Gaussian 09 GINC-KIMIK2124 CBGUSER 000059676 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.01709999999986 0 1 AuxInfo=1/0/N:13,9,10,7,8,6,12,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:23BrO1NC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s7;s8s9;s2s3s5;s1s6;s12;s6;s6;s7;s8;s9;s10;s3;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11084.inp" -scrdir="/scratch/" chk=000059676.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000059676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 12 13 13 12 11 11 20 21 5 6 7 8 11 12 14 15 9 16 10 17 10 18 19 13 22 23 1.8732 1.2423 1.3909 1.0151 1.0145 1.3949 1.4942 1.3949 1.3949 1.4566 1.513 1.0997 1.0976 1.3948 1.0868 1.395 1.0871 1.3947 1.0862 1.0862 1.34 1.0851 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 20 5 5 6 4 4 8 4 4 4 12 12 14 4 4 9 5 5 10 7 7 10 8 8 9 2 2 3 1 1 6 12 12 22 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 21 21 6 7 7 8 11 11 12 14 15 14 15 15 9 16 16 10 17 17 10 18 18 9 19 19 3 5 5 6 13 13 22 23 23 122.0747 120.9558 116.9694 121.1126 119.9968 118.8906 119.9939 121.1458 118.8603 114.2366 109.2928 110.38 108.3485 110.6312 103.3601 120.004 121.1835 118.8035 120.0009 120.7001 119.299 120.0041 120.0076 119.9879 120.0004 120.0012 119.9984 121.0177 121.3338 117.6424 115.6293 121.1622 123.1867 121.7662 121.1133 117.1202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 11 11 4 4 8 8 4 4 14 14 15 15 4 4 16 16 5 5 17 17 7 7 18 18 1 1 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 2 5 2 5 8 11 8 11 12 14 15 12 14 15 9 16 9 16 10 17 10 17 2 3 2 3 1 13 1 13 1 13 10 18 10 18 9 19 9 19 8 19 8 19 22 23 22 23 179.5442 0.4333 -0.6084 -179.7193 179.9516 -0.0296 0.0036 -179.9776 90.0476 -148.3948 -35.3648 -90.0038 31.5538 144.5837 0.011 178.9087 -179.9381 -1.0405 -0.0095 -179.9647 179.9722 0.017 90.8724 -90.0197 -89.1091 89.9988 60.7248 -117.5927 -61.3516 120.3309 -173.9953 7.6873 -0.0198 179.7529 -178.9436 0.8291 0.0006 -179.9336 179.9565 0.0222 0.014 179.9483 -179.7587 0.1755 0.8403 -179.3584 179.0674 -1.1313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4753 NPrTT= 23941 LenC2= 4568 LenP2D= 16087. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 6.56D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00653 0.00788 0.01572 0.01636 0.01821 0.01878 0.02032 0.02075 0.02142 0.02158 0.02160 0.02164 0.02185 0.02562 0.02879 0.03079 0.04205 0.05326 0.06504 0.10213 0.11275 0.13733 0.15870 0.15986 0.15998 0.16000 0.16002 0.16024 0.16105 0.16316 0.21335 0.22005 0.22726 0.23652 0.24563 0.24728 0.25044 0.25460 0.27843 0.31471 0.33034 0.33722 0.33975 0.35028 0.35133 0.35255 0.35257 0.35299 0.35452 0.36066 0.37253 0.42311 0.44509 0.45156 0.45285 0.46394 0.46572 0.47360 0.48506 0.52018 0.57913 0.85756 RFO step: Lambda=-1.54387474D-07. 1 2 3 0.00141840 0.00000141 0.00000000 0.00000086 0.00000045 0.00000045 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 3.76861 2.40250 2.62010 1.92445 1.92743 2.69775 2.89071 2.67439 2.68366 2.85781 2.86703 2.08884 2.08680 2.66933 2.07114 2.66638 2.07176 2.66808 2.06999 2.06974 2.55253 2.06542 2.07251 2.12719 2.06244 2.08459 2.13229 2.06766 2.08317 2.08830 2.12160 2.07201 1.99743 1.90000 1.90584 1.90160 1.86295 1.89350 2.12339 2.07119 2.08857 2.11357 2.08445 2.08427 2.08945 2.09405 2.09967 2.08394 2.09623 2.10297 2.11433 2.15796 2.01064 1.98900 2.07323 2.22085 2.14419 2.07036 2.06853 -2.98847 0.17652 0.00869 -3.10951 -3.14098 0.05555 -0.01083 -3.09749 1.27017 -2.88087 -0.81646 -1.85988 0.27227 2.33667 0.00625 -3.12564 3.13673 0.00484 0.00702 -3.08884 3.09524 -0.00062 0.69276 -2.47289 -2.39440 0.72314 1.18711 -1.97030 -0.94416 2.18162 -2.98558 0.14020 0.00241 3.13846 3.13421 -0.01293 0.00172 -3.12966 3.09759 -0.03379 -0.00642 3.12492 3.14073 -0.01112 0.00551 -3.12071 -3.11959 0.03738 0.00009 -0.00010 0.00007 0.00000 -0.00001 0.00002 0.00004 0.00002 0.00005 -0.00009 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00008 0.00000 -0.00008 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00004 -0.00001 -0.00005 0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00057 -0.00016 0.00012 0.00002 -0.00005 -0.00007 0.00011 0.00007 0.00004 -0.00029 0.00005 -0.00008 -0.00004 -0.00001 -0.00007 0.00000 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00016 -0.00015 0.00011 -0.00003 -0.00008 0.00007 0.00016 -0.00021 -0.00009 0.00011 -0.00010 -0.00001 0.00017 -0.00009 -0.00003 0.00013 -0.00010 -0.00006 0.00007 -0.00002 0.00004 0.00005 -0.00009 0.00000 0.00008 -0.00009 -0.00001 -0.00004 0.00004 0.00003 -0.00023 0.00021 -0.00005 0.00002 0.00003 -0.00039 -0.00012 -0.00041 -0.00014 -0.00011 -0.00070 0.00000 -0.00059 0.00080 0.00081 0.00070 0.00069 0.00070 0.00059 -0.00007 -0.00025 0.00004 -0.00014 0.00001 0.00010 0.00060 0.00069 0.00041 0.00013 -0.00018 -0.00046 0.00103 0.00143 0.00095 0.00136 0.00097 0.00138 0.00012 0.00029 0.00030 0.00047 0.00004 0.00005 -0.00005 -0.00004 -0.00010 -0.00011 -0.00027 -0.00028 -0.00019 -0.00004 -0.00062 -0.00046 0.00018 0.00001 0.00008 -0.00002 0.00002 0.00004 0.00005 0.00001 0.00012 0.00003 -0.00011 0.00002 0.00003 -0.00002 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00009 0.00003 -0.00013 0.00020 0.00007 -0.00028 -0.00016 0.00004 0.00012 -0.00008 -0.00020 0.00017 0.00010 0.00011 -0.00009 0.00001 0.00003 -0.00004 0.00011 0.00001 -0.00011 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00029 0.00014 0.00016 -0.00011 -0.00011 0.00023 -0.00004 0.00002 0.00003 0.00040 -0.00016 0.00034 -0.00022 -0.00018 -0.00024 -0.00028 -0.00033 0.00040 0.00033 0.00020 0.00050 0.00042 0.00029 0.00012 0.00004 0.00003 -0.00005 0.00023 0.00032 0.00029 0.00037 -0.00097 -0.00040 -0.00101 -0.00044 0.00043 0.00043 0.00067 0.00067 0.00067 0.00067 0.00010 -0.00010 0.00017 -0.00003 -0.00002 0.00004 -0.00011 -0.00004 -0.00014 -0.00021 0.00006 -0.00001 0.00014 -0.00076 0.00014 -0.00076 0.00075 -0.00015 0.00020 0.00000 -0.00003 -0.00003 0.00016 0.00008 0.00017 -0.00026 -0.00006 -0.00006 -0.00001 -0.00004 -0.00006 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00008 0.00019 -0.00028 0.00032 0.00004 -0.00036 -0.00009 0.00020 -0.00008 -0.00017 -0.00009 0.00007 0.00009 0.00029 -0.00019 -0.00002 0.00016 -0.00014 0.00005 0.00008 -0.00013 0.00003 0.00006 -0.00010 -0.00002 0.00012 -0.00011 -0.00030 0.00010 0.00020 -0.00009 -0.00035 0.00044 -0.00009 0.00003 0.00006 0.00001 -0.00029 -0.00006 -0.00036 -0.00029 -0.00094 -0.00028 -0.00092 0.00120 0.00114 0.00090 0.00119 0.00112 0.00088 0.00005 -0.00020 0.00007 -0.00019 0.00025 0.00043 0.00088 0.00106 -0.00056 -0.00026 -0.00120 -0.00090 0.00146 0.00187 0.00162 0.00203 0.00164 0.00205 0.00021 0.00018 0.00047 0.00044 0.00002 0.00009 -0.00015 -0.00008 -0.00025 -0.00032 -0.00022 -0.00029 -0.00005 -0.00080 -0.00047 -0.00122 3.76936 2.40235 2.62030 1.92445 1.92740 2.69773 2.89086 2.67447 2.68383 2.85755 2.86697 2.08878 2.08679 2.66929 2.07108 2.66632 2.07170 2.66806 2.06998 2.06973 2.55251 2.06540 2.07249 2.12726 2.06263 2.08431 2.13261 2.06770 2.08282 2.08821 2.12180 2.07193 1.99726 1.89991 1.90591 1.90170 1.86324 1.89331 2.12337 2.07135 2.08843 2.11361 2.08453 2.08414 2.08948 2.09411 2.09958 2.08393 2.09635 2.10286 2.11403 2.15806 2.01084 1.98891 2.07288 2.22129 2.14410 2.07040 2.06860 -2.98846 0.17623 0.00863 -3.10986 -3.14127 0.05461 -0.01111 -3.09841 1.27138 -2.87973 -0.81556 -1.85869 0.27339 2.33756 0.00630 -3.12584 3.13680 0.00466 0.00727 -3.08842 3.09612 0.00044 0.69220 -2.47315 -2.39559 0.72225 1.18857 -1.96843 -0.94254 2.18365 -2.98393 0.14225 0.00263 3.13865 3.13468 -0.01249 0.00174 -3.12957 3.09743 -0.03387 -0.00667 3.12460 3.14051 -0.01140 0.00546 -3.12151 -3.12007 0.03615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000027 0.007064 0.001419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.246231e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 12 13 13 12 11 11 20 21 5 6 7 8 11 12 14 15 9 16 10 17 10 18 19 13 22 23 1.9943 1.2714 1.3865 1.0184 1.02 1.4276 1.5297 1.4152 1.4201 1.5123 1.5172 1.1054 1.1043 1.4125 1.096 1.411 1.0963 1.4119 1.0954 1.0953 1.3507 1.093 1.0967 -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 = -0.0001|-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 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 11 11 20 5 5 6 4 4 8 4 4 4 12 12 14 4 4 9 5 5 10 7 7 10 8 8 9 2 2 3 1 1 6 12 12 22 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 21 21 6 7 7 8 11 11 12 14 15 14 15 15 9 16 16 10 17 17 10 18 18 9 19 19 3 5 5 6 13 13 22 23 23 121.8788 118.1692 119.438 122.1715 118.4683 119.357 119.651 121.5585 118.7175 114.4443 108.862 109.1966 108.9539 106.7393 108.4896 121.6612 118.6704 119.6661 121.0984 119.4303 119.42 119.7168 119.98 120.3025 119.4012 120.1049 120.4912 121.1422 123.6419 115.2013 113.9614 118.7874 127.2452 122.8531 118.6231 118.5181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 20 20 21 21 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 11 11 4 4 8 8 4 4 14 14 15 15 4 4 16 16 5 5 17 17 7 7 18 18 1 1 6 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 2 5 2 5 8 11 8 11 12 14 15 12 14 15 9 16 9 16 10 17 10 17 2 3 2 3 1 13 1 13 1 13 10 18 10 18 9 19 9 19 8 19 8 19 22 23 22 -171.2266 10.1137 0.4981 -178.1616 -179.9649 3.1828 -0.6206 -177.473 72.7755 -165.0617 -46.7799 -106.5631 15.5997 133.8815 0.3582 -179.0857 179.7214 0.2774 0.4022 -176.9776 177.344 -0.0358 39.692 -141.686 -137.1889 41.4331 68.0163 -112.8898 -54.0964 124.9975 -171.061 8.0328 0.1382 179.8207 179.5767 -0.7407 0.0988 -179.3162 177.4788 -1.9362 -0.368 179.0446 179.9505 -0.6368 0.3157 -178.8033 -178.7395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.01709999999986 AuxInfo=1/0/N:13,9,10,7,8,6,12,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:23BrO1NC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s7;s8s9;s2s3s5;s1s6;s12;s6;s6;s7;s8;s9;s10;s3;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.921517 0.000000 4.907347 2.293153 0.000000 3.328915 3.250432 3.303901 0.000000 4.358239 2.355197 2.436395 1.394920 0.000000 2.872229 3.473946 3.518693 1.494156 2.516394 0.000000 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|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 1.21195 0.79687 1.37211 1.03471 1.28288 0.52464 0.23177 0.46120 0.02442 0.01697 0.02576 1.13248 0.85921 0.97284 0.85120 1.11223 1.17166 1.10824 0.39437 0.32876 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0.17568 0.49138 0.18038 0.51434 0.24775 0.51336 0.24154 0.6297 -0.7660 2.5881 2.7716 -80.6669 -86.4174 -84.6029 9.7021 -2.3107 10.7829 3.2288 -2.5217 -0.7072 9.7021 -2.3107 10.7829 -95.2564 38.0768 -17.6857 -19.3852 31.4409 8.0830 -15.4892 21.9350 15.4755 1.8785 -1867.0733 -1443.5223 -334.8713 187.4424 -49.6330 200.6477 106.0189 -39.1879 49.8086 -545.9465 -380.7746 -305.3511 13.1191 -8.0232 47.7223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.01709999999986 AuxInfo=1/0/N:13,9,10,7,8,6,12,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:23BrO1NC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s7;s8s9;s2s3s5;s1s6;s12;s6;s6;s7;s8;s9;s10;s3;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.259847 0.000000 5.540763 2.315585 0.000000 3.481734 3.066351 3.683726 0.000000 4.380483 2.456348 2.448469 1.427590 0.000000 2.955748 2.989747 4.240500 1.529696 2.589113 0.000000 3.796696 4.431807 4.834633 1.415227 2.442742 2.542733 0.000000 5.329639 3.606880 2.922069 2.461856 1.420134 3.881594 2.804802 0.000000 4.863452 5.162513 5.094070 2.469165 2.837660 3.857123 1.412549 2.437270 0.000000 5.543837 4.829767 4.301694 2.855369 2.465281 4.384528 2.442534 1.410986 1.411886 0.000000 4.907517 1.271351 1.386495 2.566099 1.512288 3.034424 3.845121 2.523421 4.348518 3.832622 0.000000 1.994265 3.439288 4.276421 2.561740 3.300311 1.517169 3.539850 4.591933 4.769056 5.203826 3.411497 0.000000 2.897582 3.338365 4.181955 3.614886 3.974246 2.570386 4.772548 5.307319 5.928196 6.155595 3.548848 1.350739 0.000000 3.065089 3.981561 5.323560 2.157567 3.464745 1.105369 2.605968 4.610412 4.012551 4.836948 4.090461 2.147805 3.285516 0.000000 3.904320 2.315853 4.099253 2.161086 2.803541 1.104289 3.329119 4.164585 4.539913 4.875967 2.799106 2.118098 2.656989 1.793183 0.000000 3.628622 5.150031 5.781927 2.166200 3.433001 2.716534 1.096002 3.900771 2.174631 3.434311 4.727586 3.665477 4.991358 2.328005 3.595394 0.000000 6.196348 3.824085 2.661706 3.452479 2.179165 4.764505 3.900464 1.096328 3.428620 2.170834 2.711036 5.368524 5.889866 5.581639 4.898519 4.996464 0.000000 5.441110 6.237084 6.163151 3.455737 3.933005 4.720098 2.177506 3.433895 1.095391 2.180364 5.443824 5.617547 6.844543 4.680784 5.457107 2.502406 4.338130 0.000000 6.503361 5.738862 4.969784 3.950545 3.455099 5.479711 3.439255 2.177332 2.182271 1.095261 4.699881 6.269790 7.194934 5.909027 5.949672 4.344372 2.499096 2.520345 0.000000 5.536524 3.233822 1.018375 3.878678 2.624174 4.654328 4.827367 2.712123 4.879584 3.976038 2.109703 4.608251 4.647756 5.698916 4.728214 5.812183 2.351344 5.889652 4.519539 0.000000 6.183427 2.532564 1.019953 4.548736 3.383786 4.887672 5.776032 3.903393 6.096328 5.297691 2.073127 4.798407 4.424825 5.986872 4.585531 6.686250 3.534817 7.171189 5.931491 1.760224 0.000000 3.020214 4.260266 4.756300 4.528869 4.835905 3.565028 5.597283 6.085044 6.704066 6.917821 4.377148 2.149619 1.092974 4.188644 3.744899 5.772857 6.615083 7.582534 7.919934 5.110287 4.902376 0.000000 3.923222 2.678896 3.914466 3.841245 3.991319 2.805368 5.145847 5.365604 6.271443 6.365777 3.233088 2.108699 1.096726 3.605222 2.439943 5.462237 5.834151 7.252897 7.397831 4.588557 3.984358 1.882020 0.000000 0.7839659 0.4336690 0.3232597 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= 149 149 149 150 150 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 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= 4753 NPrTT= 23941 LenC2= 4564 LenP2D= 15996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 6.93D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -529.446403147773 -529.401141767186 0.045261380587 -529.596660288602 -0.195518521416 -529.583294830309 0.013365458293 -529.682220975935 -0.098926145627 -529.715388522016 -0.033167546080 -529.716041271869 -0.000652749854 -529.716311706547 -0.000270434678 -529.716329129638 -0.000017423091 -529.716330068796 -0.000000939158 -529.716330249138 -0.000000180341 -529.716330269641 -0.000000020503 -529.716330271998 -0.000000002357 -529.716330272077 -0.000000000079 -529.716330272092 -0.000000000015 -529.716330272085 0.000000000006 -529.716330272 16 5.190107089895e+02 -2.689374199938e+03 9.103282584026e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699967. IVT= 89113 IEndB= 89113 NGot= 4160749568 MDV= 4094805430 LenX= 4094805430 LenY= 4094782188 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.47732841e-01 -3.01373361e-01 1.01825419e+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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003861316 -0.033304093 0.016396596 -0.003031025 0.026764053 -0.030438817 -0.003674704 -0.007131616 0.003857322 0.007841793 -0.006839248 -0.006850192 -0.005855499 -0.012575122 0.012545452 0.010453809 -0.003016128 -0.013380998 -0.006242085 -0.008882390 -0.002995123 -0.010098051 0.004038091 0.005786774 -0.004790120 -0.011244678 0.000180435 -0.011236126 -0.000552562 0.004303422 0.017737396 0.016640341 0.021975530 -0.008854388 0.029268107 -0.017984222 0.011582501 0.003480087 0.006642470 -0.000097088 -0.006574958 -0.002316775 0.003997273 0.006864198 0.003485093 0.005063715 -0.002397024 -0.002571686 -0.001456224 0.005698342 0.001513614 -0.002850099 -0.005797731 0.000044554 -0.005974640 -0.000447285 0.002247321 -0.000083381 -0.004903586 0.001363815 -0.000167903 0.005936812 -0.004051693 0.005665437 -0.000384253 0.004011158 -0.001791907 0.005360645 -0.003764049 0.033304093 0.010409348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -529.736069056818 -529.736125543287 -0.000056486469 -529.736123631771 0.000001911516 -529.736126002738 -0.000002370967 -529.736126021725 -0.000000018986 -529.736126047527 -0.000000025803 -529.736126049270 -0.000000001742 -529.736126049331 -0.000000000062 -529.736126049340 -0.000000000009 -529.736126049349 -0.000000000009 -529.736126049 10 5.182096988484e+02 -2.667255070577e+03 8.998349208909e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699967. IVT= 89113 IEndB= 89113 NGot= 4160749568 MDV= 4094805430 LenX= 4094805430 LenY= 4094782188 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= 11476 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 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 -18.740542 -14.030125 -10.015163 -9.963024 -9.932899 -9.930546 -9.923024 -9.919796 -9.919365 -9.915551 -9.915077 -9.903475 -0.952005 -0.836005 -0.795669 -0.766014 -0.713407 -0.698171 -0.680003 -0.632574 -0.589206 -0.555524 -0.532883 -0.506418 -0.484887 -0.465066 -0.437907 -0.430556 -0.411486 -0.402407 -0.395604 -0.381081 -0.366145 -0.362246 -0.343524 -0.333243 -0.319127 -0.318084 -0.311504 -0.277569 -0.247399 -0.239835 -0.237962 -0.232113 -0.218478 -0.209874 -0.074950 -0.055654 -0.041815 -0.031154 -0.007016 0.042621 0.047394 0.054193 0.067107 0.081792 0.099807 0.104489 0.125936 0.127365 0.132908 0.134975 0.150262 0.153698 0.167551 0.170536 0.177297 0.197196 0.213011 0.232066 0.242498 0.255304 0.257895 0.262985 0.274444 0.282848 0.294818 0.317445 0.330743 0.333477 0.343397 0.351273 0.360106 0.362912 0.372102 0.374175 0.381848 0.387606 0.404046 0.405861 0.418270 0.424420 0.438071 0.440475 0.449489 0.462529 0.473847 0.481760 0.500798 0.507715 0.521257 0.531445 0.544958 0.550094 0.567372 0.603112 0.604715 0.621367 0.648854 0.675079 0.691309 0.736507 0.756328 0.771486 0.813323 0.823608 0.869158 0.889381 0.905097 0.926718 0.932509 0.946445 0.984034 0.990939 1.022901 1.047287 1.085937 1.101667 1.132475 1.185120 1.195926 1.215402 1.225014 1.284672 1.316543 1.354167 1.471603 1.710818 7.291309 22.266528 22.413444 22.500375 22.563178 22.568207 22.647450 22.668701 22.675066 22.688702 22.777226 31.437726 41.564449 29.117477 22.045813 15.957455 15.958598 15.955267 15.953495 15.954607 15.955585 15.955914 15.954447 15.955359 15.955480 2.477492 2.131990 1.474905 1.088477 1.285202 1.618273 1.356840 1.554484 1.632915 1.434062 1.624768 1.320399 1.342365 1.227322 1.222671 1.363632 1.204422 1.139960 1.341561 1.243483 1.839980 1.414362 1.562571 1.111900 1.454147 1.362217 1.084063 0.918465 0.845134 1.318514 1.690183 1.343562 1.031234 2.323799 1.670833 1.371283 1.379798 1.410793 1.926990 0.496398 0.706231 0.438873 0.804125 1.610479 1.243721 1.356628 1.199163 1.151736 1.138715 1.165995 1.155217 1.145293 1.300829 1.338166 1.781784 1.171976 1.001802 1.176392 1.330124 1.331313 1.238050 1.260114 1.671750 1.510765 1.447184 1.508286 1.664072 1.539430 1.799177 1.808828 1.709604 1.765810 1.579469 1.596259 1.885555 1.605127 2.018842 1.917195 1.585672 1.764106 1.778411 1.955381 2.171713 2.364444 1.795269 1.396276 2.221865 2.159765 1.896294 1.849710 1.952663 2.347257 2.693580 2.467564 2.077708 3.043098 2.055246 2.014219 2.128381 2.386130 2.181729 2.557860 2.793585 2.758690 2.781240 2.758835 2.989012 2.969622 2.963280 2.940620 2.966467 2.885997 2.936991 2.985970 2.663668 2.705244 2.627569 2.732092 2.691646 2.871134 2.756041 2.734776 3.417384 2.723856 2.906491 5.189149 3.323614 57.408941 57.393595 57.404494 57.402413 57.400772 57.405482 57.397691 57.388791 57.389788 57.385356 80.074910 105.843562 5.182096988484D+02 PT1616.100S 2017-05-27T05:41:01.000+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 O N C C C C C C C C C C H H H H H H H H H H 0.016733 -0.231699 -0.603901 0.355888 0.193764 -0.690477 -0.371602 -0.380152 -0.241866 -0.236276 0.053113 0.063304 -0.578511 0.253702 0.263928 0.261224 0.256215 0.236455 0.237435 0.331456 0.328245 0.237914 0.245108 0.00000 -9.93055 -9.92302 -9.91980 -9.91937 -9.91555 -9.91508 -9.90347 -0.95200 -0.83601 -0.79567 -0.76601 -0.71341 -0.69817 -0.68000 -0.63257 -0.58921 -0.55552 -0.53288 -0.50642 -0.48489 -0.46507 -0.43791 -0.43056 -0.41149 -0.40241 -0.39560 -0.38108 -0.36614 -0.36225 -0.34352 -0.33324 -0.31913 -0.31808 -0.31150 -0.27757 -0.24740 -0.23984 -0.23796 -0.23211 -0.21848 -0.20987 -0.07495 -0.05565 -0.04182 -0.03115 -0.00702 0.04262 0.04739 0.05419 0.06711 0.08179 0.09981 0.10449 0.12594 0.12736 0.13291 0.13497 0.15026 0.15370 0.16755 0.17054 0.17730 0.19720 0.21301 0.23207 0.24250 0.25530 0.25790 0.26299 0.27444 0.28285 0.29482 0.31744 0.33074 0.33348 0.34340 0.35127 0.36011 0.36291 0.37210 0.37418 0.38185 0.38761 0.40405 0.40586 0.41827 0.42442 0.43807 0.44048 0.44949 0.46253 0.47385 0.48176 0.50080 0.50772 0.52126 0.53144 0.54496 0.55009 0.56737 0.60311 0.60472 0.62137 0.64885 0.67508 0.69131 0.73651 0.75633 0.77149 0.81332 0.82361 0.86916 0.88938 0.90510 0.92672 0.93251 0.94645 0.98403 0.99094 1.02290 1.04729 1.08594 1.10167 1.13247 1.18512 1.19593 1.21540 1.22501 1.28467 1.31654 1.35417 1.47160 1.71082 7.29131 22.26653 22.41344 22.50037 22.56318 22.56821 22.64745 22.66870 22.67507 22.68870 22.77723 31.43773 41.56445 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 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 -18.74054 -14.03013 -10.01516 -9.96302 -9.93290 -9.93055 -9.92302 -9.91980 -9.91937 -9.91555 -9.91508 -9.90347 -0.95200 -0.83601 -0.79567 -0.76601 -0.71341 -0.69817 -0.68000 -0.63257 -0.58921 -0.55552 -0.53288 -0.50642 -0.48489 -0.46507 -0.43791 -0.43056 -0.41149 -0.40241 -0.39560 -0.38108 -0.36614 -0.36225 -0.34352 -0.33324 -0.31913 -0.31808 -0.31150 -0.27757 -0.24740 -0.23984 -0.23796 -0.23211 -0.21848 -0.20987 -0.07495 -0.05565 -0.04182 -0.03115 -0.00702 0.04262 0.04739 0.05419 0.06711 0.08179 0.09981 0.10449 0.12594 0.12736 0.13291 0.13497 0.15026 0.15370 0.16755 0.17054 0.17730 0.19720 0.21301 0.23207 0.24250 0.25530 0.25790 0.26299 0.27444 0.28285 0.29482 0.31744 0.33074 0.33348 0.34340 0.35127 0.36011 0.36291 0.37210 0.37418 0.38185 0.38761 0.40405 0.40586 0.41827 0.42442 0.43807 0.44048 0.44949 0.46253 0.47385 0.48176 0.50080 0.50772 0.52126 0.53144 0.54496 0.55009 0.56737 0.60311 0.60472 0.62137 0.64885 0.67508 0.69131 0.73651 0.75633 0.77149 0.81332 0.82361 0.86916 0.88938 0.90510 0.92672 0.93251 0.94645 0.98403 0.99094 1.02290 1.04729 1.08594 1.10167 1.13247 1.18512 1.19593 1.21540 1.22501 1.28467 1.31654 1.35417 1.47160 1.71082 7.29131 22.26653 22.41344 22.50037 22.56318 22.56821 22.64745 22.66870 22.67507 22.68870 22.77723 31.43773 41.56445 0.00003 -0.00002 -0.00020 0.00005 0.00005 -0.00011 -0.00014 -0.00016 -0.00003 0.00008 -0.00025 -0.00029 0.00067 0.00083 0.08414 0.36411 0.31863 0.06314 0.32272 0.02355 -0.00762 -0.03047 -0.01842 0.05215 -0.12363 -0.05298 0.07790 0.01931 -0.07125 -0.03498 0.01699 0.01516 0.01882 -0.00234 0.01301 0.03489 -0.00458 0.00053 -0.04366 -0.00093 0.00209 -0.00234 0.00487 0.00088 0.00055 0.00323 -0.00067 -0.05495 -0.17697 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|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 1.21392 0.77968 1.35625 1.05062 1.25811 0.54577 0.28739 0.47086 0.02995 0.01760 0.02794 1.13251 0.85920 0.96950 0.87147 1.04819 1.21049 1.12058 0.34477 0.40674 0.32063 1.15915 0.83128 0.82767 0.72841 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0.50440 0.23620 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 O N C C C C C C C C C C H H H H H H H H H H -0.038092 -0.284075 -0.618741 0.401266 0.159406 -0.687385 -0.380927 -0.381887 -0.227913 -0.241185 0.133468 0.085959 -0.569848 0.243153 0.286185 0.240425 0.250029 0.233275 0.233737 0.331032 0.332410 0.240310 0.259398 0.00000 -9.22935468e-01 2.61455963e-01 9.42790335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3459 0.6646 2.3963 3.4186 -83.0596 -82.8030 -82.4065 5.6354 -3.3497 12.6004 -0.3032 -0.0466 0.3498 5.6354 -3.3497 12.6004 -126.6833 71.9229 -16.0124 -51.4450 33.5933 4.6205 -36.1454 33.3414 14.4040 2.4245 -2021.7565 -1379.4046 -375.4281 216.6669 4.1523 163.2836 71.7657 2.2792 16.6813 -593.8424 -418.3888 -282.3136 -6.8252 19.0587 30.6889 0 -529.736126 3.598E-9 4.136E-5 -0.2254165,-0.0346677,0.2600842,4.1897982,-2.490401,9.3680928 C01 [X(C10H10Br1N1O1)] -0.9229355 0.261456 0.9427903 @ 0.000022355 -0.000076578 0.000030104 -0.000049000 -0.000015237 0.000100147 0.000033793 0.000051133 -0.000001870 -0.000045574 0.000068607 0.000046963 0.000093505 0.000091448 -0.000068023 0.000036288 -0.000033704 0.000032144 0.000052006 -0.000033088 -0.000020121 -0.000027583 -0.000007561 0.000032273 0.000004893 -0.000000952 -0.000011323 -0.000002494 0.000023760 0.000015014 -0.000035676 -0.000120820 -0.000097653 -0.000017231 0.000085900 -0.000098876 -0.000010878 0.000007924 0.000040984 -0.000011358 0.000018907 -0.000014817 -0.000007990 -0.000021011 -0.000036631 -0.000033778 0.000007958 -0.000002159 -0.000007281 -0.000019172 -0.000004418 -0.000004148 0.000005882 0.000007780 0.000000821 -0.000011909 -0.000007292 0.000002406 0.000016414 0.000021895 -0.000007036 -0.000014204 0.000045827 -0.000004996 -0.000009883 -0.000000570 0.000018954 -0.000013815 -0.000009378 230.01709999999986 AuxInfo=1/0/N:13,9,10,7,8,6,12,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:23BrO1NC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s7;s8s9;s2s3s5;s1s6;s12;s6;s6;s7;s8;s9;s10;s3;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000059676 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.01709999999986 0 1 AuxInfo=1/0/N:13,9,10,7,8,6,12,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:23BrO1NC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s7;s8s9;s2s3s5;s1s6;s12;s6;s6;s7;s8;s9;s10;s3;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12373.inp" -scrdir="/scratch/" chk=000059676-Freq.chk nprocshared=8 mem=31GB #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 000059676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000195 0.000064 0.055221 0.014376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.681211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.4743740284 151 347 151 46 46 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 0 230.01709999999986 AuxInfo=1/0/N:13,9,10,7,8,6,12,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:23BrO1NC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s7;s8s9;s2s3s5;s1s6;s12;s6;s6;s7;s8;s9;s10;s3;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.259846 0.000000 5.540763 2.315585 0.000000 3.481734 3.066352 3.683725 0.000000 4.380483 2.456348 2.448469 1.427590 0.000000 2.955747 2.989748 4.240500 1.529696 2.589114 0.000000 3.796696 4.431806 4.834632 1.415227 2.442742 2.542733 0.000000 5.329638 3.606880 2.922069 2.461856 1.420134 3.881595 2.804802 0.000000 4.863452 5.162512 5.094069 2.469164 2.837659 3.857124 1.412548 2.437270 0.000000 5.543836 4.829767 4.301694 2.855368 2.465281 4.384529 2.442534 1.410986 1.411885 0.000000 4.907516 1.271351 1.386494 2.566098 1.512288 3.034424 3.845121 2.523421 4.348517 3.832622 0.000000 1.994265 3.439287 4.276421 2.561740 3.300311 1.517168 3.539850 4.591933 4.769056 5.203826 3.411496 0.000000 2.897581 3.338365 4.181955 3.614886 3.974246 2.570385 4.772547 5.307318 5.928195 6.155594 3.548847 1.350738 0.000000 3.065089 3.981560 5.323559 2.157567 3.464745 1.105368 2.605968 4.610412 4.012551 4.836948 4.090461 2.147804 3.285515 0.000000 3.904320 2.315853 4.099253 2.161087 2.803541 1.104289 3.329119 4.164586 4.539914 4.875968 2.799107 2.118097 2.656989 1.793183 0.000000 3.628622 5.150031 5.781927 2.166200 3.433002 2.716535 1.096002 3.900771 2.174630 3.434311 4.727586 3.665478 4.991358 2.328006 3.595395 0.000000 6.196347 3.824085 2.661706 3.452478 2.179165 4.764505 3.900463 1.096328 3.428619 2.170834 2.711036 5.368523 5.889866 5.581639 4.898519 4.996463 0.000000 5.441110 6.237084 6.163150 3.455737 3.933005 4.720098 2.177505 3.433895 1.095391 2.180365 5.443823 5.617546 6.844542 4.680784 5.457108 2.502405 4.338129 0.000000 6.503360 5.738862 4.969784 3.950544 3.455099 5.479711 3.439254 2.177332 2.182270 1.095261 4.699880 6.269790 7.194933 5.909026 5.949673 4.344372 2.499096 2.520346 0.000000 5.536523 3.233822 1.018375 3.878679 2.624175 4.654328 4.827367 2.712123 4.879584 3.976038 2.109703 4.608251 4.647757 5.698916 4.728215 5.812183 2.351344 5.889652 4.519540 0.000000 6.183427 2.532564 1.019953 4.548735 3.383786 4.887672 5.776031 3.903392 6.096327 5.297691 2.073127 4.798407 4.424826 5.986871 4.585531 6.686250 3.534816 7.171188 5.931490 1.760223 0.000000 3.020213 4.260266 4.756300 4.528869 4.835905 3.565027 5.597283 6.085044 6.704065 6.917821 4.377148 2.149619 1.092974 4.188644 3.744898 5.772857 6.615082 7.582534 7.919934 5.110287 4.902376 0.000000 3.923222 2.678896 3.914465 3.841245 3.991318 2.805368 5.145846 5.365604 6.271442 6.365776 3.233087 2.108699 1.096727 3.605221 2.439942 5.462237 5.834150 7.252897 7.397831 4.588556 3.984358 1.882020 0.000000 C10H10BrNO 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 0 230.01709999999986 AuxInfo=1/0/N:13,9,10,7,8,6,12,4,5,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:23BrO1NC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s7;s8s9;s2s3s5;s1s6;s12;s6;s6;s7;s8;s9;s10;s3;s3;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7839660 0.4336691 0.3232598 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= 4753 NPrTT= 23941 LenC2= 4564 LenP2D= 15996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 6.93D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -529.483836830928 -529.385296980390 0.098539850538 -529.613227437142 -0.227930456752 -529.656754815912 -0.043527378770 -529.729091015044 -0.072336199132 -529.734906106706 -0.005815091662 -529.735984060324 -0.001077953618 -529.736125382903 -0.000141322579 -529.736132242716 -0.000006859814 -529.736132984126 -0.000000741410 -529.736133081381 -0.000000097255 -529.736133089281 -0.000000007900 -529.736133089883 -0.000000000602 -529.736133089915 -0.000000000032 -529.736133089926 -0.000000000012 -529.736133090 15 5.182095616956e+02 -2.667254832489e+03 8.998347636748e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67700215. IVT= 89361 IEndB= 89361 NGot= 4160749568 MDV= 4094805182 LenX= 4094805182 LenY= 4094781940 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= 11476 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= 4160749183 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67617860. 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= 11476 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= 6.71D-15 1.39D-09 XBig12= 3.46D+02 6.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.71D-15 1.39D-09 XBig12= 7.75D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 6.71D-15 1.39D-09 XBig12= 5.79D-01 9.41D-02. 69 vectors produced by pass 3 Test12= 6.71D-15 1.39D-09 XBig12= 2.75D-04 1.48D-03. 52 vectors produced by pass 4 Test12= 6.71D-15 1.39D-09 XBig12= 5.38D-08 2.33D-05. 5 vectors produced by pass 5 Test12= 6.71D-15 1.39D-09 XBig12= 7.02D-12 3.17D-07. 3 vectors produced by pass 6 Test12= 6.71D-15 1.39D-09 XBig12= 1.51D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.258 -2.127 163.491 -12.465 2.333 92.536 207.215 5.523 330.221 -40.402 17.930 183.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT750.700S 2017-05-27T05:42:55.000+02:00 -18.74054 -14.03014 -10.01517 -9.96301 -9.93291 -9.93056 -9.92303 -9.91980 -9.91937 -9.91555 -9.91508 -9.90346 -0.95201 -0.83601 -0.79568 -0.76601 -0.71341 -0.69817 -0.68000 -0.63257 -0.58921 -0.55553 -0.53289 -0.50642 -0.48489 -0.46507 -0.43791 -0.43056 -0.41148 -0.40241 -0.39561 -0.38108 -0.36615 -0.36225 -0.34352 -0.33325 -0.31913 -0.31809 -0.31150 -0.27757 -0.24739 -0.23984 -0.23797 -0.23212 -0.21848 -0.20988 -0.07496 -0.05566 -0.04181 -0.03114 -0.00702 0.04270 0.04742 0.05423 0.06716 0.08179 0.09980 0.10449 0.12594 0.12736 0.13290 0.13496 0.15027 0.15370 0.16754 0.17054 0.17729 0.19719 0.21301 0.23207 0.24248 0.25530 0.25788 0.26298 0.27442 0.28283 0.29481 0.31746 0.33074 0.33346 0.34338 0.35128 0.36011 0.36290 0.37207 0.37418 0.38184 0.38762 0.40405 0.40582 0.41828 0.42436 0.43804 0.44044 0.44945 0.46251 0.47389 0.48181 0.50077 0.50770 0.52128 0.53141 0.54492 0.55009 0.56738 0.60312 0.60471 0.62136 0.64884 0.67506 0.69132 0.73644 0.75636 0.77150 0.81331 0.82358 0.86915 0.88937 0.90510 0.92671 0.93249 0.94644 0.98403 0.99093 1.02290 1.04729 1.08591 1.10166 1.13246 1.18512 1.19592 1.21539 1.22501 1.28466 1.31654 1.35413 1.47160 1.71082 7.29132 22.26652 22.41346 22.50037 22.56317 22.56820 22.64745 22.66870 22.67507 22.68869 22.77722 31.43771 41.56445 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 O N C C C C C C C C C C H H H H H H H H H H -0.038140 -0.284058 -0.618700 0.401309 0.159400 -0.687613 -0.380974 -0.382001 -0.227885 -0.241195 0.133455 0.086172 -0.569857 0.243169 0.286250 0.240455 0.250059 0.233269 0.233750 0.331056 0.332422 0.240308 0.259347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O N C C C C C C C C C C -0.038140 -0.284058 0.044778 0.401309 0.159400 -0.158194 -0.140519 -0.131942 0.005385 -0.007445 0.133455 0.086172 -0.070202 0.00000 8.99775058e-01 -2.71722412e-01 -9.62205848e-01 1.26257691e+02 -2.12684033e+00 1.63490658e+02 -1.24653436e+01 2.33314482e+00 9.25362819e+01 -7.2745 -5.6262 0.0006 0.0007 0.0009 5.5287 26.1041 52.3588 68.2086 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 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