBrO1NC3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s2s6;s4s5;s9;s7;s8;s3s11s12;s10;s14;s5;s10;s10;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.559865 0.000000 5.752079 5.745812 0.000000 4.460159 3.139679 6.766337 0.000000 2.958674 3.004178 6.108575 2.297913 0.000000 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-0.17613 -0.77604 0.02839 -0.33985 -0.23874 0.29712 -0.45029 0.05009 -0.06026 0.23468 -0.23298 0.01239 0.30073 -0.64037 0.47882 -0.52449 -0.14239 -0.49457 0.68236 -0.15745 0.64236 0.55591 1.50940 1.53642 -1.27970 -0.60878 -0.18678 0.68995 0.14094 0.50715 0.24029 0.48413 0.13941 -0.26961 -0.26264 -0.27616 -0.24149 -0.43939 0.09361 -0.79978 0.40298 -0.03063 0.12856 -0.11634 0.36016 0.08270 0.74816 -0.47201 -1.48467 -1.92813 -1.56836 -0.35989 -0.96073 -0.24398 2.10661 -0.49109 0.26806 -0.33488 -0.17721 -0.20548 -0.03609 -0.05303 0.04346 -0.00425 0.00571 0.05656 0.05704 0.01073 0.04137 0.00980 -0.01615 0.02153 0.00003 -0.00003 -0.00017 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00026 -0.00018 -0.00039 0.00047 0.00118 0.00172 -0.00074 0.00345 0.01155 0.04471 -0.00159 0.03854 0.07215 -0.02034 0.02240 0.03655 -0.13429 -0.03551 -0.01900 -0.01761 0.00818 -0.01726 0.15647 0.02379 0.02609 0.03455 0.01854 0.10872 -0.01277 0.05350 0.05918 -0.05895 -0.01457 -0.15309 -0.00223 -0.00675 0.00607 -0.01217 -0.00592 0.00273 0.00177 0.00801 -0.01054 -0.00296 -0.00134 0.00079 -0.00165 0.00458 -0.00562 0.00418 -0.01567 0.00242 0.01273 -0.01181 0.01049 -0.00192 -0.00233 0.00529 -0.01012 0.00099 -0.02938 -0.07431 0.03251 0.01632 0.01890 -0.02823 0.03579 -0.04788 -0.03340 0.03107 -0.01053 -0.07330 0.03790 0.13716 0.02614 0.00541 -0.03594 -0.04554 -0.00492 -0.06460 0.00649 0.02590 0.01613 0.02819 -0.02737 -0.02464 0.00750 -0.01460 0.00409 0.08444 -0.00169 0.02706 0.02678 -0.03366 0.08244 -0.02296 0.01383 -0.01712 0.00546 -0.01003 0.00556 -0.01742 -0.00790 0.01608 0.03381 -0.01540 0.02850 -0.01543 -0.00113 -0.11796 0.01131 -0.01214 -0.01834 0.02284 0.09539 -0.04319 -0.00706 -0.02710 0.00457 0.02153 -0.00018 -0.02628 0.01986 0.00180 0.08682 0.09024 0.02466 0.26215 -0.02359 -0.02132 -0.07016 0.08815 -0.40551 0.26416 -0.15858 0.17979 0.04657 0.10156 -1.35620 0.07845 0.15657 -0.02407 0.35796 -0.03288 -0.05422 0.01971 0.00786 0.01294 0.00608 0.02657 -0.00597 0.00118 -0.00040 0.00039 0.00000 -0.00009 -0.00643 -0.00030 0.00176 -0.00229 -0.00008 0.00018 0.00069 -0.00020 -0.00018 0.00014 0.00014 -0.00004 0.00006 -0.00043 0.00149 0.00168 -0.00283 -0.00288 -0.00450 0.00062 -0.00152 0.00062 0.00195 -0.00134 0.00835 0.01969 -0.00815 0.01021 0.01941 -0.06170 -0.00985 -0.00947 0.00915 -0.00253 -0.00910 0.06817 0.01021 0.00555 0.01770 0.01645 0.06104 -0.00566 0.03220 0.04363 -0.05075 -0.01144 -0.13399 -0.00205 -0.00662 0.00751 -0.01034 -0.00147 -0.00326 0.00312 0.00867 -0.01009 -0.00480 -0.00224 0.00642 -0.02562 0.00441 -0.00639 -0.04771 -0.01922 0.01403 0.01437 0.05068 -0.01727 0.05562 -0.03347 0.05960 -0.04853 -0.07188 -0.30334 -0.59574 -0.21069 0.00599 0.28476 -0.03272 0.11546 -0.54121 -0.22121 0.55869 -0.34906 -0.88812 0.48507 1.67404 0.25847 0.05665 -0.07356 -0.58917 0.16424 -0.59580 0.00672 0.16167 0.26241 0.43606 -0.12900 -0.12203 0.33521 0.04942 0.11635 1.15212 0.04937 0.36910 0.27389 -0.39852 0.88392 -0.09671 -0.00743 -0.34153 0.32509 -0.02385 -0.17151 0.86471 -0.36844 0.78246 0.40415 0.60936 -0.49389 -0.08839 -0.62052 -0.59934 -1.30076 -1.34831 1.02682 0.62576 0.37701 -0.74699 -0.06767 -0.61842 -0.16925 -0.06258 -0.06771 0.23594 0.19520 -0.33951 -0.26649 0.09307 -0.14864 -0.91448 0.00033 -0.08929 0.04947 -0.27645 0.59727 -0.74944 0.16407 -0.55836 0.02348 0.05046 3.12395 -0.06473 0.04699 0.22501 -2.10686 0.31743 0.08645 0.08363 0.03867 0.07194 -0.01308 -0.07135 -0.01393 -0.00032 -0.00660 -0.02295 -0.01853 -0.00358 0.08008 -0.01055 -0.01063 0.00473 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 O 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21342 0.79315 1.29429 1.03879 1.33746 0.44856 0.23621 0.51813 0.02409 0.01552 0.01789 1.21361 0.79560 1.17654 1.15081 1.34171 0.35325 0.32699 0.50648 0.02335 0.02087 0.02280 1.21391 0.79375 0.93655 1.36949 1.36267 0.15602 0.51702 0.54176 0.00905 0.02349 0.01761 1.13244 0.85922 0.97352 0.83423 1.28340 1.01761 1.11377 0.37394 0.34950 0.22978 1.15913 0.83109 0.81661 0.75346 0.94972 1.18738 0.98645 0.13680 0.49249 0.18393 1.17429 0.81399 0.75788 0.25092 0.83337 0.91205 0.85428 -0.02544 -0.40906 0.11032 1.17443 0.81387 0.74240 0.72033 0.93370 0.80262 0.83762 0.11603 -0.03146 0.26545 1.17443 0.81384 0.74281 0.71403 0.89914 0.84450 0.82678 0.07543 -0.01129 0.25586 1.17453 0.81404 0.79343 0.24576 0.91182 0.73902 0.84071 0.05863 0.14648 0.07455 1.17420 0.81413 0.72473 0.69315 0.86666 0.91476 0.92997 0.12465 0.16176 0.18438 1.17432 0.81404 0.75294 0.51043 0.91642 0.91842 0.80591 0.02370 0.06459 0.18767 1.17433 0.81402 0.75358 0.51251 0.89957 0.93758 0.80156 -0.03920 0.13503 0.18593 1.17445 0.81401 0.74629 0.67520 0.79147 0.93379 0.83659 -0.04820 0.07510 0.25545 1.17445 0.81414 0.76223 0.43106 0.82501 0.91904 0.84995 0.13359 0.05004 0.05354 1.17441 0.81427 0.75541 0.58390 0.82516 0.93466 0.87773 0.20715 0.23449 0.19791 0.48652 0.17909 0.50462 0.25944 0.49916 0.25100 0.50772 0.22041 0.50735 0.22139 0.51568 0.24156 0.51886 0.25383 0.51957 0.25237 1.5615 0.6187 -2.9961 3.4348 -105.5182 -111.0734 -122.7674 2.4391 -3.4381 -1.5956 7.6015 2.0462 -9.6477 2.4391 -3.4381 -1.5956 132.9151 0.1367 -7.5903 44.0395 10.5920 -4.9247 42.5303 0.9690 4.4978 3.6593 -5211.9939 -1623.7387 -634.9236 -58.0390 -161.2000 -87.4129 169.1262 -153.5734 198.4357 -1095.5596 -967.3709 -377.3280 50.0585 -45.1099 -37.2059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.82509999999985 AuxInfo=1/0/N:15,14,10,11,12,13,7,8,9,6,3,1,2,5,4/E:(4,5)(7,8)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:23BrBrBrO1NC3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s2s6;s4s5;s9;s7;s8;s3s11s12;s10;s14;s5;s10;s10;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.855801 0.000000 5.786878 5.764165 0.000000 4.739082 3.327611 6.910036 0.000000 3.148768 3.215422 6.218129 2.343170 0.000000 2.930309 2.939537 4.798446 2.892859 1.419994 0.000000 1.958954 4.241263 4.223729 3.944581 2.474228 1.423520 0.000000 4.242393 1.947365 4.231526 3.241490 2.492856 1.423691 2.422051 0.000000 4.097726 3.420672 7.092706 1.258015 1.402581 2.492955 3.570009 3.224617 0.000000 4.821990 4.582478 8.562692 2.463858 2.471936 3.829892 4.784907 4.656270 1.545079 0.000000 2.897909 4.769639 2.914022 4.962581 3.778470 2.487117 1.407806 2.826761 4.810191 6.127179 0.000000 4.769454 2.881199 2.914003 4.396819 3.786755 2.479514 2.810714 1.410582 4.545264 6.019480 2.460736 0.000000 4.215364 4.202312 1.955159 5.117745 4.263100 2.843334 2.414915 2.425287 5.177487 6.624395 1.409532 1.408223 0.000000 5.051680 4.923954 9.007679 3.723859 2.830613 4.227309 5.145487 5.081080 2.584593 1.513905 6.513954 6.463962 7.056253 0.000000 5.014578 6.078816 9.618361 4.821135 3.602843 4.931489 5.562805 5.978585 3.627603 2.547120 6.947823 7.294267 7.690395 1.358745 0.000000 2.984803 3.952501 6.772115 3.220393 1.026192 2.112918 2.819165 3.272112 2.074767 2.538258 4.177058 4.501986 4.839302 2.389480 2.852035 0.000000 4.639334 5.492667 8.912704 2.901981 3.003414 4.285377 4.978249 5.291442 2.149645 1.107383 6.333176 6.577777 7.001462 2.166480 2.683348 2.983580 0.000000 5.851290 4.720690 9.179233 2.587866 3.308491 4.570212 5.649490 5.158205 2.126806 1.104978 6.928593 6.519722 7.274089 2.171075 3.299132 3.529359 1.776466 0.000000 2.989010 5.860590 3.027989 5.862533 4.651830 3.472065 2.178398 3.918452 5.685125 6.921742 1.091728 3.452250 2.185179 7.284191 7.569709 4.927395 7.002183 7.779521 0.000000 5.861243 2.962530 3.023333 5.007945 4.666530 3.464324 3.902495 2.176277 5.290946 6.757541 3.450518 1.091819 2.181052 7.207331 8.127737 5.411364 7.396584 7.132611 4.356476 0.000000 5.677310 4.483970 9.040191 4.024277 3.114303 4.387467 5.468796 4.983523 2.978372 2.226997 6.757225 6.369170 7.119855 1.100277 2.125340 2.759822 3.125331 2.560289 7.609816 6.993453 0.000000 5.612747 6.580239 10.120670 5.759884 4.329435 5.567035 6.166283 6.551973 4.541134 3.544009 7.501443 7.834728 8.228901 2.146218 1.095667 3.472582 3.774604 4.211790 8.098908 8.639448 2.470159 0.000000 4.750645 6.738763 9.820123 5.024452 3.931953 5.213788 5.635333 6.406919 3.896449 2.816055 7.025919 7.669789 7.914577 2.148404 1.097699 3.209133 2.496358 3.631703 7.534459 8.576778 3.114455 1.867885 0.000000 0.3165931 0.1714550 0.1175409 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5356 NPrTT= 26172 LenC2= 5043 LenP2D= 17068. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 5.64D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -554.982396041228 -554.636253895042 0.346142146186 -555.010434327228 -0.374180432186 -555.209193519128 -0.198759191899 -555.238851501168 -0.029657982040 -555.250828081061 -0.011976579893 -555.251794548902 -0.000966467840 -555.251995075976 -0.000200527075 -555.252014990581 -0.000019914605 -555.252016055073 -0.000001064492 -555.252016293393 -0.000000238320 -555.252016306286 -0.000000012894 -555.252016310426 -0.000000004140 -555.252016310828 -0.000000000402 -555.252016310838 -0.000000000010 -555.252016310849 -0.000000000011 -555.252016311 16 5.267132716472e+02 -2.963633154508e+03 1.038520249054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746517. IVT= 106307 IEndB= 106307 NGot= 939524096 MDV= 836233995 LenX= 836233995 LenY= 836204993 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.14347012e-01 2.43410408e-01 -1.17877068e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000008113 0.026861394 -0.007796595 0.003696102 -0.027372004 0.004343613 -0.019104610 -0.002958305 -0.000302022 -0.028606036 -0.011129794 0.064190784 0.001294333 -0.003645247 -0.000224272 0.017566957 0.004446432 0.000625038 0.001282548 -0.012321705 0.003271141 -0.000090701 0.009397046 -0.001463196 0.017255278 0.016656857 -0.057342069 0.011406584 0.007151854 0.013899324 -0.009464006 0.011444703 -0.004816674 -0.005247663 -0.013269243 0.004603895 0.005565349 0.000785443 0.000328753 -0.012134807 -0.002568277 0.011422962 0.015573126 0.000637191 -0.021233153 0.004724328 0.000206139 0.002449584 -0.000458369 -0.002796423 -0.003353838 -0.007711330 -0.000386737 -0.003754889 0.000229976 -0.000967433 0.000328598 0.000137071 0.001187034 -0.000813314 0.001508770 -0.004639111 -0.002371130 0.002529746 -0.009714962 -0.005707929 0.000039242 0.012995147 0.003715387 0.064190784 0.014134477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.269384029369 -555.269413576600 -0.000029547232 -555.269412630008 0.000000946593 -555.269413757303 -0.000001127296 -555.269413787033 -0.000000029729 -555.269413794410 -0.000000007377 -555.269413795528 -0.000000001118 -555.269413795569 -0.000000000041 -555.269413795598 -0.000000000029 -555.269413796 9 5.260129629098e+02 -2.938372927813e+03 1.026272245621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746517. IVT= 106307 IEndB= 106307 NGot= 939524096 MDV= 836233995 LenX= 836233995 LenY= 836204993 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= 14365 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 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 -18.747778 -14.051310 -10.018765 -9.995335 -9.993492 -9.992428 -9.991143 -9.950880 -9.948843 -9.931707 -9.925093 -9.917322 -0.964594 -0.883203 -0.831469 -0.790683 -0.783682 -0.747973 -0.743268 -0.696310 -0.695633 -0.656419 -0.587714 -0.580169 -0.546497 -0.525909 -0.518279 -0.470499 -0.459698 -0.446509 -0.420903 -0.416256 -0.410446 -0.402017 -0.385285 -0.375727 -0.365050 -0.358714 -0.352453 -0.339575 -0.323529 -0.316396 -0.314204 -0.281957 -0.272920 -0.267176 -0.264764 -0.260321 -0.255891 -0.238393 -0.227628 -0.212842 -0.094950 -0.080495 -0.076912 -0.051402 -0.049660 -0.044975 -0.034289 0.020999 0.025906 0.027168 0.040098 0.044511 0.050479 0.052464 0.059366 0.062365 0.064163 0.090722 0.102242 0.114679 0.122874 0.124714 0.145069 0.147162 0.155087 0.163442 0.167421 0.188682 0.199497 0.214685 0.218649 0.232552 0.244171 0.264685 0.274053 0.282118 0.287579 0.298090 0.305044 0.309629 0.318505 0.332153 0.337603 0.341283 0.344639 0.348811 0.360929 0.367190 0.368120 0.374390 0.383143 0.389014 0.394107 0.397164 0.401143 0.408636 0.417301 0.423151 0.433717 0.442250 0.457359 0.467624 0.470011 0.479803 0.497106 0.504596 0.506600 0.526705 0.536567 0.558429 0.571420 0.578024 0.596252 0.631084 0.671682 0.691580 0.707805 0.743962 0.762684 0.774276 0.798931 0.828081 0.831767 0.859513 0.885410 0.919245 0.949243 0.955346 0.972969 1.015289 1.027179 1.054914 1.065170 1.069679 1.134015 1.179496 1.225697 1.267071 1.332671 1.342952 1.458073 1.692722 6.824184 8.090515 8.379697 22.247934 22.375505 22.451409 22.486597 22.540674 22.611870 22.621363 22.644333 22.666001 22.745812 31.504463 41.558794 29.116928 22.044478 15.958370 15.956413 15.956070 15.956403 15.957243 15.953944 15.953898 15.956703 15.955376 15.956892 2.448706 1.982686 1.488246 0.836871 0.874101 0.905552 1.289867 1.487524 1.498022 1.565172 1.581121 1.478671 1.588956 1.311769 1.326578 1.335929 1.173600 1.163578 1.195030 1.268312 1.157583 1.319590 1.047022 1.391213 1.524919 1.381238 1.464146 1.436817 1.193748 0.890807 0.982703 0.804210 0.754228 0.786939 0.833688 1.146999 1.516926 1.051235 1.596745 2.202719 1.454963 1.560181 1.456694 1.375604 1.431937 1.444866 2.070238 0.572476 0.278457 0.429836 0.481946 0.491204 0.408002 0.446808 0.356498 0.624844 0.812291 1.313701 1.033772 1.068770 1.600898 1.208970 1.317228 1.292944 1.412028 1.198572 1.319842 0.917626 1.588750 1.281734 1.580703 1.604385 1.211736 1.406408 1.190523 1.374760 1.414082 1.399906 1.418225 1.259981 1.719643 1.478293 1.689022 1.453139 1.764796 1.965446 1.357588 1.959632 1.512402 1.773242 1.544146 1.891963 1.932152 1.699604 2.196327 1.716763 1.305893 1.597546 1.666224 1.509244 1.274286 1.222479 1.367256 1.746313 1.866925 2.027858 2.461625 2.670914 2.110345 2.097109 2.926145 2.460019 2.434880 2.166251 2.008589 1.969477 2.110406 2.002358 1.936617 2.450091 2.760925 2.466078 2.678671 2.757129 2.972546 2.808183 2.985942 3.019616 2.986990 2.799050 2.784657 2.793103 2.873846 2.899862 2.749733 2.708660 2.617117 2.712979 2.842726 2.736096 4.007703 5.186369 3.198535 3.527871 3.617509 57.397842 57.401533 57.395219 57.396620 57.395317 57.394479 57.392139 57.387728 57.391530 57.381769 80.072670 105.842754 5.260129629098D+02 PT1875.900S 2018-03-25T10:40:25.000+02:00 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 Br Br Br O N C C C C C C C C C C H H H H H H H H 0.062490 0.067988 0.058693 -0.167395 -0.497065 0.727407 -0.374990 -0.335522 0.201013 -0.588391 -0.168434 -0.174925 -0.254140 -0.013051 -0.605087 0.334389 0.235939 0.249832 0.271865 0.271262 0.242760 0.227310 0.228053 0.00000 -9.99243 -9.99114 -9.95088 -9.94884 -9.93171 -9.92509 -9.91732 -0.96459 -0.88320 -0.83147 -0.79068 -0.78368 -0.74797 -0.74327 -0.69631 -0.69563 -0.65642 -0.58771 -0.58017 -0.54650 -0.52591 -0.51828 -0.47050 -0.45970 -0.44651 -0.42090 -0.41626 -0.41045 -0.40202 -0.38528 -0.37573 -0.36505 -0.35871 -0.35245 -0.33957 -0.32353 -0.31640 -0.31420 -0.28196 -0.27292 -0.26718 -0.26476 -0.26032 -0.25589 -0.23839 -0.22763 -0.21284 -0.09495 -0.08050 -0.07691 -0.05140 -0.04966 -0.04498 -0.03429 0.02100 0.02591 0.02717 0.04010 0.04451 0.05048 0.05246 0.05937 0.06236 0.06416 0.09072 0.10224 0.11468 0.12287 0.12471 0.14507 0.14716 0.15509 0.16344 0.16742 0.18868 0.19950 0.21468 0.21865 0.23255 0.24417 0.26468 0.27405 0.28212 0.28758 0.29809 0.30504 0.30963 0.31850 0.33215 0.33760 0.34128 0.34464 0.34881 0.36093 0.36719 0.36812 0.37439 0.38314 0.38901 0.39411 0.39716 0.40114 0.40864 0.41730 0.42315 0.43372 0.44225 0.45736 0.46762 0.47001 0.47980 0.49711 0.50460 0.50660 0.52670 0.53657 0.55843 0.57142 0.57802 0.59625 0.63108 0.67168 0.69158 0.70780 0.74396 0.76268 0.77428 0.79893 0.82808 0.83177 0.85951 0.88541 0.91924 0.94924 0.95535 0.97297 1.01529 1.02718 1.05491 1.06517 1.06968 1.13401 1.17950 1.22570 1.26707 1.33267 1.34295 1.45807 1.69272 6.82418 8.09052 8.37970 22.24793 22.37550 22.45141 22.48660 22.54067 22.61187 22.62136 22.64433 22.66600 22.74581 31.50446 41.55879 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 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 -18.74778 -14.05131 -10.01877 -9.99534 -9.99349 -9.99243 -9.99114 -9.95088 -9.94884 -9.93171 -9.92509 -9.91732 -0.96459 -0.88320 -0.83147 -0.79068 -0.78368 -0.74797 -0.74327 -0.69631 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0.07087 0.43990 -0.02202 0.47082 0.15596 -0.25123 -0.43301 0.31855 -0.22666 0.53179 -0.78354 -0.05107 0.44138 -0.78272 -0.36765 0.84565 0.45889 0.85079 -0.29435 0.03455 -0.14599 0.24181 -0.44338 -1.69177 -1.74212 0.21382 0.22497 -0.35204 0.45285 -0.68369 -0.22742 -0.05935 -0.07994 -0.10716 0.06608 -0.59390 -0.15997 0.01314 0.09035 -0.83847 -0.33643 0.20957 0.06235 -0.39482 -0.19812 -1.13371 -0.41331 -0.26541 -0.57325 0.84111 -2.67040 -0.01794 -0.32671 0.28116 -2.44711 -0.11110 0.06224 -0.01520 0.00181 -0.02002 -0.01822 -0.06926 -0.00431 -0.00690 -0.00135 -0.02837 0.02812 -0.00133 0.07880 -0.00843 -0.03138 0.00732 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 O 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21528 0.78882 1.28775 1.06791 1.29896 0.45992 0.29052 0.49383 0.02297 0.01545 0.01841 1.21555 0.79301 1.28005 1.06390 1.30894 0.44260 0.28659 0.48941 0.02228 0.01855 0.02234 1.21535 0.78811 0.91700 1.37447 1.36459 0.15991 0.53523 0.54566 0.00836 0.02311 0.01911 1.13253 0.85915 0.97590 0.85985 1.26881 1.02202 1.08555 0.38988 0.36976 0.24833 1.15912 0.83111 0.81926 0.75189 0.95158 1.18362 0.99018 0.12943 0.49716 0.16100 1.17431 0.81406 0.75660 0.29860 0.83208 0.89349 0.86114 -0.03770 -0.33074 0.05633 1.17452 0.81388 0.74353 0.73239 0.90564 0.78658 0.83252 0.12471 0.02576 0.22436 1.17452 0.81386 0.74305 0.73420 0.90126 0.80685 0.81663 0.10973 0.00258 0.22368 1.17461 0.81411 0.79403 0.26445 0.89857 0.72489 0.83426 0.06984 0.15807 0.06579 1.17423 0.81416 0.72581 0.69043 0.85642 0.93324 0.90996 0.11404 0.20611 0.13906 1.17436 0.81405 0.75542 0.51258 0.89930 0.90580 0.82226 -0.02391 0.11411 0.18363 1.17436 0.81403 0.75613 0.51305 0.89768 0.91366 0.81366 -0.03485 0.13334 0.17689 1.17452 0.81401 0.74791 0.67750 0.76747 0.91570 0.84411 -0.02148 0.08938 0.22048 1.17448 0.81411 0.76021 0.46522 0.77341 0.93346 0.86526 0.19839 0.08106 0.00928 1.17447 0.81429 0.75729 0.59066 0.76928 0.93073 0.90309 0.24811 0.18550 0.18467 0.48263 0.17736 0.50570 0.24687 0.50399 0.24490 0.50779 0.21439 0.50781 0.21491 0.51336 0.24269 0.51186 0.26160 0.51156 0.26392 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 Br Br Br O N C C C C C C C C C C H H H H H H H H 0.040179 0.056779 0.049090 -0.211786 -0.474351 0.681831 -0.363889 -0.326354 0.201384 -0.563457 -0.157591 -0.157946 -0.229592 -0.074885 -0.558084 0.340014 0.247431 0.251112 0.277820 0.277282 0.243956 0.226540 0.224518 0.00000 7.25602085e-01 9.78417102e-02 -1.28257320e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8443 0.2487 -3.2600 3.7538 -105.3430 -111.7408 -123.4688 1.3878 -3.8436 -2.3289 8.1745 1.7768 -9.9513 1.3878 -3.8436 -2.3289 136.3860 11.8846 -13.1345 47.0111 7.9570 -2.9539 44.5302 4.3771 5.6825 4.5402 -5255.4648 -1563.5438 -919.6166 -130.3508 -146.8757 -136.4519 297.1540 -173.8193 338.4939 -1093.1643 -994.1556 -398.9113 83.8719 -44.7996 -54.9051 0 -555.2694138 8.904E-9 2.705E-5 6.077556,1.3209872,-7.3985432,1.0317704,-2.8576186,-1.7314992 C01[X(C10H8Br3N1O1)] 0.7256021 0.0978417 -1.2825732 @ 0.000022786 0.000006321 0.000005558 0.000006991 0.000013159 -0.000028444 0.000012864 0.000008685 -0.000008618 0.000025444 0.000001064 -0.000057854 -0.000048134 -0.000004708 -0.000006341 0.000095207 0.000029528 -0.000012774 -0.000078571 0.000001328 -0.000018512 -0.000080311 -0.000059754 0.000033734 0.000024018 -0.000033197 0.000066867 -0.000044965 -0.000011793 0.000011385 0.000015914 0.000004582 0.000004221 0.000021358 0.000018132 -0.000019558 0.000012485 0.000003148 -0.000005561 0.000013712 -0.000016889 -0.000022925 0.000001938 0.000026533 -0.000003259 -0.000001985 0.000023074 0.000002303 0.000002506 0.000000030 0.000007890 0.000002212 -0.000003722 0.000007902 0.000005385 0.000002017 -0.000000180 -0.000001633 0.000005025 -0.000009919 -0.000004842 0.000006073 0.000013970 -0.000006089 0.000005097 0.000023264 0.000003712 -0.000023733 0.000016851 389.82509999999985 AuxInfo=1/0/N:15,14,10,11,12,13,7,8,9,6,3,1,2,5,4/E:(4,5)(7,8)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:23BrBrBrO1NC3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s2s6;s4s5;s9;s7;s8;s3s11s12;s10;s14;s5;s10;s10;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000278522 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8Br3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 389.82509999999985 0 1 AuxInfo=1/0/N:15,14,10,11,12,13,7,8,9,6,3,1,2,5,4/E:(4,5)(7,8)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:23BrBrBrO1NC3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s2s6;s4s5;s9;s7;s8;s3s11s12;s10;s14;s5;s10;s10;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28606.inp" -scrdir="/scratch/" chk=000278522-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 000278522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 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 (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| 0.000222 0.000065 0.054006 0.016354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.391893e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.8183035920 169 377 169 52 52 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 23 23 23 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 0 389.82509999999985 AuxInfo=1/0/N:15,14,10,11,12,13,7,8,9,6,3,1,2,5,4/E:(4,5)(7,8)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:23BrBrBrO1NC3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s2s6;s4s5;s9;s7;s8;s3s11s12;s10;s14;s5;s10;s10;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.855801 0.000000 5.786878 5.764164 0.000000 4.739081 3.327611 6.910036 0.000000 3.148767 3.215422 6.218129 2.343170 0.000000 2.930309 2.939537 4.798447 2.892858 1.419993 0.000000 1.958953 4.241263 4.223730 3.944581 2.474228 1.423520 0.000000 4.242393 1.947365 4.231526 3.241490 2.492856 1.423690 2.422051 0.000000 4.097725 3.420673 7.092706 1.258015 1.402581 2.492955 3.570009 3.224617 0.000000 4.821990 4.582478 8.562692 2.463858 2.471937 3.829891 4.784907 4.656270 1.545079 0.000000 2.897909 4.769639 2.914022 4.962581 3.778470 2.487117 1.407806 2.826761 4.810191 6.127179 0.000000 4.769453 2.881199 2.914003 4.396818 3.786755 2.479514 2.810714 1.410582 4.545264 6.019480 2.460736 0.000000 4.215364 4.202312 1.955159 5.117744 4.263099 2.843334 2.414915 2.425287 5.177486 6.624394 1.409532 1.408224 0.000000 5.051680 4.923954 9.007679 3.723860 2.830613 4.227308 5.145486 5.081080 2.584593 1.513906 6.513954 6.463961 7.056253 0.000000 5.014578 6.078817 9.618362 4.821135 3.602844 4.931490 5.562805 5.978585 3.627603 2.547121 6.947823 7.294267 7.690396 1.358745 0.000000 2.984803 3.952501 6.772115 3.220393 1.026193 2.112918 2.819165 3.272111 2.074767 2.538259 4.177058 4.501986 4.839302 2.389480 2.852035 0.000000 4.639334 5.492668 8.912704 2.901982 3.003414 4.285376 4.978249 5.291442 2.149646 1.107382 6.333176 6.577777 7.001462 2.166480 2.683348 2.983580 0.000000 5.851290 4.720690 9.179233 2.587866 3.308491 4.570212 5.649490 5.158205 2.126806 1.104978 6.928593 6.519722 7.274089 2.171076 3.299132 3.529360 1.776467 0.000000 2.989009 5.860590 3.027989 5.862533 4.651830 3.472065 2.178398 3.918452 5.685125 6.921742 1.091728 3.452250 2.185179 7.284190 7.569709 4.927395 7.002184 7.779521 0.000000 5.861242 2.962530 3.023333 5.007945 4.666530 3.464324 3.902495 2.176277 5.290946 6.757542 3.450517 1.091820 2.181052 7.207331 8.127737 5.411364 7.396584 7.132611 4.356476 0.000000 5.677310 4.483970 9.040191 4.024277 3.114304 4.387466 5.468796 4.983522 2.978372 2.226998 6.757226 6.369170 7.119855 1.100277 2.125340 2.759822 3.125332 2.560289 7.609816 6.993454 0.000000 5.612746 6.580239 10.120670 5.759885 4.329435 5.567035 6.166283 6.551973 4.541134 3.544009 7.501442 7.834728 8.228901 2.146218 1.095667 3.472582 3.774604 4.211790 8.098907 8.639448 2.470159 0.000000 4.750645 6.738763 9.820123 5.024452 3.931953 5.213788 5.635332 6.406918 3.896449 2.816055 7.025919 7.669788 7.914577 2.148403 1.097699 3.209133 2.496357 3.631703 7.534459 8.576778 3.114455 1.867885 0.000000 C10H8Br3NO 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 0 389.82509999999985 AuxInfo=1/0/N:15,14,10,11,12,13,7,8,9,6,3,1,2,5,4/E:(4,5)(7,8)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:23BrBrBrO1NC3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s1s6;s2s6;s4s5;s9;s7;s8;s3s11s12;s10;s14;s5;s10;s10;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3165931 0.1714549 0.1175409 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= 5356 NPrTT= 26172 LenC2= 5043 LenP2D= 17068. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 5.64D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -555.012711915615 -554.476809914748 0.535902000867 -554.962903598304 -0.486093683556 -555.250269424804 -0.287365826500 -555.260309394439 -0.010039969635 -555.268468469385 -0.008159074946 -555.269382080778 -0.000913611392 -555.269413733009 -0.000031652231 -555.269429565915 -0.000015832906 -555.269431672734 -0.000002106819 -555.269434092919 -0.000002420186 -555.269436617151 -0.000002524232 -555.269437495860 -0.000000878708 -555.269437542669 -0.000000046809 -555.269437548500 -0.000000005831 -555.269437549009 -0.000000000509 -555.269437549104 -0.000000000096 -555.269437549128 -0.000000000024 -555.269437549 18 5.260129393766e+02 -2.938373107144e+03 1.026272426627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746789. IVT= 106579 IEndB= 106579 NGot= 939524096 MDV= 836233723 LenX= 836233723 LenY= 836204721 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523693 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105647340. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.45D-15 1.39D-09 XBig12= 4.09D+02 1.04D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.45D-15 1.39D-09 XBig12= 8.86D+01 1.87D+00. 69 vectors produced by pass 2 Test12= 8.45D-15 1.39D-09 XBig12= 9.36D-01 1.65D-01. 69 vectors produced by pass 3 Test12= 8.45D-15 1.39D-09 XBig12= 1.41D-03 4.60D-03. 60 vectors produced by pass 4 Test12= 8.45D-15 1.39D-09 XBig12= 4.05D-07 5.99D-05. 10 vectors produced by pass 5 Test12= 8.45D-15 1.39D-09 XBig12= 7.99D-11 1.44D-06. 3 vectors produced by pass 6 Test12= 8.45D-15 1.39D-09 XBig12= 1.40D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.266 7.711 189.094 -5.574 -5.429 88.583 377.288 17.625 366.634 -13.168 -25.160 154.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1285S 2018-03-25T10:45:53.000+02:00 -18.74777 -14.05130 -10.01876 -9.99533 -9.99349 -9.99244 -9.99115 -9.95088 -9.94885 -9.93169 -9.92509 -9.91731 -0.96459 -0.88320 -0.83147 -0.79069 -0.78369 -0.74797 -0.74326 -0.69631 -0.69563 -0.65641 -0.58771 -0.58017 -0.54650 -0.52590 -0.51828 -0.47050 -0.45969 -0.44651 -0.42090 -0.41625 -0.41045 -0.40201 -0.38529 -0.37572 -0.36505 -0.35871 -0.35245 -0.33957 -0.32353 -0.31640 -0.31421 -0.28196 -0.27292 -0.26718 -0.26478 -0.26032 -0.25589 -0.23839 -0.22762 -0.21284 -0.09495 -0.08049 -0.07692 -0.05140 -0.04966 -0.04497 -0.03428 0.02104 0.02592 0.02725 0.04016 0.04447 0.05053 0.05248 0.05939 0.06235 0.06420 0.09072 0.10225 0.11468 0.12288 0.12472 0.14507 0.14715 0.15508 0.16344 0.16742 0.18867 0.19949 0.21470 0.21865 0.23259 0.24417 0.26469 0.27406 0.28210 0.28761 0.29808 0.30506 0.30964 0.31852 0.33216 0.33759 0.34130 0.34464 0.34881 0.36090 0.36718 0.36812 0.37436 0.38313 0.38900 0.39409 0.39718 0.40114 0.40862 0.41727 0.42313 0.43369 0.44217 0.45729 0.46761 0.46999 0.47979 0.49713 0.50461 0.50659 0.52670 0.53654 0.55842 0.57143 0.57802 0.59623 0.63106 0.67170 0.69156 0.70780 0.74392 0.76270 0.77429 0.79893 0.82807 0.83174 0.85954 0.88542 0.91923 0.94925 0.95534 0.97296 1.01528 1.02718 1.05495 1.06516 1.06966 1.13403 1.17950 1.22569 1.26706 1.33266 1.34295 1.45812 1.69271 6.82420 8.09051 8.37971 22.24793 22.37552 22.45142 22.48660 22.54067 22.61187 22.62136 22.64433 22.66602 22.74581 31.50447 41.55880 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 Br Br Br O N C C C C C C C C C C H H H H H H H H 0.040150 0.056833 0.049154 -0.211723 -0.474358 0.682070 -0.363810 -0.326383 0.201167 -0.563375 -0.157638 -0.158037 -0.229652 -0.074857 -0.558040 0.339972 0.247393 0.251083 0.277816 0.277281 0.243933 0.226514 0.224508 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 Br Br Br O N C C C C C C C C C C 0.040150 0.056833 0.049154 -0.211723 -0.134386 0.682070 -0.363810 -0.326383 0.201167 -0.064899 0.120177 0.119244 -0.229652 0.169076 -0.107019 0.00000 6.65479795e-01 6.69297643e-01 -1.13577203e+00 2.36265877e+02 7.71089510e+00 1.89093953e+02 -5.57431514e+00 -5.42947198e+00 8.85825236e+01 -2.8455 -1.3041 0.0002 0.0005 0.0006 6.1821 24.6206 30.9973 54.9318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5698 30.9836 54.9186 71.3141 79.4337 101.8320 111.1835 123.6285 140.7175 174.8478 178.7105 220.7766 260.1904 295.1318 344.7721 357.1914 379.1872 416.8466 493.5052 502.2675 534.1679 554.5297 578.6878 611.1140 652.7614 691.8841 708.0694 745.3372 853.3226 864.8651 877.6953 900.7338 914.8836 960.4660 965.3634 1016.3797 1039.0321 1096.4723 1103.7565 1171.8214 1186.1858 1226.6743 1265.2156 1278.0153 1295.2092 1331.4989 1358.7111 1422.8259 1429.6064 1443.0500 1457.7900 1538.0248 1565.2945 1636.6604 1653.0624 2999.8814 3062.7749 3086.4965 3101.7513 3186.8599 3188.9440 3198.1865 3472.1515 5.3194 8.2249 4.9321 4.4635 3.6221 9.1863 36.6395 17.4474 5.4788 4.5030 4.5700 64.0607 6.7347 4.6258 7.7300 7.1468 2.7056 3.1912 4.8804 4.9928 2.8797 3.9810 1.3863 2.5489 3.1163 4.3751 8.9407 4.7125 5.2261 1.4450 1.3798 1.6441 3.9120 1.3379 2.5330 1.1500 5.1528 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