Gaussian 09 GINC-KIMIK2070 CBGUSER 000234378 EM64L-G09RevD.01 15-Dec-2017 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 256.03119999999984 0 1 AuxInfo=1/0/N:14,13,12,11,9,8,10,6,5,4,15,7,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:24BrOO1C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s6s8;s5;s4;s6;s11;s12s13;s2s3s10;s8;s10;s10;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20032.inp" -scrdir="/scratch/" chk=000234378.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 10 10 10 11 11 12 12 13 13 14 7 15 24 15 6 7 11 7 8 10 9 12 9 16 19 15 17 18 13 20 14 21 14 22 23 1.9137 1.3787 0.9941 1.205 1.4226 1.4308 1.4313 1.3796 1.4298 1.5013 1.4308 1.4308 1.37 1.0899 1.0908 1.5047 1.1204 1.1143 1.3729 1.0915 1.3719 1.0894 1.4246 1.0899 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 15 6 6 7 7 7 8 4 4 9 1 1 4 5 5 9 6 6 8 5 5 5 15 15 17 4 4 13 6 6 14 11 11 14 12 12 13 2 2 3 2 4 4 4 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 24 7 11 11 8 10 10 9 12 12 4 5 5 9 16 16 8 19 19 15 17 18 17 18 18 13 20 20 14 21 21 14 22 22 13 23 23 3 10 10 112.7798 117.8873 118.5988 123.5139 119.2108 122.1978 118.5864 119.6166 119.5282 120.8551 119.5472 118.4668 121.9844 120.5229 118.772 120.7029 120.776 118.587 120.6365 111.9496 110.0568 111.5853 110.0493 108.167 104.7779 120.6233 119.5613 119.8153 120.4819 118.6136 120.9044 120.6556 120.6398 118.7046 120.1122 121.0193 118.8685 120.0344 109.0491 130.8647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 24 24 7 7 11 11 6 6 11 11 6 6 7 7 8 8 10 10 7 7 10 10 7 7 7 8 8 8 4 4 12 12 4 4 9 9 5 5 16 16 5 5 17 17 18 18 4 4 20 20 6 6 21 21 11 11 22 22 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 6 6 6 6 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 3 10 9 12 9 12 1 5 1 5 13 20 13 20 1 4 1 4 9 16 9 16 15 17 18 15 17 18 8 19 8 19 14 21 14 21 6 19 6 19 2 3 2 3 2 3 14 22 14 22 13 23 13 23 12 23 12 23 -2.4197 179.9224 0.2736 -179.8852 -179.7553 0.0859 -179.4423 0.0911 0.5881 -179.8785 -0.0815 179.822 179.8879 -0.2086 179.0975 -0.4408 -1.7306 178.7311 0.4296 -179.0373 -178.7724 1.7607 63.8227 -58.9031 -174.7815 -117.0004 120.2738 4.3954 -0.2861 179.4696 179.8749 -0.3695 -0.0366 -179.9475 179.8026 -0.1083 -0.0678 -179.8184 179.3888 -0.3619 -133.1123 49.5692 -10.3822 172.2993 103.542 -73.7765 0.0263 179.9538 -179.8768 0.0506 -0.0197 -179.9477 179.8891 -0.0389 0.0252 179.9548 -179.9036 0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 5778 NPrTT= 29488 LenC2= 5356 LenP2D= 18509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 3.51D-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 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00383 0.01505 0.01698 0.01718 0.01721 0.01907 0.01932 0.01950 0.01993 0.02019 0.02072 0.02103 0.02112 0.02171 0.02206 0.02273 0.02535 0.04337 0.05118 0.06299 0.10232 0.13782 0.15185 0.15994 0.15999 0.16000 0.16005 0.16021 0.16073 0.17275 0.20423 0.22004 0.22398 0.22699 0.23702 0.24437 0.24727 0.24988 0.25195 0.26193 0.30889 0.31565 0.32091 0.32528 0.33495 0.34664 0.34737 0.34827 0.34841 0.34884 0.34975 0.36854 0.38902 0.39457 0.39921 0.40765 0.41374 0.43816 0.48247 0.48554 0.48624 0.49739 0.51386 0.57527 0.95496 RFO step: Lambda=-7.87614032D-08. 1 2 3 0.00173021 0.00000176 0.00000000 0.00000099 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.73395 2.65512 1.88168 2.35486 2.74740 2.71857 2.71001 2.64740 2.71290 2.86217 2.70463 2.70967 2.62875 2.07099 2.07059 2.88664 2.08565 2.09102 2.63903 2.06705 2.63606 2.07186 2.70241 2.06978 2.06968 1.90380 2.04829 2.06535 2.16955 2.05471 2.15347 2.07499 2.08458 2.08098 2.11762 2.07035 2.06371 2.14911 2.12377 2.06148 2.09793 2.10591 2.07689 2.10039 1.98164 1.95860 1.92398 1.87451 1.86187 1.85638 2.11139 2.07810 2.09369 2.11240 2.06770 2.10308 2.10601 2.08976 2.08741 2.09024 2.10172 2.09123 2.13481 1.91381 2.23423 -0.00523 -3.12117 0.00243 -3.13983 -3.13896 0.00197 -3.13494 0.00069 0.00643 -3.14112 -0.00184 3.13704 3.13997 -0.00433 3.13267 -0.00298 -0.00174 -3.13739 0.00221 -3.13372 3.13696 0.00102 1.40741 -0.72238 -2.78804 -1.72692 2.42648 0.36081 -0.00320 3.13833 3.13907 -0.00259 -0.00101 -3.14137 3.13991 -0.00046 0.00085 -3.14068 3.13667 -0.00486 -2.93059 0.23852 -0.75475 2.41436 1.22983 -1.88424 0.00071 3.14036 -3.13815 0.00150 -0.00015 -3.14016 3.14019 0.00018 0.00032 3.14034 -3.13934 0.00068 0.00000 -0.00014 -0.00001 -0.00008 0.00002 -0.00007 -0.00001 0.00004 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00025 -0.00001 -0.00010 -0.00001 -0.00014 -0.00002 0.00006 -0.00011 0.00009 -0.00008 -0.00003 -0.00004 -0.00003 -0.00001 -0.00016 0.00005 0.00000 -0.00007 -0.00001 -0.00007 -0.00003 -0.00006 -0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00004 -0.00003 -0.00005 0.00008 -0.00003 -0.00003 0.00006 -0.00011 0.00004 0.00007 -0.00005 0.00008 -0.00003 0.00008 -0.00004 -0.00004 -0.00031 -0.00008 0.00012 0.00022 0.00011 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00008 -0.00008 -0.00003 -0.00001 0.00003 0.00004 -0.00008 0.00004 -0.00011 0.00016 -0.00004 -0.00015 -0.00039 -0.00006 -0.00001 -0.00005 0.00000 -0.00009 -0.00012 -0.00010 -0.00013 -0.00001 0.00003 -0.00001 0.00004 0.00020 0.00023 0.00023 0.00027 -0.00017 -0.00011 -0.00020 -0.00014 -0.00216 -0.00216 -0.00214 -0.00213 -0.00212 -0.00210 0.00012 0.00008 0.00007 0.00003 0.00002 -0.00002 0.00007 0.00003 0.00000 0.00004 -0.00007 -0.00003 0.00122 0.00096 0.00107 0.00081 0.00118 0.00092 0.00002 0.00000 -0.00003 -0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00012 -0.00001 0.00002 0.00010 -0.00007 -0.00001 0.00004 -0.00004 -0.00007 -0.00004 0.00000 0.00007 0.00000 0.00001 0.00010 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00020 -0.00001 -0.00001 0.00001 0.00002 -0.00016 0.00014 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 -0.00002 0.00002 0.00000 0.00018 -0.00010 0.00000 -0.00002 -0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00008 0.00001 -0.00009 0.00014 0.00023 -0.00005 -0.00007 0.00003 0.00001 -0.00007 -0.00003 -0.00016 -0.00012 -0.00001 -0.00007 0.00008 0.00002 0.00011 0.00007 0.00015 0.00011 -0.00002 -0.00009 -0.00006 -0.00013 -0.00063 -0.00066 -0.00055 -0.00059 -0.00062 -0.00051 0.00010 0.00005 0.00012 0.00007 0.00000 0.00005 -0.00002 0.00003 -0.00006 -0.00001 0.00001 0.00006 -0.00008 0.00001 -0.00010 -0.00001 -0.00016 -0.00007 -0.00001 0.00002 0.00005 0.00008 -0.00001 0.00004 -0.00007 -0.00002 0.00002 -0.00003 -0.00001 -0.00005 0.00000 -0.00036 -0.00001 -0.00008 0.00009 -0.00021 -0.00003 0.00010 -0.00014 0.00002 -0.00012 -0.00003 0.00003 -0.00003 0.00000 -0.00006 0.00008 0.00000 -0.00007 0.00000 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 0.00023 -0.00005 0.00000 0.00005 -0.00001 -0.00022 0.00022 -0.00001 -0.00005 0.00006 -0.00010 0.00004 0.00006 -0.00005 0.00013 -0.00007 0.00006 -0.00002 -0.00004 -0.00013 -0.00018 0.00012 0.00020 0.00008 -0.00007 0.00002 -0.00004 0.00001 0.00001 0.00008 -0.00009 -0.00002 -0.00001 0.00003 0.00004 -0.00009 0.00005 -0.00004 0.00017 -0.00013 0.00000 -0.00016 -0.00011 -0.00008 -0.00002 0.00001 -0.00016 -0.00015 -0.00026 -0.00025 -0.00002 -0.00004 0.00007 0.00006 0.00031 0.00030 0.00038 0.00037 -0.00019 -0.00020 -0.00026 -0.00027 -0.00279 -0.00281 -0.00269 -0.00272 -0.00274 -0.00261 0.00021 0.00013 0.00018 0.00010 0.00002 0.00003 0.00005 0.00006 -0.00006 0.00002 -0.00006 0.00003 0.00115 0.00097 0.00097 0.00079 0.00102 0.00084 0.00001 0.00002 0.00002 0.00003 -0.00003 0.00002 -0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00004 3.73395 2.65476 1.88167 2.35478 2.74749 2.71836 2.70998 2.64750 2.71276 2.86219 2.70451 2.70965 2.62878 2.07096 2.07059 2.88658 2.08573 2.09101 2.63896 2.06705 2.63601 2.07184 2.70238 2.06976 2.06967 1.90403 2.04824 2.06535 2.16960 2.05470 2.15325 2.07521 2.08457 2.08093 2.11768 2.07025 2.06375 2.14918 2.12371 2.06161 2.09785 2.10597 2.07687 2.10034 1.98151 1.95841 1.92410 1.87471 1.86195 1.85631 2.11141 2.07806 2.09371 2.11241 2.06779 2.10299 2.10599 2.08974 2.08745 2.09027 2.10163 2.09128 2.13478 1.91398 2.23410 -0.00523 -3.12133 0.00232 -3.13991 -3.13898 0.00198 -3.13510 0.00054 0.00618 -3.14137 -0.00187 3.13701 3.14004 -0.00427 3.13298 -0.00268 -0.00136 -3.13702 0.00203 -3.13392 3.13670 0.00075 1.40462 -0.72519 -2.79073 -1.72964 2.42374 0.35820 -0.00299 3.13846 3.13925 -0.00249 -0.00099 -3.14134 3.13996 -0.00039 0.00079 -3.14066 3.13661 -0.00483 -2.92944 0.23950 -0.75378 2.41516 1.23085 -1.88339 0.00072 3.14038 -3.13813 0.00153 -0.00018 -3.14014 3.14015 0.00018 0.00033 3.14030 -3.13933 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000020 0.008690 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.189852e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 10 10 10 11 11 12 12 13 13 14 7 15 24 15 6 7 11 7 8 10 9 12 9 16 19 15 17 18 13 20 14 21 14 22 23 1.9759 1.405 0.9957 1.2461 1.4539 1.4386 1.4341 1.4009 1.4356 1.5146 1.4312 1.4339 1.3911 1.0959 1.0957 1.5275 1.1037 1.1065 1.3965 1.0938 1.3949 1.0964 1.4301 1.0953 1.0952 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 15 6 6 7 7 7 8 4 4 9 1 1 4 5 5 9 6 6 8 5 5 5 15 15 17 4 4 13 6 6 14 11 11 14 12 12 13 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 24 24 7 7 11 11 6 6 11 11 6 6 7 7 8 8 10 10 7 7 10 10 7 7 7 8 8 8 4 4 12 12 4 4 9 9 5 5 16 16 5 5 17 17 18 18 4 4 20 20 6 6 21 21 11 11 22 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 15 15 6 6 6 6 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 3 10 9 12 9 12 1 5 1 5 13 20 13 20 1 4 1 4 9 16 9 16 15 17 18 15 17 18 8 19 8 19 14 21 14 21 6 19 6 19 2 3 2 3 2 3 14 22 14 22 13 23 13 23 12 23 12 -0.2996 -178.8297 0.139 -179.8989 -179.8491 0.113 -179.6187 0.0395 0.3686 -179.9732 -0.1056 179.7394 179.9072 -0.2478 179.4885 -0.1709 -0.0999 -179.7593 0.1269 -179.5491 179.7344 0.0584 80.6387 -41.3891 -159.7431 -98.9452 139.027 20.673 -0.1835 179.8131 179.8552 -0.1482 -0.0578 -179.9875 179.9036 -0.0261 0.0487 -179.9478 179.718 -0.2785 -167.9103 13.6665 -43.2441 138.3327 70.4644 -107.9589 0.0408 179.9295 -179.8028 0.0859 -0.0086 -179.9179 179.9196 0.0103 0.0181 179.928 -179.8707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.03119999999984 AuxInfo=1/0/N:14,13,12,11,9,8,10,6,5,4,15,7,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:24BrOO1C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s6s8;s5;s4;s6;s11;s12s13;s2s3s10;s8;s10;s10;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.264842 0.000000 3.746167 2.239599 0.000000 2.900011 5.318021 4.724695 0.000000 2.842925 3.528094 3.044759 2.458013 0.000000 4.216626 6.174166 5.275848 1.422553 2.828327 0.000000 1.913669 3.915197 3.587562 1.430848 1.379599 2.444399 0.000000 4.186049 4.742529 3.862162 2.835492 1.429776 2.435228 2.423391 0.000000 4.712333 5.909094 4.889079 2.466304 2.431259 1.430814 2.798992 1.370045 0.000000 3.119343 2.349288 2.467544 3.846899 1.501325 4.328904 2.522806 2.520401 3.785483 0.000000 3.199793 6.149676 5.700042 1.431313 3.781521 2.453892 2.521416 4.266088 3.765075 5.044087 0.000000 5.363034 7.562973 6.582830 2.465185 4.259123 1.430800 3.757845 3.741381 2.488838 5.759612 2.812881 0.000000 4.568110 7.491939 6.877873 2.436264 4.894106 2.812397 3.764043 5.078324 4.243187 6.261832 1.372878 2.423344 0.000000 5.502790 8.123717 7.269431 2.828360 5.092682 2.433239 4.258100 4.868213 3.740787 6.570506 2.430795 1.371880 1.424612 0.000000 3.136517 1.378694 1.204982 4.452414 2.491386 5.110980 3.115598 3.558934 4.722839 1.504720 5.468516 6.503501 6.736278 7.190329 0.000000 5.017699 4.931848 4.019681 3.925205 2.175389 3.429565 3.401142 1.089918 2.142381 2.697492 5.355925 4.628794 6.144182 5.841020 3.744190 0.000000 2.998903 2.361717 3.317586 4.190446 2.159372 4.830328 2.840638 3.258720 4.433064 1.120359 5.245423 6.233856 6.508783 6.939502 2.162241 3.481211 0.000000 4.230622 2.960601 2.895628 4.630360 2.174051 4.828885 3.442237 2.606100 3.973876 1.114289 5.932285 6.230833 7.065759 7.198248 2.133393 2.311480 1.770229 0.000000 5.803094 6.845172 5.698681 3.445141 3.426837 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AuxInfo=1/0/N:14,13,12,11,9,8,10,6,5,4,15,7,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:24BrOO1C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s6s8;s5;s4;s6;s11;s12s13;s2s3s10;s8;s10;s10;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.303946 0.000000 3.947175 2.323559 0.000000 2.949105 5.883060 4.618698 0.000000 2.913186 3.749402 2.941392 2.497105 0.000000 4.298509 6.521001 5.084024 1.453860 2.874932 0.000000 1.975921 4.502807 3.550220 1.438605 1.400944 2.470955 0.000000 4.253458 4.709155 3.642401 2.855981 1.435606 2.452349 2.427964 0.000000 4.794388 5.998728 4.649650 2.491477 2.468562 1.431227 2.818564 1.391074 0.000000 3.204905 2.398159 2.496143 3.901591 1.514595 4.388495 2.567447 2.540833 3.833725 0.000000 3.240408 6.895812 5.643760 1.434076 3.825564 2.479813 2.540022 4.289150 3.787800 5.107428 0.000000 5.437679 7.930788 6.372783 2.491148 4.308794 1.433898 3.784329 3.767406 2.497742 5.822364 2.834771 0.000000 4.630764 8.206840 6.795097 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5.731532 2.185682 4.181918 3.471367 2.786005 4.938407 4.671381 5.240915 1.093835 3.928571 2.161578 3.447151 5.763456 6.017568 5.193869 6.186454 5.620983 0.000000 6.418662 8.544097 6.942612 3.477702 4.931357 2.181048 4.649955 4.098913 2.713126 6.412991 3.931115 1.096379 3.444018 2.168006 7.185582 4.802124 7.030082 6.702230 2.474758 5.024928 0.000000 5.193100 9.017435 7.639846 3.453376 5.937043 3.939294 4.695917 6.190644 5.370487 7.262488 2.160362 3.431332 1.095281 2.189068 7.847232 7.268424 7.386657 8.071881 5.983781 2.486005 4.344758 0.000000 6.631249 9.750431 8.140155 3.959062 6.231812 3.457102 5.396118 5.889982 4.661390 7.732692 3.442134 2.166221 2.191398 1.095229 8.427636 6.814956 8.124863 8.289858 4.814505 4.343318 2.505903 2.515669 0.000000 4.876150 0.995744 2.399312 6.494077 4.493797 7.136293 5.168797 5.400227 6.638375 3.270885 7.446552 8.510783 8.738512 9.220950 1.969840 5.319725 3.450661 3.585553 7.420328 7.301780 9.119353 9.516276 10.284683 0.000000 0.7686258 0.3297714 0.2490438 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= 166 166 166 167 167 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5778 NPrTT= 29488 LenC2= 5326 LenP2D= 18354. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 3.76D-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= 167 167 167 167 167 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -625.449122431360 -625.451729227997 -0.002606796637 -625.626658571793 -0.174929343796 -625.012638471803 0.614020099990 -625.651849476236 -0.639211004433 -625.718296139221 -0.066446662985 -625.719091979475 -0.000795840254 -625.719159032348 -0.000067052873 -625.719183806110 -0.000024773762 -625.719186778075 -0.000002971965 -625.719186808139 -0.000000030064 -625.719186843366 -0.000000035227 -625.719186844996 -0.000000001630 -625.719186845345 -0.000000000349 -625.719186845362 -0.000000000017 -625.719186845361 0.000000000001 -625.719186845 16 6.145148604804e+02 -3.213426533162e+03 1.093379070129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 402653184 MDV= 299363081 LenX= 299363081 LenY= 299334079 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. -3.42123628e-01 -3.12065046e-01 -5.02166447e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003648318 0.019593938 -0.000470702 0.018441827 0.018884714 -0.016611128 -0.012861404 -0.028146442 0.063897412 0.003059989 0.015562431 0.001152697 0.008648792 -0.016748676 -0.004492442 -0.004683114 -0.017025724 -0.000947186 -0.012760772 -0.002298395 0.002141657 0.010034874 0.002501046 -0.001223875 -0.016962585 -0.003473291 0.002483931 0.003168269 -0.003875483 -0.019892890 0.014417071 0.005176895 -0.001769838 0.009051843 -0.011208519 -0.002594454 -0.016121026 0.000257477 0.002562555 -0.012965308 0.010264370 0.003170890 0.015804874 0.020196110 -0.045340192 0.002586231 -0.002190049 -0.000747513 0.000759553 -0.002300650 0.011088952 -0.004338146 0.002588338 0.004567567 -0.001497535 -0.003113231 -0.000125207 0.001501435 0.000984508 -0.000131604 -0.001521231 -0.004210673 -0.000209718 -0.001355140 0.003578301 0.000586025 -0.004037063 -0.001454017 0.000506106 -0.002019754 -0.003542979 0.002398956 0.063897412 0.013098839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -625.731745653287 -625.732035429982 -0.000289776696 -625.732037217825 -0.000001787843 -625.732036893186 0.000000324639 -625.732037991048 -0.000001097862 -625.732038013852 -0.000000022804 -625.732038014470 -0.000000000618 -625.732038014981 -0.000000000511 -625.732038014999 -0.000000000018 -625.732038014995 0.000000000004 -625.732038015 10 6.138122005128e+02 -3.183523308773e+03 1.078834231262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 402653184 MDV= 299363081 LenX= 299363081 LenY= 299334079 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 -18.814854 -18.772678 -10.045499 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0.469873 0.480591 0.496337 0.515484 0.518738 0.534784 0.563515 0.572102 0.584185 0.610637 0.619428 0.628982 0.646594 0.660803 0.680714 0.703150 0.729049 0.738056 0.768119 0.800481 0.820866 0.842914 0.845301 0.856565 0.901677 0.918128 0.926532 0.958574 0.962989 0.985042 0.992190 1.021627 1.034431 1.096708 1.117822 1.123521 1.158551 1.170791 1.201950 1.222553 1.293288 1.361096 1.413325 1.457218 1.565088 1.677129 8.306068 22.252414 22.400392 22.463948 22.558664 22.567706 22.581057 22.639063 22.669785 22.676817 22.726551 22.757702 22.788669 41.445750 41.522593 29.116240 29.116951 15.958278 15.955522 15.955229 15.953612 15.954500 15.953628 15.954388 15.953907 15.954396 15.955377 15.955752 15.954226 2.513435 2.858765 1.394920 1.344224 1.058598 1.517927 1.458333 1.652843 1.612789 1.655303 1.539969 1.607107 1.481603 1.167226 1.301114 1.581283 1.382347 1.237610 2.179847 1.249750 1.414165 1.479060 1.190525 1.367663 1.082094 1.448554 2.119418 1.421490 1.518262 1.062431 1.341275 1.070314 2.272042 0.802690 0.984053 2.290071 1.349600 1.205396 1.409725 1.923900 1.629613 1.648383 1.447695 1.190294 1.519975 0.496835 0.356477 0.658576 1.268190 1.277329 1.136676 1.814292 1.287372 1.181522 1.323675 1.919365 1.442785 1.580727 1.514661 1.327073 1.442326 1.250148 1.104146 1.209278 1.129308 1.204222 1.226721 1.556395 1.294635 1.480858 1.446523 1.604638 1.542114 1.735692 1.460553 2.077167 1.682604 1.703261 1.622207 1.981156 1.583812 1.536833 1.762268 1.673631 1.940763 2.018220 1.621762 1.702517 2.197040 1.819745 1.796258 2.196500 1.878300 1.787211 1.444218 2.686932 1.991880 1.809224 2.014038 2.369382 1.690054 2.299968 2.198249 2.328094 2.434671 3.108242 2.599954 2.755261 2.685609 2.391213 2.559188 2.354892 2.249694 2.229071 2.546978 2.676822 2.310428 2.772858 2.741731 2.886099 2.984024 2.974140 2.960134 2.871092 2.828554 2.973912 2.799853 2.813026 2.819229 2.732638 2.819391 2.815999 2.943090 2.830742 2.728448 2.762279 2.863482 2.878721 4.849758 5.189276 3.596748 57.409016 57.400146 57.403876 57.401749 57.400616 57.413258 57.393691 57.397693 57.402538 57.395239 57.389161 57.375386 105.854663 105.842758 6.138122005128D+02 PT1906.800S 2017-12-15T11:58:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O C C C C C C C C C C C C H H H H H H H H H 0.033330 -0.407219 -0.178750 0.459587 0.653345 0.393604 -0.633763 -0.454934 -0.445072 -0.680333 -0.371156 -0.420683 -0.252289 -0.245252 0.184271 0.243275 0.283090 0.252926 0.243256 0.248224 0.246960 0.236099 0.234966 0.376519 0.00000 -9.93571 -9.93243 -9.93097 -9.92123 -9.91818 -9.91672 -9.91638 -9.91612 -9.91428 -1.02136 -0.94231 -0.81704 -0.77497 -0.75159 -0.72229 -0.69905 -0.67300 -0.65300 -0.58533 -0.57198 -0.54516 -0.53760 -0.47728 -0.46556 -0.45335 -0.44841 -0.42681 -0.41366 -0.40168 -0.40104 -0.38735 -0.37893 -0.36718 -0.36371 -0.34894 -0.34332 -0.33305 -0.31498 -0.30550 -0.30325 -0.28710 -0.28042 -0.25840 -0.24704 -0.23966 -0.23203 -0.20283 -0.08326 -0.05901 -0.05258 -0.05016 -0.01910 0.02524 0.03343 0.04588 0.05424 0.06261 0.09795 0.10273 0.10735 0.11728 0.12514 0.13138 0.14310 0.14789 0.15748 0.16898 0.17258 0.18232 0.20035 0.21045 0.21671 0.21909 0.23921 0.24664 0.25388 0.25612 0.26560 0.29495 0.30026 0.31078 0.31994 0.32302 0.33078 0.34089 0.34841 0.35500 0.35884 0.36516 0.36734 0.37068 0.37705 0.38604 0.39233 0.40090 0.40729 0.41775 0.42718 0.43549 0.44540 0.45226 0.46138 0.46260 0.46987 0.48059 0.49634 0.51548 0.51874 0.53478 0.56351 0.57210 0.58419 0.61064 0.61943 0.62898 0.64659 0.66080 0.68071 0.70315 0.72905 0.73806 0.76812 0.80048 0.82087 0.84291 0.84530 0.85657 0.90168 0.91813 0.92653 0.95857 0.96299 0.98504 0.99219 1.02163 1.03443 1.09671 1.11782 1.12352 1.15855 1.17079 1.20195 1.22255 1.29329 1.36110 1.41332 1.45722 1.56509 1.67713 8.30607 22.25241 22.40039 22.46395 22.55866 22.56771 22.58106 22.63906 22.66978 22.67682 22.72655 22.75770 22.78867 41.44575 41.52259 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 -18.81485 -18.77268 -10.04550 -9.96817 -9.93939 -9.93571 -9.93243 -9.93097 -9.92123 -9.91818 -9.91672 -9.91638 -9.91612 -9.91428 -1.02136 -0.94231 -0.81704 -0.77497 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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 24 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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|24 H 1S|2S 1.21402 0.78865 1.31448 0.99663 1.35175 0.49066 0.23523 0.55335 0.02059 0.01574 0.02162 1.13238 0.85937 0.95476 0.89207 1.03251 1.24172 1.16740 0.26084 0.48858 0.38406 1.13255 0.85913 0.97939 0.85112 1.25764 1.03654 1.07816 0.42931 0.37122 0.21554 1.17434 0.81381 0.75401 0.43605 0.89986 0.91830 0.79248 -0.17378 -0.25957 0.18657 1.17436 0.81399 0.75436 0.36773 0.89165 0.90733 0.79119 -0.13062 -0.34200 0.15589 1.17436 0.81382 0.75603 0.45873 0.92116 0.90463 0.77778 -0.09749 -0.31145 0.19681 1.17451 0.81372 0.73519 0.82542 0.91649 0.76637 0.83624 0.18922 0.04296 0.29171 1.17439 0.81402 0.75256 0.55320 0.93190 0.90934 0.77164 0.14386 0.11418 0.24901 1.17437 0.81399 0.75245 0.55359 0.92111 0.93304 0.76392 0.15576 0.14209 0.24175 1.17419 0.81411 0.72127 0.73499 0.86942 0.95736 0.88421 0.09331 0.28942 0.15568 1.17437 0.81399 0.75398 0.54546 0.91535 0.93932 0.76022 0.08744 0.15009 0.23614 1.17438 0.81400 0.75340 0.55205 0.90641 0.94346 0.76311 0.07873 0.19211 0.24251 1.17442 0.81413 0.75607 0.53073 0.92452 0.92421 0.75512 0.05850 0.06965 0.23903 1.17441 0.81414 0.75478 0.53667 0.93717 0.91148 0.75675 0.14775 -0.02932 0.23954 1.17472 0.81399 0.81098 0.23300 0.79413 0.71421 0.90104 0.07974 0.17137 0.09358 0.51544 0.24789 0.50218 0.20709 0.50628 0.22701 0.51496 0.24383 0.51199 0.23814 0.51543 0.24125 0.51556 0.25150 0.51558 0.25234 0.47270 0.14852 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O C C C C C C C C C C C C H H H H H H H H H -0.002717 -0.413706 -0.210603 0.457940 0.616109 0.405621 -0.591829 -0.414097 -0.452055 -0.693947 -0.376365 -0.420154 -0.246365 -0.243376 0.213237 0.236667 0.290721 0.266711 0.241218 0.249874 0.243315 0.232946 0.232072 0.378781 0.00000 -1.96098140e-01 -5.76660944e-01 -4.26700072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4984 -1.4657 -1.0846 1.8903 -77.3495 -87.5239 -103.3837 -0.2316 -2.4437 3.0232 12.0695 1.8951 -13.9647 -0.2316 -2.4437 3.0232 -11.5885 -76.1711 5.1971 -18.1239 -15.5607 37.0424 -4.3518 -20.0544 5.1381 8.5847 -3040.9417 -1127.1651 -323.0860 -39.2580 161.2841 -77.4027 22.6064 5.9129 14.3989 -743.1521 -690.9506 -269.3871 50.1070 -0.3721 -20.8502 0 -625.732038 7.814E-9 3.334E-5 8.9734149,1.4089794,-10.3823943,-0.1722236,-1.8168103,2.2477043 C01 [X(C12H9Br1O2)] -0.1960981 -0.5766609 -0.4267001 @ -0.000010821 0.000005094 0.000000818 -0.000136025 -0.000041023 0.000066738 0.000018761 0.000020833 -0.000075416 0.000062071 0.000070465 -0.000011924 0.000014850 -0.000094276 -0.000007935 0.000007179 -0.000064357 0.000002830 -0.000066381 0.000004521 0.000011786 0.000034683 0.000040784 -0.000006590 -0.000028815 0.000036563 0.000003703 -0.000016496 -0.000000803 0.000045016 -0.000025875 -0.000019982 0.000007391 -0.000000497 0.000016340 0.000005084 0.000017080 0.000002345 -0.000000872 0.000016359 0.000000237 -0.000004262 0.000097728 0.000011920 0.000013153 -0.000015174 -0.000002692 0.000001465 -0.000007097 -0.000000465 -0.000032348 0.000016470 0.000003269 -0.000005914 0.000000911 0.000001313 0.000004461 0.000004939 0.000000956 -0.000002615 -0.000007436 0.000009007 0.000007223 0.000006212 -0.000001127 -0.000003176 0.000006456 -0.000003421 0.000002663 0.000010918 0.000004501 -0.000021277 256.03119999999984 AuxInfo=1/0/N:14,13,12,11,9,8,10,6,5,4,15,7,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:24BrOO1C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s6s8;s5;s4;s6;s11;s12s13;s2s3s10;s8;s10;s10;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000234378 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H9BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.03119999999984 0 1 AuxInfo=1/0/N:14,13,12,11,9,8,10,6,5,4,15,7,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:24BrOO1C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s6s8;s5;s4;s6;s11;s12s13;s2s3s10;s8;s10;s10;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20646.inp" -scrdir="/scratch/" chk=000234378-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000121 0.000045 0.073956 0.015634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.266351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.1448006610 169 391 169 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.03119999999984 AuxInfo=1/0/N:14,13,12,11,9,8,10,6,5,4,15,7,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:24BrOO1C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s6s8;s5;s4;s6;s11;s12s13;s2s3s10;s8;s10;s10;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.303946 0.000000 3.947175 2.323559 0.000000 2.949105 5.883060 4.618698 0.000000 2.913186 3.749402 2.941392 2.497105 0.000000 4.298510 6.521001 5.084024 1.453860 2.874932 0.000000 1.975921 4.502807 3.550220 1.438605 1.400944 2.470955 0.000000 4.253458 4.709156 3.642402 2.855982 1.435607 2.452349 2.427964 0.000000 4.794388 5.998728 4.649651 2.491478 2.468562 1.431226 2.818564 1.391073 0.000000 3.204905 2.398159 2.496143 3.901592 1.514595 4.388495 2.567448 2.540834 3.833725 0.000000 3.240409 6.895812 5.643760 1.434076 3.825564 2.479813 2.540022 4.289150 3.787800 5.107429 0.000000 5.437679 7.930788 6.372783 2.491148 4.308794 1.433898 3.784329 3.767406 2.497742 5.822364 2.834771 0.000000 4.630764 8.206841 6.795097 2.463371 4.960100 2.844036 3.804550 5.119745 4.275217 6.346299 1.396514 2.443640 0.000000 5.578257 8.671072 7.118401 2.863922 5.162434 2.462560 4.300898 4.914875 3.773560 6.655517 2.456103 1.394945 1.430053 0.000000 3.593652 1.405030 1.246136 4.642805 2.544684 5.193541 3.343779 3.468557 4.688512 1.527542 5.733643 6.586217 6.985406 7.360565 0.000000 5.091281 4.643248 3.791704 3.951785 2.178254 3.447576 3.413113 1.095922 2.161008 2.707711 5.385055 4.655953 6.190083 5.890499 3.546275 0.000000 2.856376 2.501884 3.241711 4.215702 2.185490 4.934976 2.815007 3.384733 4.579279 1.103680 5.244357 6.346380 6.557015 7.036801 2.135392 3.640534 0.000000 4.265457 2.703295 3.091018 4.644097 2.162812 4.857435 3.441566 2.632208 4.013219 1.106519 5.945933 6.263484 7.102326 7.244646 2.127888 2.358514 1.769344 0.000000 5.890059 6.807736 5.420737 3.480569 3.461146 2.183895 3.914267 2.162329 1.095709 4.703006 4.660965 2.721061 4.906368 4.111084 5.517455 2.495918 5.505765 4.693386 0.000000 2.736846 6.785962 5.731533 2.185682 4.181918 3.471367 2.786005 4.938407 4.671381 5.240915 1.093836 3.928572 2.161579 3.447151 5.763456 6.017568 5.193869 6.186454 5.620984 0.000000 6.418661 8.544097 6.942613 3.477702 4.931357 2.181048 4.649955 4.098913 2.713126 6.412991 3.931114 1.096379 3.444017 2.168006 7.185582 4.802124 7.030081 6.702230 2.474758 5.024928 0.000000 5.193100 9.017435 7.639846 3.453376 5.937043 3.939294 4.695917 6.190644 5.370488 7.262488 2.160362 3.431332 1.095281 2.189069 7.847231 7.268424 7.386656 8.071881 5.983782 2.486005 4.344758 0.000000 6.631248 9.750431 8.140155 3.959062 6.231812 3.457102 5.396117 5.889981 4.661390 7.732691 3.442133 2.166221 2.191397 1.095228 8.427636 6.814955 8.124862 8.289858 4.814504 4.343318 2.505903 2.515669 0.000000 4.876150 0.995744 2.399311 6.494077 4.493797 7.136293 5.168797 5.400227 6.638375 3.270885 7.446552 8.510782 8.738512 9.220950 1.969840 5.319725 3.450661 3.585553 7.420328 7.301780 9.119352 9.516275 10.284682 0.000000 C12H9BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.03119999999984 AuxInfo=1/0/N:14,13,12,11,9,8,10,6,5,4,15,7,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:24BrOO1C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s6s8;s5;s4;s6;s11;s12s13;s2s3s10;s8;s10;s10;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7686258 0.3297714 0.2490438 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= 5778 NPrTT= 29488 LenC2= 5326 LenP2D= 18354. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 3.76D-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= 166 167 167 167 167 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -625.469245558246 -625.429307462246 0.039938096000 -625.625391770571 -0.196084308325 -625.472762026525 0.152629744046 -625.708667828305 -0.235905801780 -625.730445088601 -0.021777260296 -625.731812025494 -0.001366936892 -625.732026058699 -0.000214033205 -625.732047505617 -0.000021446918 -625.732050112315 -0.000002606698 -625.732050227020 -0.000000114704 -625.732050271513 -0.000000044493 -625.732050272150 -0.000000000637 -625.732050272821 -0.000000000671 -625.732050272838 -0.000000000017 -625.732050272826 0.000000000012 -625.732050273 16 6.138120114119e+02 -3.183522960286e+03 1.078834097940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746795. IVT= 106585 IEndB= 106585 NGot= 402653184 MDV= 299362805 LenX= 299362805 LenY= 299333803 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652771 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105647571. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.11D-15 1.33D-09 XBig12= 5.07D+02 1.31D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.11D-15 1.33D-09 XBig12= 1.06D+02 2.18D+00. 72 vectors produced by pass 2 Test12= 8.11D-15 1.33D-09 XBig12= 7.15D-01 8.50D-02. 72 vectors produced by pass 3 Test12= 8.11D-15 1.33D-09 XBig12= 4.17D-04 2.08D-03. 59 vectors produced by pass 4 Test12= 8.11D-15 1.33D-09 XBig12= 1.03D-07 3.21D-05. 11 vectors produced by pass 5 Test12= 8.11D-15 1.33D-09 XBig12= 1.34D-11 3.59D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.33D-09 XBig12= 3.05D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.236 0.824 163.209 18.135 -10.154 78.172 409.668 -2.897 353.885 59.726 -26.820 139.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1132.700S 2017-12-15T12:03:44.000+01:00 -18.81486 -18.77268 -10.04550 -9.96817 -9.93939 -9.93571 -9.93243 -9.93098 -9.92123 -9.91818 -9.91673 -9.91639 -9.91612 -9.91429 -1.02136 -0.94231 -0.81704 -0.77497 -0.75158 -0.72229 -0.69904 -0.67300 -0.65300 -0.58533 -0.57198 -0.54516 -0.53760 -0.47729 -0.46557 -0.45335 -0.44842 -0.42681 -0.41366 -0.40168 -0.40104 -0.38735 -0.37892 -0.36718 -0.36371 -0.34894 -0.34332 -0.33305 -0.31498 -0.30550 -0.30325 -0.28710 -0.28042 -0.25838 -0.24704 -0.23966 -0.23202 -0.20283 -0.08326 -0.05901 -0.05258 -0.05015 -0.01910 0.02520 0.03342 0.04585 0.05413 0.06253 0.09795 0.10272 0.10733 0.11729 0.12514 0.13137 0.14311 0.14790 0.15748 0.16898 0.17258 0.18232 0.20034 0.21046 0.21672 0.21908 0.23921 0.24663 0.25388 0.25611 0.26559 0.29496 0.30026 0.31077 0.31994 0.32300 0.33077 0.34089 0.34840 0.35502 0.35883 0.36515 0.36734 0.37067 0.37705 0.38603 0.39234 0.40089 0.40725 0.41777 0.42721 0.43549 0.44539 0.45224 0.46137 0.46260 0.46988 0.48060 0.49633 0.51550 0.51875 0.53480 0.56348 0.57208 0.58420 0.61064 0.61942 0.62898 0.64660 0.66080 0.68072 0.70315 0.72903 0.73806 0.76811 0.80049 0.82084 0.84290 0.84533 0.85656 0.90171 0.91813 0.92653 0.95858 0.96301 0.98506 0.99221 1.02161 1.03444 1.09673 1.11782 1.12353 1.15854 1.17077 1.20190 1.22253 1.29332 1.36111 1.41335 1.45723 1.56507 1.67714 8.30607 22.25241 22.40039 22.46395 22.55866 22.56770 22.58105 22.63906 22.66978 22.67681 22.72655 22.75770 22.78867 41.44575 41.52259 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O C C C C C C C C C C C C H H H H H H H H H -0.002672 -0.413666 -0.210613 0.458044 0.616327 0.405417 -0.591921 -0.414194 -0.452019 -0.693975 -0.376431 -0.420083 -0.246358 -0.243352 0.213236 0.236676 0.290695 0.266685 0.241207 0.249898 0.243292 0.232957 0.232068 0.378781 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 O O C C C C C C C C C C C C -0.002672 -0.034885 -0.210613 0.458044 0.616327 0.405417 -0.591921 -0.177519 -0.210812 -0.136595 -0.126533 -0.176790 -0.013400 -0.011284 0.213236 0.00000 2.54044051e-01 5.19347973e-01 -4.67521808e-01 2.17235871e+02 8.23765909e-01 1.63208656e+02 1.81346374e+01 -1.01542949e+01 7.81723697e+01 -0.0005 -0.0002 0.0002 0.8611 3.4292 9.7189 26.4526 31.7589 48.3328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2410 31.7000 48.3006 94.1757 146.0112 176.4866 209.4323 236.6573 305.5595 311.0580 334.3421 413.4404 446.0695 479.0908 507.1713 517.9342 520.3105 538.3855 590.4736 638.0268 638.9989 667.1162 743.6218 765.5133 791.7337 796.7446 823.3679 865.1902 888.5038 891.9387 935.7348 960.4830 976.6583 982.2329 996.3365 1032.6957 1042.9718 1132.2429 1158.9941 1174.8821 1182.3069 1228.1178 1237.3537 1251.8645 1276.5777 1329.0720 1339.4284 1401.3131 1404.7781 1421.6173 1441.8739 1463.9544 1507.3175 1565.5683 1606.3128 1633.5504 1676.5004 3007.9179 3069.6932 3125.3239 3127.2488 3139.5576 3150.9270 3156.6378 3170.8478 3515.8656 7.0603 13.0172 6.9270 5.3776 5.6915 8.8707 4.1962 5.1939 5.3164 4.8814 5.1901 3.1860 2.8068 2.8141 3.3678 4.6783 5.6808 3.3311 4.2470 1.4519 5.6873 4.4079 2.5065 1.6681 3.2222 5.5127 1.6446 3.0524 1.7679 3.3718 3.2591 1.3638 1.4166 3.7505 1.3417 2.2460 2.5267 1.8278 1.4055 1.1180 1.1177 1.6262 1.9641 1.7189 1.9004 2.1925 1.9867 4.8839 3.6304 2.7797 1.1160 2.7434 3.5940 7.8292 6.0951 7.1175 8.5176 1.0627 1.0968 1.0868 1.0867 1.0893 1.0980 1.0947 1.0993 1.0641 0.0029 0.0077 0.0095 0.0281 0.0715 0.1628 0.1084 0.1714 0.2925 0.2783 0.3418 0.3209 0.3291 0.3806 0.5104 0.7394 0.9061 0.5689 0.8724 0.3482 1.3682 1.1558 0.8166 0.5759 1.1900 2.0618 0.6569 1.3462 0.8223 1.5805 1.6813 0.7413 0.7961 2.1319 0.7847 1.4113 1.6194 1.3806 1.1124 0.9093 0.9205 1.4451 1.7717 1.5871 1.8247 2.2818 2.1000 5.6505 4.2210 3.3099 1.3670 3.4641 4.8111 11.3060 9.2659 11.1904 14.1051 5.6647 6.0896 6.2544 6.2615 6.3262 6.4230 6.4265 6.5118 7.7496 0.3241 0.6848 0.8583 0.4270 0.3685 0.6756 4.1065 1.5109 1.7475 1.1853 2.9050 4.8727 9.9974 11.9710 6.4710 22.1149 15.3083 8.6269 12.8705 117.6281 13.6379 10.6034 10.7636 53.4199 8.4248 16.3078 52.7392 15.2925 4.2719 14.0540 9.4112 1.6498 4.6205 40.0181 0.0498 43.5308 310.6463 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