Gaussian 09 GINC-KIMIK2074 CBGUSER 000259285 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 327.9577999999998 0 1 AuxInfo=1/0/N:14,16,10,12,11,15,7,9,5,13,4,6,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s4;s5;s6;s2s9;s10;s11s13;s12s14;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16123.inp" -scrdir="/scratch/" chk=000259285.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 000259285 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 8 13 4 5 9 6 10 7 11 8 12 8 17 13 18 14 19 15 20 16 21 15 16 22 23 24 1.9171 1.9123 1.4586 1.4145 1.4216 1.4196 1.4201 1.4462 1.4211 1.4477 1.4194 1.3566 1.0926 1.3794 1.0935 1.3812 1.092 1.381 1.0908 1.382 1.0919 1.4121 1.4122 1.0897 1.0911 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 3 3 13 4 4 14 5 5 15 6 6 16 2 2 9 10 10 16 11 11 13 12 12 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 9 9 6 10 10 7 11 11 8 12 12 8 17 17 6 7 7 13 18 18 14 19 19 15 20 20 16 21 21 9 15 15 16 22 22 13 23 23 14 24 24 119.5091 121.7784 118.7125 119.97 121.1342 118.8958 119.639 120.015 120.346 118.0693 119.221 122.7097 120.2358 117.6995 122.0647 119.4834 117.9398 122.5768 119.8216 119.1939 120.9845 120.9527 119.091 119.9563 120.666 119.1566 120.1774 120.6948 120.0257 119.2795 119.522 118.5564 121.9216 120.0277 120.4961 119.4763 118.8632 120.8254 120.3114 120.2081 120.3696 119.4223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 2 2 9 9 10 10 22 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 10 6 10 7 11 7 11 13 18 13 18 8 12 8 12 14 19 14 19 8 17 8 17 15 20 15 20 1 7 1 7 16 21 16 21 1 6 1 6 2 15 2 15 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 24 0.0002 179.9989 -179.9968 0.0019 0.0025 -179.9989 179.9997 -0.0017 179.9979 -0.0023 0.0008 -179.9994 -0.003 179.9974 179.9983 -0.0013 -179.9984 0.0 0.0003 179.9986 -0.0024 179.9966 179.999 -0.002 0.0016 -179.998 -179.9998 0.0006 -179.9939 0.0032 0.0057 -179.9972 0.0021 -179.9991 -179.9975 0.0014 179.9966 -0.0005 -0.0024 -179.9995 -179.9985 0.0003 0.0017 -179.9995 0.0 179.9987 -179.9984 0.0003 -0.0004 -179.9991 179.9992 0.0005 -0.0018 179.9972 179.9993 -0.0017 179.9983 -0.003 -0.0005 179.9982 0.0008 -179.9982 -179.9979 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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= 6105 NPrTT= 30711 LenC2= 5809 LenP2D= 20083. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 1.99D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01554 0.01592 0.01676 0.01729 0.01738 0.01765 0.01969 0.01977 0.02002 0.02006 0.02018 0.02029 0.02077 0.02080 0.02120 0.02130 0.02150 0.02160 0.02215 0.02229 0.02252 0.12929 0.16000 0.16000 0.16000 0.16000 0.16001 0.16071 0.16204 0.17574 0.17915 0.21390 0.22004 0.22526 0.23529 0.23551 0.24522 0.24592 0.24997 0.25000 0.25124 0.26136 0.34307 0.34473 0.34594 0.34601 0.34703 0.34734 0.34839 0.34856 0.35411 0.36215 0.38217 0.39591 0.39690 0.40159 0.40929 0.42219 0.43183 0.43330 0.45432 0.47145 0.47533 0.48587 0.49156 0.52170 RFO step: Lambda=-9.76801764D-07. 1 2 0.00076322 0.00000030 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.72132 3.71075 2.76991 2.72021 2.70034 2.73809 2.69956 2.72674 2.70033 2.74154 2.69917 2.60455 2.06753 2.64035 2.06339 2.64575 2.06691 2.64358 2.07050 2.64375 2.06696 2.68485 2.68789 2.06944 2.06583 2.06917 2.07944 2.14080 2.06294 2.09343 2.13156 2.05820 2.09427 2.09274 2.09618 2.05817 2.08355 2.14146 2.10094 2.07410 2.10814 2.09454 2.04852 2.14012 2.09794 2.10752 2.07772 2.12458 2.09046 2.06815 2.11668 2.07845 2.08806 2.11387 2.07331 2.09601 2.07969 2.07068 2.13282 2.09461 2.09380 2.09478 2.06325 2.11567 2.10427 2.09156 2.09544 2.09618 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00028 0.00019 -0.00007 0.00003 0.00006 0.00022 -0.00002 0.00015 -0.00008 0.00009 0.00005 0.00011 -0.00004 0.00012 0.00001 0.00001 0.00003 0.00015 -0.00001 0.00006 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00007 -0.00009 0.00003 0.00006 -0.00014 0.00008 -0.00009 -0.00004 0.00013 -0.00009 -0.00013 0.00023 0.00007 0.00000 -0.00007 0.00012 -0.00011 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00003 0.00003 -0.00006 -0.00002 0.00012 -0.00010 0.00000 -0.00004 0.00005 0.00005 -0.00008 0.00003 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00156 0.00111 -0.00031 0.00019 0.00004 0.00068 -0.00015 0.00024 -0.00027 0.00000 0.00005 0.00025 -0.00013 0.00024 0.00000 0.00004 0.00010 0.00033 -0.00001 0.00011 -0.00007 -0.00016 -0.00017 -0.00006 -0.00013 -0.00005 0.00026 -0.00033 0.00006 0.00025 -0.00048 0.00023 -0.00043 -0.00018 0.00061 -0.00049 -0.00048 0.00097 0.00021 0.00030 -0.00051 0.00041 -0.00061 0.00020 0.00010 -0.00004 -0.00006 -0.00001 0.00013 -0.00012 0.00016 -0.00024 0.00008 0.00019 0.00010 -0.00028 -0.00024 0.00045 -0.00021 -0.00004 -0.00036 0.00040 0.00006 -0.00039 0.00033 0.00011 -0.00027 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00156 0.00111 -0.00032 0.00019 0.00003 0.00068 -0.00015 0.00023 -0.00027 -0.00001 0.00005 0.00025 -0.00013 0.00024 0.00000 0.00005 0.00010 0.00034 -0.00001 0.00011 -0.00007 -0.00016 -0.00017 -0.00006 -0.00013 -0.00005 0.00026 -0.00033 0.00006 0.00025 -0.00048 0.00023 -0.00043 -0.00018 0.00061 -0.00050 -0.00048 0.00097 0.00021 0.00031 -0.00052 0.00041 -0.00062 0.00021 0.00010 -0.00003 -0.00007 -0.00001 0.00013 -0.00012 0.00016 -0.00024 0.00008 0.00019 0.00009 -0.00028 -0.00025 0.00045 -0.00020 -0.00004 -0.00036 0.00041 0.00006 -0.00039 0.00033 0.00011 -0.00027 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.72288 3.71186 2.76960 2.72040 2.70038 2.73877 2.69941 2.72697 2.70006 2.74154 2.69922 2.60480 2.06740 2.64059 2.06339 2.64580 2.06701 2.64392 2.07049 2.64386 2.06688 2.68468 2.68771 2.06939 2.06570 2.06911 2.07970 2.14048 2.06300 2.09368 2.13108 2.05843 2.09384 2.09256 2.09679 2.05767 2.08307 2.14244 2.10115 2.07441 2.10762 2.09496 2.04790 2.14033 2.09804 2.10749 2.07765 2.12457 2.09059 2.06803 2.11684 2.07821 2.08814 2.11405 2.07340 2.09573 2.07944 2.07112 2.13262 2.09457 2.09343 2.09518 2.06331 2.11528 2.10460 2.09167 2.09517 2.09634 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000062 0.003780 0.000763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.988702e-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 R26 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 8 13 4 5 9 6 10 7 11 8 12 8 17 13 18 14 19 15 20 16 21 15 16 22 23 24 1.9692 1.9636 1.4658 1.4395 1.429 1.4489 1.4285 1.4429 1.429 1.4508 1.4283 1.3783 1.0941 1.3972 1.0919 1.4001 1.0938 1.3989 1.0957 1.399 1.0938 1.4208 1.4224 1.0951 1.0932 1.095 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 A41 A42 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 3 3 13 4 4 14 5 5 15 6 6 16 2 2 9 10 10 16 11 11 13 12 12 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 9 9 6 10 10 7 11 11 8 12 12 8 17 17 6 7 7 13 18 18 14 19 19 15 20 20 16 21 21 9 15 15 16 22 22 13 23 23 14 24 24 119.1432 122.6591 118.1978 119.9446 122.1292 117.9262 119.9927 119.9052 120.1021 117.9245 119.3786 122.6968 120.3751 118.8373 120.7876 120.0086 117.3715 122.62 120.203 120.7521 119.0449 121.7294 119.7743 118.4963 121.2766 119.0864 119.6369 121.1156 118.792 120.0924 119.1574 118.641 122.2016 120.0123 119.9658 120.0219 118.2157 121.2187 120.5656 119.8378 120.0599 120.1022 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 2 2 9 9 10 10 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 10 6 10 7 11 7 11 13 18 13 18 8 12 8 12 14 19 14 19 8 17 8 17 15 20 15 20 1 7 1 7 16 21 16 21 1 6 1 6 2 15 2 15 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 0.0 179.9999 180.0 0.0 0.0 -180.0 -180.0 0.0 -180.0 0.0 0.0 180.0 0.0 -180.0 -180.0 0.0 180.0 0.0 0.0 180.0 0.0 -180.0 -180.0 0.0 0.0 180.0 180.0 -0.0001 -180.0 0.0 0.0 180.0001 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 -179.9999 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 -179.9999 -180.0 0.0001 -180.0 0.0001 0.0 -180.0 0.0 179.9999 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.9577999999998 AuxInfo=1/0/N:14,16,10,12,11,15,7,9,5,13,4,6,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s4;s5;s6;s2s9;s10;s11s13;s12s14;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.815587 0.000000 4.746268 4.191344 0.000000 4.230022 5.367812 1.458589 0.000000 4.190515 4.699672 1.414473 2.482068 0.000000 2.915945 6.648170 2.492261 1.419573 2.864447 0.000000 2.819992 6.145896 2.472980 2.848157 1.446236 2.459838 0.000000 1.917063 6.932590 2.829429 2.458650 2.430577 1.447679 1.356553 0.000000 6.166785 2.856421 1.421598 2.516428 2.440025 3.801369 3.765636 4.250398 0.000000 5.358854 5.547447 2.507225 1.420113 3.786181 2.445445 4.267997 3.757829 2.941524 0.000000 5.298491 4.159782 2.455824 3.786331 1.421052 4.285465 2.487494 3.722793 2.808326 4.962668 0.000000 3.193673 7.816002 3.785998 2.448931 4.283789 1.419418 3.759973 2.516216 4.965192 2.798732 5.704831 0.000000 6.919737 1.912285 2.423638 3.769228 2.787450 4.915736 4.233686 5.054837 1.379393 4.320443 2.404938 6.187259 0.000000 5.498453 6.883897 3.773702 2.437654 4.919721 2.817078 5.101436 4.264167 4.322720 1.381211 6.198534 2.422419 5.701525 0.000000 6.570515 2.869200 2.833206 4.291565 2.434831 5.134826 3.753809 4.864919 2.440581 5.185210 1.381001 6.521622 1.412056 6.531854 0.000000 4.569380 7.916654 4.276901 2.818323 5.120385 2.434589 4.894400 3.773942 5.172031 2.419572 6.511774 1.381967 6.511052 1.412223 7.109571 0.000000 2.936932 6.720550 3.444955 3.940438 2.180477 3.461470 1.092624 2.146578 4.618600 5.360420 2.684588 4.660593 4.839007 6.173291 4.061812 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0.23438 -0.33194 0.21992 -1.09661 -0.75122 -0.29218 -0.33035 0.35890 -0.02123 0.50891 0.07146 0.95237 -2.48468 2.20237 -0.34571 -0.37493 0.80737 1.42546 -0.05907 -0.66293 0.77219 -2.72057 -1.25627 -0.22800 -0.37747 -0.03974 0.04911 -0.07265 -0.02598 -0.07578 0.04857 0.02761 -0.00403 0.00135 -0.01654 0.11243 0.00180 -0.07996 -0.01347 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21281 0.79295 1.13987 1.17642 1.35516 0.33235 0.36403 0.54878 0.01749 0.01628 0.01943 1.21298 0.79188 1.10388 1.21093 1.35610 0.30181 0.39338 0.55016 0.01788 0.02012 0.01970 1.17430 0.81371 0.75309 0.44971 0.91854 0.92547 0.78107 -0.06307 -0.16149 0.21514 1.17430 0.81371 0.75220 0.45464 0.91279 0.92801 0.78282 -0.14745 -0.12100 0.21659 1.17431 0.81379 0.75531 0.43426 0.92341 0.92267 0.78181 -0.06167 -0.40934 0.20734 1.17430 0.81378 0.75379 0.42562 0.93763 0.89926 0.79333 -0.22644 -0.37393 0.19353 1.17432 0.81390 0.75085 0.53448 0.91509 0.94754 0.77775 0.14263 0.18028 0.22027 1.17443 0.81375 0.73567 0.77211 0.86539 0.86789 0.82863 0.15600 0.03773 0.28468 1.17430 0.81391 0.74946 0.53054 0.91030 0.95303 0.78035 -0.06516 0.19394 0.21790 1.17433 0.81397 0.75138 0.53805 0.94832 0.92309 0.76446 0.12396 0.09242 0.23946 1.17435 0.81395 0.75385 0.54551 0.91942 0.94941 0.76097 0.07044 0.21212 0.24301 1.17434 0.81395 0.75342 0.54471 0.92971 0.94572 0.75555 0.08568 0.17289 0.23882 1.17445 0.81392 0.74298 0.69799 0.85343 0.88485 0.82416 -0.02295 0.03977 0.27475 1.17438 0.81406 0.75410 0.53225 0.92449 0.94734 0.75142 -0.00827 0.14679 0.23692 1.17435 0.81404 0.75401 0.52481 0.95895 0.90171 0.77140 0.14123 -0.04555 0.21861 1.17438 0.81409 0.75579 0.52902 0.94248 0.92885 0.75194 0.13350 -0.01539 0.23798 0.51325 0.23057 0.51575 0.24523 0.52051 0.25312 0.51703 0.22862 0.51282 0.23212 0.51814 0.24418 0.51373 0.23116 0.51808 0.24322 -0.5339 -0.3947 0.0000 0.6639 -107.8698 -100.6427 -116.8116 10.7297 0.0004 0.0000 0.5716 7.7987 -8.3702 10.7297 0.0004 0.0000 -84.0597 -42.2677 0.0006 -9.2390 -5.4378 -0.0008 -13.1980 -9.3468 0.0006 -0.0003 -4856.2649 -2073.6813 -142.7390 551.6697 0.0338 510.2720 -0.0213 0.0331 -0.0263 -1130.8472 -921.3264 -422.2923 -0.0045 0.0086 144.7266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.9577999999998 AuxInfo=1/0/N:14,16,10,12,11,15,7,9,5,13,4,6,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s4;s5;s6;s2s9;s10;s11s13;s12s14;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.955103 0.000000 4.828650 4.259493 0.000000 4.314079 5.446291 1.465774 0.000000 4.247544 4.776325 1.439474 2.505122 0.000000 2.973253 6.750917 2.523521 1.448935 2.890042 0.000000 2.876317 6.219186 2.496143 2.874763 1.442929 2.481953 0.000000 1.969236 7.026493 2.860021 2.484541 2.448044 1.450762 1.378268 0.000000 6.255306 2.912311 1.428959 2.539882 2.461279 3.847980 3.786593 4.287717 0.000000 5.435972 5.654639 2.533076 1.428548 3.827629 2.465551 4.302489 3.781196 2.996649 0.000000 5.352973 4.228373 2.482951 3.815400 1.428955 4.318920 2.488412 3.747264 2.827186 5.014924 0.000000 3.246459 7.929930 3.824388 2.483978 4.318343 1.428341 3.791607 2.526585 5.023299 2.818741 5.747248 0.000000 7.007884 1.963644 2.450089 3.808444 2.812688 4.972834 4.255573 5.099543 1.397214 4.393077 2.419697 6.256587 0.000000 5.575813 7.010579 3.818988 2.470761 4.975668 2.844847 5.149858 4.295134 4.396682 1.400073 6.265496 2.441417 5.792890 0.000000 6.651007 2.923855 2.873384 4.338677 2.464659 5.193372 3.776385 4.912084 2.467081 5.260678 1.398925 6.590548 1.420759 6.624415 0.000000 4.637462 8.047109 4.328551 2.862856 5.175419 2.462249 4.944184 3.803139 5.248025 2.444483 6.576139 1.399013 6.601717 1.422368 7.200558 0.000000 2.956459 6.807194 3.478482 3.968817 2.191338 3.474728 1.094090 2.154150 4.650699 5.396571 2.701639 4.679029 4.873034 6.217694 4.097427 5.918045 0.000000 6.919728 2.982551 2.197679 2.793952 3.462104 4.231668 4.686342 4.963663 1.091901 2.688863 3.918539 5.187485 2.150770 4.028836 3.443551 5.115697 5.624659 0.000000 6.430351 4.948434 2.766679 2.188350 4.194369 3.463379 4.960459 4.667907 2.664954 1.093760 5.162954 3.912234 4.012308 2.148891 5.111598 3.426864 6.039203 1.992815 0.000000 5.367640 5.085609 3.470124 4.685932 2.182796 4.938003 2.700981 4.074398 3.922828 5.972743 1.095661 6.346168 3.418141 7.156634 2.161795 7.317921 2.450689 5.014196 6.205314 0.000000 2.723879 8.895086 4.697735 3.470000 4.944248 2.177483 4.125332 2.751368 5.983066 3.912520 6.350159 1.093786 7.147824 3.435532 7.333887 2.165202 4.829730 6.229854 5.006015 6.803391 0.000000 6.630747 7.405935 4.697421 3.458739 5.948982 3.939950 6.218940 5.390193 5.039072 2.165893 7.176869 3.432571 6.424773 1.095102 7.396931 2.186561 7.294530 4.461689 2.468925 8.115825 4.339667 0.000000 7.529325 3.020881 3.966460 5.431851 3.461090 6.260500 4.663173 5.884390 3.451783 6.328855 2.176544 7.666874 2.189354 7.702139 1.093193 8.293729 4.799661 4.334204 6.116549 2.507401 8.382959 8.449525 0.000000 5.194794 9.082194 5.423507 3.957805 6.242966 3.453064 5.915273 4.689511 6.319097 3.435506 7.652699 2.165826 7.682944 2.187305 8.295393 1.094957 6.838114 6.124349 4.326277 8.366033 2.495904 2.519451 9.388547 0.000000 0.6563822 0.1349669 0.1119479 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= 176 176 176 176 176 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 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= 6105 NPrTT= 30711 LenC2= 5801 LenP2D= 19999. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 2.10D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -564.126714040382 -564.191494108329 -0.064780067947 -564.316318086717 -0.124823978388 -564.313518578331 0.002799508386 -564.324310094462 -0.010791516131 -564.325884020616 -0.001573926154 -564.325910219516 -0.000026198900 -564.325915042550 -0.000004823034 -564.325915397652 -0.000000355102 -564.325915467711 -0.000000070059 -564.325915475365 -0.000000007654 -564.325915476231 -0.000000000866 -564.325915476285 -0.000000000054 -564.325915476286 0.000000000000 -564.325915476287 -0.000000000002 -564.325915476 15 5.443197874948e+02 -3.112108666289e+03 1.096949131235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889712. IVT= 115786 IEndB= 115786 NGot= 402653184 MDV= 275631053 LenX= 275631053 LenY= 275598928 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.10038168e-01 -1.55287763e-01 -3.79906489e-06 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 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.013710985 0.013017160 -0.000000508 0.014728972 -0.011674106 -0.000000019 -0.002487165 -0.011275721 -0.000003514 0.013247476 -0.005772237 0.000000062 -0.005217597 0.014332749 0.000001595 -0.007587391 0.009731886 -0.000000416 0.022780775 0.004711411 0.000000312 -0.008728994 -0.010433612 0.000000549 -0.011519256 -0.007340884 0.000002088 0.010557849 0.000461170 -0.000001891 -0.006915546 0.007938007 0.000000391 -0.005627670 0.009055387 0.000002324 0.002081601 0.003914082 -0.000000858 -0.006713180 -0.010596784 -0.000000312 0.012636156 0.001340101 0.000001528 -0.007687957 -0.008758998 0.000000336 -0.001579707 0.001342009 -0.000000204 0.004340618 0.001421094 -0.000000527 -0.001773848 -0.002280515 0.000000791 0.000659700 0.003065814 -0.000000566 0.000385793 0.002049784 0.000000548 -0.000054951 -0.003803612 0.000001248 0.001771229 0.000167076 -0.000001002 -0.003585924 -0.000611260 -0.000001955 0.022780775 0.006707774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -564.331358682684 -564.331375271864 -0.000016589180 -564.331371842637 0.000003429227 -564.331376272099 -0.000004429462 -564.331376371694 -0.000000099595 -564.331376384124 -0.000000012430 -564.331376385878 -0.000000001755 -564.331376386019 -0.000000000141 -564.331376386031 -0.000000000013 -564.331376386035 -0.000000000004 -564.331376386 10 5.437127379959e+02 -3.092037903256e+03 1.087251217364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889712. IVT= 115786 IEndB= 115786 NGot= 402653184 MDV= 275631053 LenX= 275631053 LenY= 275598928 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.19027 -0.91838 0.07503 0.23448 0.08439 0.34720 0.37775 -0.83537 -0.44272 0.00000 -0.42295 0.00009 0.00013 0.19288 0.00000 -0.06998 -0.22164 0.63487 0.00000 -0.43589 1.10316 -0.75053 0.00001 -1.46998 -0.20719 0.00005 1.89798 -0.14038 0.10213 0.00000 -0.42885 -0.48270 0.00001 -0.52320 -0.24519 -1.15872 0.00000 0.34945 0.00000 -0.83534 0.00000 0.00000 -0.49787 0.00000 -0.46805 0.77773 0.00000 -1.34837 0.86051 0.82063 1.43716 0.00004 -2.06834 -0.70541 1.50000 -0.33065 -0.54059 -0.49075 0.62196 0.69369 1.17944 -0.46205 0.19709 -0.28014 -0.33418 0.24930 -0.98680 -0.81807 -0.21549 -0.43467 0.40319 0.15840 0.46040 0.16500 0.98214 -2.76311 1.66355 0.03952 -0.39192 1.01577 1.30228 -0.15374 -0.57477 0.76244 -2.66528 -1.40412 -0.19898 -0.36597 -0.04062 0.05204 -0.07286 -0.02056 -0.06717 0.05514 0.01549 0.00594 -0.00710 -0.02321 0.10206 0.03500 -0.08608 -0.02291 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21420 0.78758 1.13950 1.16394 1.35542 0.34686 0.36908 0.55594 0.01771 0.01626 0.02026 1.21434 0.78609 1.09629 1.20638 1.35607 0.31088 0.40308 0.55715 0.01770 0.02038 0.02058 1.17433 0.81374 0.75143 0.47579 0.91201 0.91520 0.77873 -0.07337 -0.17140 0.21744 1.17434 0.81375 0.75039 0.48340 0.90243 0.91903 0.78020 -0.15216 -0.12315 0.21937 1.17433 0.81382 0.75469 0.44824 0.91970 0.91432 0.77919 -0.06481 -0.39757 0.21017 1.17434 0.81381 0.75278 0.45192 0.92938 0.89184 0.78883 -0.22910 -0.36276 0.19998 1.17434 0.81393 0.75122 0.54800 0.90745 0.94712 0.77433 0.13454 0.17641 0.22604 1.17451 0.81377 0.73663 0.78044 0.84820 0.85340 0.82182 0.17261 0.03782 0.28049 1.17433 0.81393 0.74986 0.54477 0.90090 0.95249 0.77733 -0.05867 0.19630 0.22322 1.17435 0.81399 0.75095 0.55324 0.94083 0.91863 0.76084 0.12487 0.09254 0.24316 1.17438 0.81398 0.75329 0.56105 0.91190 0.94401 0.75806 0.06794 0.20705 0.24630 1.17437 0.81397 0.75327 0.55957 0.92372 0.94031 0.75200 0.08569 0.17349 0.24103 1.17452 0.81394 0.74489 0.69624 0.83431 0.87168 0.81736 -0.00671 0.03786 0.27141 1.17441 0.81409 0.75441 0.54003 0.91538 0.94231 0.74771 -0.00946 0.14140 0.24078 1.17438 0.81406 0.75440 0.53746 0.95444 0.89509 0.76729 0.13578 -0.03592 0.22314 1.17441 0.81412 0.75564 0.53982 0.93876 0.92024 0.74761 0.12911 -0.00906 0.24077 0.51201 0.23131 0.51518 0.24068 0.51887 0.25205 0.51463 0.23356 0.51170 0.23205 0.51542 0.25017 0.51209 0.23218 0.51533 0.24808 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 Br C C C C C C C C C C C C C C H H H H H H H H 0.013245 0.011049 0.206090 0.232416 0.447916 0.588988 -0.453364 -0.519698 -0.274448 -0.373403 -0.437965 -0.417427 -0.255485 -0.261059 -0.220123 -0.251415 0.256684 0.244136 0.229080 0.251809 0.256245 0.234411 0.255730 0.236587 0.00000 -2.26456167e-01 -1.72748013e-01 -2.16944113e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5756 -0.4391 0.0000 0.7239 -108.4152 -100.5362 -117.4941 11.3952 0.0001 0.0001 0.4000 8.2789 -8.6789 11.3952 0.0001 0.0001 -89.2344 -44.7616 0.0023 -9.7061 -5.5612 0.0007 -13.9379 -9.7655 0.0005 -0.0001 -5009.3873 -2118.6420 -144.4320 576.1356 0.0060 527.4351 -0.0061 0.0050 -0.0085 -1160.9029 -951.4094 -433.3410 -0.0017 0.0021 149.7364 0 -564.3313764 5.183E-9 8.573E-5 0.2973888,6.155176,-6.4525648,8.4720404,0.0000607,0.0000825 C01 [X(C14H8Br2)] -0.2264562 -0.172748 -0.0000022 @ -0.000164571 0.000228753 0.000000005 0.000128381 -0.000150805 -0.000000011 -0.000140512 -0.000018034 -0.000000007 0.000128412 -0.000116215 -0.000000039 0.000263860 0.000126584 0.000000042 -0.000245913 0.000224442 0.000000023 -0.000034777 0.000067505 -0.000000020 0.000149484 -0.000173351 -0.000000027 -0.000060562 -0.000050296 0.000000025 0.000087497 0.000007813 0.000000040 -0.000098963 0.000012176 -0.000000028 0.000022958 -0.000034607 0.000000016 0.000082782 0.000141677 0.000000018 -0.000101285 -0.000005409 0.000000074 0.000050900 -0.000148605 -0.000000033 0.000010445 -0.000066522 -0.000000092 -0.000036913 -0.000030959 0.000000010 -0.000025103 -0.000004877 -0.000000015 0.000021620 -0.000026097 -0.000000010 -0.000030262 -0.000002312 0.000000015 -0.000006872 -0.000049315 -0.000000024 0.000044426 0.000008851 -0.000000056 -0.000049730 0.000032949 0.000000022 0.000004697 0.000026656 0.000000072 327.9577999999998 AuxInfo=1/0/N:14,16,10,12,11,15,7,9,5,13,4,6,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s4;s5;s6;s2s9;s10;s11s13;s12s14;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000259285 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C14H8Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 327.9577999999998 0 1 AuxInfo=1/0/N:14,16,10,12,11,15,7,9,5,13,4,6,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s4;s5;s6;s2s9;s10;s11s13;s12s14;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10844.inp" -scrdir="/scratch/" chk=000259285-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259285 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000293 0.000096 0.004229 0.001117 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.646540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.7425437049 178 406 178 53 53 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 0 327.9577999999998 AuxInfo=1/0/N:14,16,10,12,11,15,7,9,5,13,4,6,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s4;s5;s6;s2s9;s10;s11s13;s12s14;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.955104 0.000000 4.828650 4.259494 0.000000 4.314079 5.446291 1.465775 0.000000 4.247544 4.776325 1.439474 2.505123 0.000000 2.973253 6.750917 2.523521 1.448934 2.890043 0.000000 2.876317 6.219187 2.496143 2.874763 1.442930 2.481953 0.000000 1.969236 7.026493 2.860021 2.484541 2.448044 1.450763 1.378267 0.000000 6.255306 2.912311 1.428960 2.539883 2.461279 3.847981 3.786594 4.287718 0.000000 5.435972 5.654638 2.533076 1.428547 3.827629 2.465551 4.302489 3.781196 2.996649 0.000000 5.352973 4.228373 2.482951 3.815401 1.428955 4.318920 2.488413 3.747264 2.827187 5.014924 0.000000 3.246459 7.929930 3.824387 2.483978 4.318343 1.428341 3.791606 2.526585 5.023299 2.818741 5.747247 0.000000 7.007884 1.963644 2.450089 3.808445 2.812687 4.972834 4.255573 5.099542 1.397214 4.393077 2.419697 6.256587 0.000000 5.575813 7.010580 3.818988 2.470761 4.975668 2.844847 5.149858 4.295134 4.396682 1.400074 6.265497 2.441417 5.792890 0.000000 6.651007 2.923856 2.873384 4.338678 2.464659 5.193372 3.776385 4.912084 2.467082 5.260678 1.398925 6.590548 1.420760 6.624416 0.000000 4.637462 8.047109 4.328551 2.862856 5.175420 2.462249 4.944185 3.803140 5.248025 2.444484 6.576140 1.399014 6.601717 1.422367 7.200559 0.000000 2.956459 6.807195 3.478482 3.968817 2.191339 3.474729 1.094090 2.154150 4.650700 5.396571 2.701639 4.679030 4.873034 6.217694 4.097427 5.918046 0.000000 6.919728 2.982551 2.197679 2.793952 3.462103 4.231668 4.686343 4.963662 1.091900 2.688862 3.918540 5.187485 2.150770 4.028836 3.443551 5.115697 5.624659 0.000000 6.430352 4.948435 2.766680 2.188350 4.194369 3.463379 4.960459 4.667908 2.664954 1.093760 5.162955 3.912234 4.012308 2.148891 5.111599 3.426864 6.039204 1.992815 0.000000 5.367641 5.085610 3.470125 4.685933 2.182797 4.938003 2.700982 4.074397 3.922829 5.972743 1.095661 6.346168 3.418141 7.156634 2.161795 7.317922 2.450689 5.014196 6.205315 0.000000 2.723879 8.895087 4.697735 3.470000 4.944248 2.177482 4.125332 2.751368 5.983066 3.912520 6.350159 1.093786 7.147823 3.435531 7.333886 2.165202 4.829730 6.229853 5.006015 6.803391 0.000000 6.630747 7.405935 4.697421 3.458739 5.948983 3.939950 6.218940 5.390194 5.039072 2.165893 7.176870 3.432571 6.424773 1.095103 7.396931 2.186561 7.294531 4.461688 2.468925 8.115826 4.339667 0.000000 7.529326 3.020881 3.966460 5.431852 3.461090 6.260500 4.663174 5.884390 3.451783 6.328854 2.176545 7.666873 2.189354 7.702140 1.093193 8.293729 4.799661 4.334205 6.116549 2.507401 8.382959 8.449525 0.000000 5.194794 9.082194 5.423507 3.957805 6.242966 3.453064 5.915273 4.689512 6.319097 3.435507 7.652699 2.165827 7.682944 2.187304 8.295393 1.094956 6.838115 6.124348 4.326277 8.366033 2.495905 2.519450 9.388547 0.000000 C14H8Br2 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 0 327.9577999999998 AuxInfo=1/0/N:14,16,10,12,11,15,7,9,5,13,4,6,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s3;s4;s5;s6;s2s9;s10;s11s13;s12s14;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6563822 0.1349669 0.1119479 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= 6105 NPrTT= 30711 LenC2= 5801 LenP2D= 19999. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 2.10D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -564.147449907058 -564.204256026776 -0.056806119719 -564.319968561390 -0.115712534614 -564.316594014718 0.003374546672 -564.329431905657 -0.012837890939 -564.331435700060 -0.002003794403 -564.331468946690 -0.000033246630 -564.331476996056 -0.000008049366 -564.331477626012 -0.000000629956 -564.331477710699 -0.000000084687 -564.331477721423 -0.000000010724 -564.331477722571 -0.000000001148 -564.331477722648 -0.000000000076 -564.331477722665 -0.000000000017 -564.331477722667 -0.000000000002 -564.331477723 15 5.437121306113e+02 -3.092036666408e+03 1.087250514369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890000. IVT= 116074 IEndB= 116074 NGot= 939524096 MDV= 812501677 LenX= 812501677 LenY= 812469552 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= 15931 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= 939523674 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781363. 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= 15931 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. 73 vectors produced by pass 0 Test12= 8.83D-15 1.33D-09 XBig12= 8.51D+02 1.86D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.83D-15 1.33D-09 XBig12= 1.44D+02 2.06D+00. 72 vectors produced by pass 2 Test12= 8.83D-15 1.33D-09 XBig12= 1.55D+00 2.16D-01. 72 vectors produced by pass 3 Test12= 8.83D-15 1.33D-09 XBig12= 1.95D-03 4.88D-03. 66 vectors produced by pass 4 Test12= 8.83D-15 1.33D-09 XBig12= 4.86D-07 6.76D-05. 13 vectors produced by pass 5 Test12= 8.83D-15 1.33D-09 XBig12= 6.65D-11 6.11D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.33D-09 XBig12= 1.22D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.805 -19.406 216.602 0.007 0.004 62.986 605.614 -49.597 467.256 0.001 0.002 92.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1442.600S 2018-02-21T06:20:41.000+01:00 -9.97394 -9.97370 -9.94303 -9.94287 -9.94155 -9.94003 -9.93205 -9.93091 -9.92995 -9.92983 -9.92293 -9.92257 -9.92169 -9.92025 -0.83014 -0.80283 -0.77734 -0.76411 -0.72901 -0.72031 -0.69719 -0.67795 -0.65842 -0.59456 -0.58145 -0.56379 -0.54558 -0.49540 -0.49278 -0.46279 -0.44912 -0.43335 -0.41108 -0.40650 -0.40232 -0.39484 -0.38668 -0.38357 -0.36349 -0.34756 -0.34547 -0.33761 -0.31889 -0.31725 -0.30789 -0.29487 -0.27275 -0.26186 -0.26158 -0.25438 -0.24356 -0.22394 -0.20602 -0.09041 -0.08424 -0.05525 -0.05362 -0.04951 -0.02366 0.00986 0.03480 0.03859 0.04704 0.04849 0.05131 0.05656 0.07297 0.08931 0.09867 0.10990 0.12647 0.13193 0.13427 0.14413 0.15817 0.16052 0.17496 0.19648 0.19874 0.20370 0.20618 0.21347 0.22984 0.24944 0.25515 0.25702 0.27199 0.27199 0.30200 0.30200 0.31134 0.31170 0.31512 0.32152 0.32215 0.33354 0.34290 0.35063 0.35663 0.35931 0.36191 0.36626 0.36760 0.37769 0.37788 0.38526 0.39017 0.39663 0.40595 0.40770 0.41013 0.41905 0.43666 0.43830 0.45219 0.45930 0.46079 0.46617 0.46894 0.48965 0.49274 0.50779 0.52128 0.52774 0.55113 0.57075 0.59101 0.59569 0.59959 0.60437 0.62867 0.64309 0.66076 0.68310 0.70122 0.72753 0.79579 0.81357 0.82618 0.86114 0.88853 0.92324 0.93483 0.94597 0.97266 0.97892 0.98765 1.01255 1.02262 1.04948 1.09166 1.13458 1.14728 1.16865 1.19090 1.21904 1.25322 1.26536 1.34242 1.37994 1.41193 1.48632 7.61175 8.12419 22.22982 22.43217 22.47135 22.54812 22.57073 22.57925 22.61876 22.66706 22.67850 22.68467 22.74032 22.75471 22.76077 22.79124 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 Br C C C C C C C C C C C C C C H H H H H H H H 0.013275 0.011029 0.206007 0.232457 0.447945 0.588996 -0.453475 -0.519647 -0.274408 -0.373366 -0.438060 -0.417543 -0.255403 -0.261023 -0.220163 -0.251444 0.256698 0.244173 0.229085 0.251831 0.256276 0.234406 0.255749 0.236605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br C C C C C C C C C C C C C C 0.013275 0.011029 0.206007 0.232457 0.447945 0.588996 -0.196777 -0.519647 -0.030235 -0.144281 -0.186230 -0.161267 -0.255403 -0.026617 0.035587 -0.014840 0.00000 -1.39376012e-01 2.48587117e-01 1.68840990e-06 3.15805214e+02 -1.94056073e+01 2.16601658e+02 6.54828766e-03 3.60850212e-03 6.29861536e+01 -0.0008 -0.0003 0.0005 2.8067 8.4235 11.6369 40.0184 93.1858 109.2494 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 40.0126 93.1553 109.2483 121.8216 157.2794 160.3393 192.9955 244.1532 292.3716 326.8169 337.3762 413.2937 416.6844 435.1799 475.1011 509.2870 541.9704 580.9537 606.4147 618.9806 629.1473 718.5959 731.4808 733.7098 776.0187 797.7748 815.9917 842.3105 888.3871 893.6029 895.2882 909.0869 967.0765 970.0591 998.1621 999.2361 1048.3779 1076.8920 1105.3795 1153.7261 1183.6981 1193.6557 1236.9334 1248.2642 1272.3186 1302.2796 1364.0169 1368.4883 1398.7135 1418.1779 1433.3010 1447.3448 1484.1808 1517.4076 1569.9827 1591.6297 1608.2848 1620.2876 3135.4681 3137.9802 3148.8915 3156.0770 3161.7429 3172.6192 3173.8094 3179.9964 10.5189 4.1543 12.1359 4.6286 12.6155 5.6264 16.7813 4.1075 8.0958 7.0359 6.0427 3.1726 6.4356 3.2619 5.7076 2.9723 6.0467 4.0446 3.4726 7.3452 8.1184 6.1768 3.1157 6.2156 1.4754 1.8888 1.3753 6.7247 1.4314 1.6318 5.1512 2.0832 1.3812 1.4061 1.3471 7.3748 2.0885 2.4441 2.3493 1.3066 1.0889 1.6376 2.5128 1.7488 1.4607 2.0246 4.0347 2.1589 5.4517 4.9727 2.3845 3.4288 3.2205 4.1526 7.6527 6.6753 7.3128 6.2706 1.0854 1.0897 1.0892 1.0927 1.0946 1.0992 1.0965 1.0912 0.0099 0.0212 0.0853 0.0405 0.1839 0.0852 0.3683 0.1443 0.4077 0.4428 0.4052 0.3193 0.6583 0.3640 0.7591 0.4542 1.0464 0.8043 0.7524 1.6581 1.8933 1.8792 0.9822 1.9714 0.5235 0.7083 0.5395 2.8111 0.6656 0.7677 2.4327 1.0144 0.7611 0.7796 0.7908 4.3385 1.3524 1.6700 1.6913 1.0247 0.8989 1.3747 2.2652 1.6055 1.3932 2.0230 4.4229 2.3822 6.2840 5.8925 2.8862 4.2319 4.1798 5.6335 11.1135 9.9634 11.1445 9.6994 6.2873 6.3221 6.3634 6.4131 6.4470 6.5187 6.5079 6.5013 0.2280 0.5027 0.1213 1.8022 0.3093 0.1110 0.4806 0.6119 6.1083 3.7254 0.6931 1.9419 8.1029 6.2970 0.6540 7.6882 2.8128 8.5413 4.2729 4.3311 0.9937 21.1518 10.5230 9.6551 82.5745 0.0421 21.1096 83.7870 0.3869 42.1927 36.1750 8.3681 2.3685 3.1920 0.0968 29.4130 7.8957 26.9014 1.0522 9.2476 1.2817 10.1283 19.3592 1.3452 0.5806 6.7339 13.7343 12.3877 0.2421 16.3636 28.4551 3.5818 79.6599 9.7259 4.5439 78.4395 2.0308 0.5916 1.2091 5.7961 8.6445 2.4218 12.5803 15.2454 12.4115 6.3212 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 0.17 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 -0.28 0.00 0.00 -0.07 0.00 0.00 -0.23 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.37 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 -0.29 0.00 0.00 -0.01 0.00 0.00 -0.27 0.00 0.00 0.04 0.00 0.00 -0.23 0.00 0.00 -0.47 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.33 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 -0.22 0.00 0.00 0.11 0.00 0.00 0.26 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 0.24 0.00 0.00 0.02 0.00 0.00 -0.27 0.00 0.00 -0.41 0.00 0.00 0.22 0.00 0.00 0.44 0.00 0.00 -0.11 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