Gaussian 09 GINC-KIMIK2031 CBGUSER 000119363 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 639.5518000000004 0 1 AuxInfo=1/0/N:13,15,9,18,19,11,8,12,16,17,14,10,5,6,1,3,4,2,7/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/rA:21BrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s9;s2s10;s11;s3s12;s4s14s16;s5s13;s6s15s18;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11308.inp" -scrdir="/scratch/" chk=000119363.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 79 79 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 7 8 8 8 9 9 10 11 12 13 13 14 15 15 16 18 12 14 16 17 18 19 10 11 9 10 12 11 13 14 15 16 18 20 17 19 21 17 19 1.9092 1.8978 1.9276 1.9248 1.905 1.9047 1.362 1.3621 1.4256 1.3915 1.4071 1.3913 1.4071 1.3939 1.3937 1.4015 1.4013 1.0836 1.3979 1.398 1.0844 1.3968 1.3966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 10 8 8 11 7 7 8 7 7 9 1 1 8 9 9 18 2 2 10 11 11 19 3 3 12 4 4 14 5 5 13 6 6 15 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 10 12 12 11 13 13 8 14 14 9 15 15 8 16 16 18 20 20 10 17 17 19 21 21 12 17 17 14 16 16 13 19 19 15 18 18 107.1711 105.9903 135.6307 118.379 105.9902 135.6287 118.381 110.4227 125.4602 124.1171 110.4257 125.4522 124.1221 119.6027 121.5963 118.8009 118.7916 121.4833 119.7251 118.5372 124.9922 116.4706 116.4697 120.8402 122.6901 119.2372 119.7525 121.0101 118.1055 120.6723 121.2222 116.4211 122.5523 121.0267 116.1482 122.643 121.2088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 7 7 8 8 7 7 9 9 1 1 8 8 9 9 20 20 2 2 10 10 11 11 21 21 3 3 12 12 5 5 13 13 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 10 10 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 8 14 9 15 11 13 11 13 7 14 7 14 1 16 1 16 7 15 7 15 18 20 18 20 2 17 2 17 19 21 19 21 3 17 3 17 5 19 5 19 4 16 4 16 6 18 6 18 4 14 4 14 6 15 6 15 -0.0077 179.9979 0.0101 -179.9951 0.0036 -179.9894 -179.9974 0.0096 0.0024 179.997 -179.9968 -0.0022 0.0642 179.9839 -179.937 -0.0173 -0.0085 179.9966 179.9859 -0.009 179.9918 0.0071 -0.0005 -179.9853 0.0138 -179.9997 -179.98 0.0065 -179.9904 0.0088 0.0037 -179.9971 0.0889 179.9506 -179.8291 0.0326 -179.9564 0.015 0.0286 180.0 -0.0897 179.9944 179.9247 0.0089 179.9825 0.0111 -0.0167 -179.9881 -0.0815 179.8322 -179.9425 -0.0287 -0.0206 179.9489 -179.9902 -0.0207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 6328 NPrTT= 30205 LenC2= 6072 LenP2D= 20463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 2.35D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01920 0.01994 0.02025 0.02031 0.02040 0.02064 0.02076 0.02099 0.02102 0.02124 0.02124 0.02125 0.02126 0.02144 0.02146 0.02171 0.02172 0.02189 0.14884 0.16000 0.16408 0.17020 0.17663 0.18000 0.18234 0.19219 0.20219 0.23285 0.24046 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25032 0.25531 0.28880 0.34694 0.35486 0.35688 0.38602 0.41126 0.41734 0.42181 0.43383 0.44437 0.45329 0.45700 0.46284 0.46391 0.46751 0.47677 0.50088 0.51913 RFO step: Lambda=-6.37118057D-06. 1 2 3 0.00136369 0.00000148 0.00000000 0.00000150 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.67247 3.65195 3.67180 3.66404 3.68563 3.67757 2.66111 2.67514 2.76840 2.69678 2.67087 2.69297 2.66990 2.64647 2.63783 2.68105 2.66730 2.06111 2.68145 2.67112 2.06320 2.70873 2.69311 1.83498 1.84510 2.37806 2.06003 1.84859 2.37108 2.06351 1.95034 2.17052 2.16232 1.94577 2.17036 2.16706 2.07270 2.12048 2.09000 2.07572 2.11672 2.09075 2.06890 2.16637 2.04791 2.03759 2.12361 2.12199 2.08672 2.09229 2.10417 2.07508 2.10618 2.10193 2.04582 2.12184 2.11553 2.04693 2.12928 2.10697 -0.00001 3.14156 -0.00002 -3.14158 -0.00005 3.14154 -3.14155 0.00005 0.00004 -3.14154 3.14156 -0.00002 -0.00002 3.14147 -3.14150 -0.00001 0.00005 -3.14158 -3.14155 0.00001 3.14158 0.00000 0.00000 -3.14159 -0.00009 -3.14153 3.14148 0.00004 3.14155 -0.00005 0.00000 3.14158 0.00002 3.14151 -3.14147 0.00002 -3.14157 0.00000 0.00001 3.14158 0.00004 -3.14146 3.14147 -0.00003 3.14157 -0.00001 -0.00002 3.14159 -0.00001 3.14149 -3.14150 0.00000 0.00000 3.14158 -3.14157 0.00001 0.00019 0.00009 0.00003 -0.00002 -0.00005 -0.00008 -0.00014 0.00024 -0.00043 -0.00035 0.00027 -0.00061 0.00031 0.00010 0.00007 0.00037 0.00012 -0.00004 0.00020 0.00023 -0.00007 -0.00039 -0.00017 -0.00013 0.00007 -0.00010 0.00003 0.00014 -0.00009 -0.00005 -0.00002 -0.00012 0.00014 -0.00006 -0.00007 0.00014 -0.00023 0.00040 -0.00017 0.00002 0.00000 -0.00002 -0.00010 0.00025 -0.00015 -0.00001 -0.00006 0.00007 0.00071 -0.00075 0.00004 0.00052 -0.00062 0.00011 -0.00002 0.00005 -0.00004 0.00000 0.00006 -0.00006 0.00000 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 -0.00010 -0.00002 0.00007 0.00010 0.00002 0.00009 -0.00028 -0.00037 -0.00001 0.00010 0.00008 0.00013 0.00002 0.00010 0.00006 0.00005 0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00007 0.00000 0.00018 -0.00004 -0.00006 0.00010 -0.00007 0.00002 0.00005 -0.00005 0.00006 -0.00001 -0.00002 0.00011 -0.00009 0.00003 0.00013 -0.00016 -0.00002 0.00003 -0.00001 -0.00004 0.00017 -0.00012 0.00001 -0.00010 0.00008 0.00004 -0.00011 0.00007 -0.00005 -0.00007 0.00012 0.00003 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00144 0.00062 -0.00005 -0.00047 -0.00027 -0.00068 0.00085 0.00191 -0.00098 -0.00104 0.00030 -0.00174 0.00059 -0.00017 -0.00009 0.00066 0.00022 -0.00017 0.00043 0.00063 -0.00025 -0.00050 -0.00030 -0.00097 0.00024 -0.00006 -0.00018 0.00067 -0.00028 -0.00039 0.00016 -0.00069 0.00052 -0.00010 -0.00063 0.00073 -0.00103 0.00108 -0.00004 0.00015 -0.00011 -0.00004 -0.00020 0.00038 -0.00018 -0.00010 0.00001 0.00009 0.00263 -0.00254 -0.00009 0.00220 -0.00217 -0.00003 -0.00019 0.00019 0.00000 0.00002 0.00037 -0.00039 0.00001 -0.00001 0.00004 -0.00001 0.00007 0.00005 -0.00002 -0.00004 -0.00005 -0.00003 0.00002 0.00003 -0.00002 0.00014 -0.00011 0.00004 -0.00007 -0.00002 -0.00005 0.00000 0.00003 0.00001 0.00001 0.00000 0.00011 -0.00007 0.00009 -0.00009 0.00005 0.00005 0.00000 -0.00001 -0.00005 0.00010 -0.00021 -0.00006 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00013 0.00017 0.00006 0.00001 0.00001 0.00002 0.00001 0.00004 0.00016 -0.00010 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00134 0.00060 0.00002 -0.00037 -0.00025 -0.00058 0.00058 0.00153 -0.00099 -0.00094 0.00038 -0.00161 0.00062 -0.00006 -0.00003 0.00070 0.00024 -0.00015 0.00044 0.00060 -0.00023 -0.00057 -0.00030 -0.00080 0.00020 -0.00013 -0.00008 0.00060 -0.00026 -0.00034 0.00011 -0.00063 0.00051 -0.00012 -0.00053 0.00064 -0.00100 0.00121 -0.00021 0.00013 -0.00008 -0.00005 -0.00024 0.00055 -0.00031 -0.00009 -0.00009 0.00018 0.00266 -0.00265 -0.00001 0.00215 -0.00224 0.00009 -0.00016 0.00018 -0.00002 0.00001 0.00032 -0.00033 0.00001 0.00000 0.00004 -0.00001 0.00007 0.00005 -0.00002 -0.00004 -0.00005 -0.00004 0.00002 0.00003 -0.00002 0.00014 -0.00013 0.00004 -0.00007 -0.00002 -0.00005 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00011 -0.00008 0.00011 -0.00008 0.00005 0.00005 0.00000 0.00000 -0.00004 0.00011 -0.00021 -0.00006 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00014 0.00019 0.00006 0.00001 0.00001 0.00002 0.00001 0.00004 0.00016 -0.00012 0.00000 0.00002 0.00003 -0.00001 0.00000 3.67382 3.65255 3.67181 3.66367 3.68538 3.67699 2.66169 2.67667 2.76741 2.69584 2.67125 2.69136 2.67052 2.64641 2.63780 2.68176 2.66754 2.06096 2.68189 2.67172 2.06297 2.70816 2.69281 1.83418 1.84530 2.37793 2.05995 1.84919 2.37083 2.06317 1.95046 2.16989 2.16284 1.94565 2.16983 2.16771 2.07170 2.12169 2.08979 2.07584 2.11665 2.09070 2.06866 2.16692 2.04761 2.03750 2.12352 2.12216 2.08938 2.08964 2.10416 2.07723 2.10394 2.10202 2.04566 2.12202 2.11551 2.04695 2.12960 2.10664 0.00000 3.14157 0.00001 -3.14159 0.00001 -3.14159 -3.14157 0.00001 -0.00001 -3.14158 3.14158 0.00001 -0.00004 -3.14157 3.14156 0.00003 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 0.00002 3.14158 3.14159 -0.00004 -3.14158 0.00000 0.00000 3.14158 -0.00002 -3.14156 3.14151 -0.00004 3.14158 -0.00001 -0.00001 3.14159 0.00002 3.14158 -3.14153 0.00003 3.14158 0.00000 0.00000 -3.14158 0.00002 -3.14154 3.14157 0.00001 0.00002 -3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000752 0.000178 0.008618 0.001364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.743185e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 7 8 8 8 9 9 10 11 12 13 13 14 15 15 16 18 12 14 16 17 18 19 10 11 9 10 12 11 13 14 15 16 18 20 17 19 21 17 19 1.9434 1.9325 1.943 1.9389 1.9504 1.9461 1.4082 1.4156 1.465 1.4271 1.4134 1.4251 1.4129 1.4005 1.3959 1.4188 1.4115 1.0907 1.419 1.4135 1.0918 1.4334 1.4251 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002 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 10 9 9 10 8 8 11 7 7 8 7 7 9 1 1 8 9 9 18 2 2 10 11 11 19 3 3 12 4 4 14 5 5 13 6 6 15 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 10 12 12 11 13 13 8 14 14 9 15 15 8 16 16 18 20 20 10 17 17 19 21 21 12 17 17 14 16 16 13 19 19 15 18 18 105.1364 105.7164 136.2528 118.0308 105.9166 135.8531 118.2303 111.7465 124.3614 123.8921 111.4842 124.3522 124.1637 118.7569 121.4948 119.7483 118.9297 121.2794 119.7909 118.5394 124.1238 117.3368 116.7452 121.6739 121.5809 119.5603 119.8795 120.5602 118.8932 120.6751 120.4317 117.2169 121.5725 121.2107 117.2807 121.9989 120.7204 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0007|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 11 11 10 10 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 7 7 8 8 7 7 9 9 1 1 8 8 9 9 20 20 2 2 10 10 11 11 21 21 3 3 12 12 5 5 13 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 10 10 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 8 14 9 15 11 13 11 13 7 14 7 14 1 16 1 16 7 15 7 15 18 20 18 20 2 17 2 17 19 21 19 21 3 17 3 17 5 19 5 19 4 16 4 16 6 18 6 18 4 14 4 14 6 15 6 -0.0007 179.9984 -0.0014 -179.9992 -0.0031 -180.0028 -179.9974 0.0029 0.0024 -179.9967 179.9979 -0.0012 -0.0011 -180.0069 180.0051 -0.0006 0.0028 180.0006 180.0026 0.0004 -180.0005 -0.0002 -0.0002 180.0001 -0.0053 180.0034 179.9937 0.0024 -180.0025 -0.003 -0.0001 179.9995 0.0014 -180.0049 180.0073 0.0011 180.0011 -0.0002 0.0008 179.9995 0.0023 180.0074 -180.007 -0.0019 179.9987 -0.0004 -0.0009 -180.0 -0.0008 -180.006 180.0054 0.0002 0.0002 -180.0008 -179.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 639.5518000000004 AuxInfo=1/0/N:13,15,9,18,19,11,8,12,16,17,14,10,5,6,1,3,4,2,7/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/rA:21BrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s9;s2s10;s11;s3s12;s4s14s16;s5s13;s6s15s18;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.646878 0.000000 3.343745 5.803377 0.000000 5.776702 3.395912 3.335299 0.000000 5.663799 9.067578 8.813807 10.159914 0.000000 7.694334 8.286680 10.203823 10.457077 3.449000 0.000000 5.126511 3.140589 6.023721 5.312084 5.996808 5.265316 0.000000 2.877389 4.176170 4.198094 4.723955 5.445217 6.080223 2.261381 0.000000 3.433991 5.031951 5.505196 6.105625 4.147757 4.702873 2.261425 1.425610 0.000000 4.170020 2.841111 4.671340 4.151798 6.382630 6.305290 1.361969 1.391497 2.249792 0.000000 4.773847 4.493336 6.428349 6.343995 4.647305 4.113155 1.362137 2.249663 1.391335 2.192208 0.000000 1.909210 4.738519 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1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S 1.21510 0.79874 1.34634 0.95670 1.35542 0.47999 0.17857 0.53207 0.00390 0.00728 0.01648 1.21535 0.79776 1.37265 0.91834 1.36002 0.47741 0.15442 0.52632 0.02204 0.00749 0.01671 1.21611 0.79444 1.15856 1.13021 1.35923 0.33748 0.31449 0.53924 0.00668 0.00471 0.01531 1.21625 0.79527 0.92634 1.36443 1.35665 0.16266 0.48567 0.53623 0.00592 0.00635 0.01492 1.21423 0.79638 1.16011 1.14257 1.36133 0.32927 0.33314 0.54134 0.01673 0.00974 0.01694 1.21464 0.79520 0.98568 1.31903 1.35753 0.19422 0.46527 0.53781 0.00936 0.01543 0.01658 1.13223 0.85937 0.94917 0.87938 0.99534 1.22104 1.26137 0.13797 0.32590 0.44058 1.17417 0.81375 0.75122 0.37104 0.92664 0.91182 0.84400 -0.08737 -0.31838 0.20639 1.17419 0.81377 0.75274 0.38112 0.91813 0.92719 0.83400 -0.12765 -0.13638 0.22719 1.17424 0.81370 0.76940 0.24845 0.87160 0.86867 0.86902 -0.15351 -0.03119 0.17413 1.17428 0.81373 0.77359 0.28674 0.86023 0.88787 0.85297 -0.05777 0.03592 0.19448 1.17437 0.81386 0.72473 0.81137 0.91862 0.80573 0.84788 0.13636 -0.05492 0.26353 1.17433 0.81388 0.75256 0.54213 0.89489 0.96798 0.76814 -0.02397 0.20252 0.19879 1.17431 0.81393 0.72096 0.80109 0.91905 0.81809 0.86428 0.13748 -0.06962 0.26864 1.17427 0.81402 0.74745 0.54168 0.89808 0.95926 0.80100 -0.01601 0.17545 0.20970 1.17438 0.81390 0.72959 0.72639 0.86230 0.85326 0.86096 -0.02293 -0.04512 0.24740 1.17439 0.81391 0.73116 0.72681 0.80462 0.91719 0.85166 -0.03426 -0.06619 0.24523 1.17439 0.81394 0.73529 0.71682 0.86893 0.86302 0.84683 0.02030 -0.07553 0.26577 1.17441 0.81395 0.73936 0.70222 0.81687 0.92063 0.83478 -0.03459 -0.05722 0.26115 0.51163 0.20372 0.50981 0.19771 -0.0862 -0.2086 -0.0016 0.2257 -166.8482 -156.4046 -165.5981 -1.2521 0.0131 -0.0036 -3.8979 6.5457 -2.6478 -1.2521 0.0131 -0.0036 32.6388 -66.0627 0.0803 28.0747 -35.3067 -0.0384 21.6626 -25.9735 -0.0045 0.0475 -11090.8980 -3427.8100 -215.7902 -103.2053 0.1596 -40.2769 -0.0071 -0.4272 0.1175 -2367.9994 -1997.2943 -669.7517 -0.0260 0.0296 -22.7704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 639.5518000000004 AuxInfo=1/0/N:13,15,9,18,19,11,8,12,16,17,14,10,5,6,1,3,4,2,7/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/rA:21BrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s9;s2s10;s11;s3s12;s4s14s16;s5s13;s6s15s18;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.745786 0.000000 3.392753 5.889450 0.000000 5.866043 3.441315 3.390598 0.000000 5.773450 9.214465 8.968053 10.330792 0.000000 7.812973 8.422882 10.362242 10.622066 3.477544 0.000000 5.236099 3.164148 6.131915 5.387552 6.125642 5.368079 0.000000 2.901244 4.247248 4.241240 4.787787 5.549862 6.194916 2.347059 0.000000 3.475927 5.122010 5.586681 6.205624 4.212881 4.779318 2.347865 1.464973 0.000000 4.230340 2.877845 4.731131 4.200800 6.501400 6.421280 1.408199 1.427074 2.305490 0.000000 4.846336 4.566378 6.527694 6.443136 4.719843 4.178994 1.415624 2.306940 1.425059 2.242339 0.000000 1.943389 4.803653 2.916879 4.269939 6.287701 7.445388 3.654956 1.413364 2.671188 2.435135 3.713188 0.000000 3.532918 6.533976 6.329252 7.448186 2.883441 4.281086 3.658661 2.666960 1.412852 3.710692 2.435506 3.499791 0.000000 4.816698 1.932530 4.265302 2.903720 7.873147 7.762673 2.484042 2.495339 3.661144 1.400453 3.599921 2.873475 5.041385 0.000000 5.951755 5.581102 7.898207 7.781090 4.279550 2.882165 2.486474 3.659067 2.492668 3.594296 1.395881 5.041424 2.878632 4.898603 0.000000 2.944562 4.297499 1.943032 2.941061 7.696820 8.644420 4.189625 2.449570 3.888912 2.788125 4.662045 1.418752 4.877327 2.475584 6.051214 0.000000 4.285279 2.970652 2.933427 1.938925 8.393731 8.783513 3.738370 2.848862 4.273083 2.408287 4.618578 2.476988 5.510571 1.418964 5.993439 1.433398 0.000000 4.909700 7.286792 7.728344 8.638066 1.950350 2.959316 4.178089 3.871787 2.432643 4.643537 2.769785 4.866942 1.411475 6.036827 2.467204 6.210431 6.704110 0.000000 5.957816 6.887610 8.416511 8.786234 2.957268 1.946088 3.731369 4.258162 2.833461 4.602302 2.392135 5.499632 2.471429 5.982586 1.413496 6.706104 6.910259 1.425131 0.000000 2.870072 7.187557 6.017707 7.631529 2.952443 5.129765 4.534536 3.031636 2.187683 4.310563 3.438851 3.428166 1.090692 5.523577 3.969133 4.846485 5.731875 2.170625 3.454724 0.000000 6.956521 5.563873 8.661740 8.161129 5.149620 2.986282 2.778319 4.475812 3.480621 4.103830 2.177381 5.886722 3.970373 5.259809 1.091800 6.759320 6.497366 3.465126 2.192352 5.060916 0.000000 0.1775620 0.0559558 0.0425476 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= 198 198 198 198 198 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 6328 NPrTT= 30205 LenC2= 6065 LenP2D= 20318. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 2.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -613.030868535881 -613.062159564144 -0.031291028262 -613.188669755763 -0.126510191620 -613.197496982328 -0.008827226565 -613.221039160947 -0.023542178619 -613.222002259526 -0.000963098579 -613.222159220169 -0.000156960642 -613.222164489463 -0.000005269294 -613.222167090983 -0.000002601521 -613.222167287102 -0.000000196119 -613.222167307839 -0.000000020736 -613.222167309897 -0.000000002059 -613.222167310328 -0.000000000431 -613.222167310316 0.000000000012 -613.222167310347 -0.000000000030 -613.222167310 15 5.583152802623e+02 -3.639167077047e+03 1.345753012805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216242. IVT= 140992 IEndB= 140992 NGot= 939524096 MDV= 737368055 LenX= 737368055 LenY= 737327614 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.39029783e-02 -8.20515624e-02 -6.26349130e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.004674348 0.011459851 0.000019480 -0.002841680 -0.013089142 -0.000005570 -0.005598040 0.005966595 0.000049415 -0.007991074 -0.001867319 0.000030137 0.014103398 0.011303497 -0.000003042 0.017028864 -0.004541183 -0.000011853 -0.005729618 -0.050473085 -0.000020761 -0.014167890 0.028834851 0.000058933 0.018494108 0.026723247 -0.000001196 -0.022044751 -0.004716688 0.000023811 0.029802997 -0.005839639 -0.000011523 0.004328301 -0.001504407 -0.000051668 -0.003613632 0.001567614 0.000005260 0.008443296 -0.003214334 0.000051669 -0.010842520 -0.004172476 -0.000014074 -0.002262078 0.021298298 -0.000089773 -0.016548391 -0.015893582 -0.000063369 -0.009173682 0.012683469 0.000014061 0.002619448 -0.014333529 0.000020227 -0.000951259 0.004349234 0.000002224 0.002269856 -0.004541271 -0.000002389 0.050473085 0.011915467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.234462363402 -613.234494427374 -0.000032063972 -613.234492931736 0.000001495638 -613.234519757883 -0.000026826147 -613.234521147041 -0.000001389158 -613.234521186409 -0.000000039368 -613.234521197217 -0.000000010808 -613.234521197551 -0.000000000334 -613.234521197654 -0.000000000104 -613.234521197647 0.000000000008 -613.234521198 10 5.573125965853e+02 -3.602245218661e+03 1.327964830498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216242. IVT= 140992 IEndB= 140992 NGot= 939524096 MDV= 737368055 LenX= 737368055 LenY= 737327614 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.865172 -10.016750 -10.011616 -10.009686 -10.008618 -10.006906 -10.006752 -10.000789 -9.995628 -9.975962 -9.966804 -9.956863 -9.955663 -1.058477 -0.863273 -0.845318 -0.815606 -0.799026 -0.785561 -0.777067 -0.770348 -0.768153 -0.734127 -0.712521 -0.694709 -0.683057 -0.620454 -0.601150 -0.578572 -0.562124 -0.512859 -0.505303 -0.486702 -0.455570 -0.450827 -0.442247 -0.436418 -0.426934 -0.419346 -0.394796 -0.394738 -0.384742 -0.373589 -0.371253 -0.363245 -0.345565 -0.343466 -0.318907 -0.304783 -0.301548 -0.295889 -0.293047 -0.286914 -0.285583 -0.284488 -0.273934 -0.260651 -0.259842 -0.251669 -0.247677 -0.233530 -0.228423 -0.117006 -0.110586 -0.088036 -0.083331 -0.078245 -0.069798 -0.051484 -0.048071 -0.043904 -0.038930 0.009889 0.020128 0.027034 0.028379 0.031471 0.037138 0.038106 0.038836 0.042336 0.046026 0.050462 0.056355 0.058505 0.061968 0.064177 0.069110 0.076574 0.080987 0.083161 0.090739 0.092831 0.107973 0.136332 0.148221 0.152931 0.168156 0.170786 0.198216 0.204827 0.224167 0.232612 0.245912 0.247209 0.261439 0.273308 0.278889 0.295429 0.298733 0.313766 0.319706 0.323213 0.338250 0.339767 0.340478 0.345125 0.347730 0.351110 0.352113 0.356530 0.360622 0.364791 0.365712 0.372472 0.373408 0.379506 0.394980 0.397501 0.402735 0.403660 0.407531 0.412966 0.422477 0.431580 0.436940 0.438747 0.447634 0.449516 0.451593 0.466625 0.469766 0.472715 0.476047 0.477901 0.488003 0.496578 0.510130 0.527667 0.544937 0.557427 0.559209 0.577678 0.607737 0.635649 0.653385 0.686658 0.702205 0.740122 0.758468 0.762771 0.825047 0.827802 0.847190 0.865132 0.912609 0.929917 0.959070 0.985556 0.993389 1.003025 1.012441 1.048898 1.091061 1.109409 1.111512 1.152244 1.220187 1.294278 1.362835 1.747671 6.563107 7.505696 8.245335 8.705636 8.870547 9.403328 22.209728 22.388286 22.481272 22.507400 22.521894 22.562663 22.592474 22.646882 22.663803 22.682000 22.756882 22.783784 41.506847 29.115322 15.952463 15.957222 15.956242 15.957021 15.952763 15.955713 15.957371 15.956987 15.951989 15.952115 15.953310 15.953533 2.471567 1.341434 1.385864 0.963487 1.083037 0.955875 0.827919 0.784076 0.677236 1.194779 1.408116 1.540259 1.515106 1.484890 1.716304 1.532286 1.524799 1.355216 1.591547 1.257607 1.469067 1.262272 1.221715 1.283634 1.343093 1.113027 1.517487 0.976458 1.229732 1.181468 1.292999 1.277018 0.897995 1.820277 1.060969 0.868948 0.763563 0.983676 0.767644 0.751536 0.781030 0.781553 0.773784 0.778004 0.924534 0.813255 1.012966 1.274781 1.250362 1.374948 1.498598 1.386587 1.592956 1.430804 1.703221 1.610690 1.642255 1.592163 1.511060 0.404273 0.550317 0.331494 0.210267 0.572982 0.466187 0.552543 1.195656 0.354146 0.429792 0.379866 0.374241 0.295212 0.779249 0.351931 0.652465 0.401867 0.504526 0.637658 0.923572 1.341476 2.257544 1.469128 1.425951 1.210568 1.766813 1.413167 1.073360 1.385703 1.418232 1.548285 1.475803 1.227403 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-0.16604 -0.14275 0.61444 1.29363 0.94549 -1.58017 1.36247 -0.26761 0.74508 1.24444 -0.00661 -0.52773 -0.88449 0.66579 -2.93057 3.31514 0.21643 0.28071 0.40573 -0.27002 0.56618 -0.23271 0.07045 -0.05231 -0.09364 -0.01582 -0.09944 -0.11832 0.12991 -0.04046 0.00167 0.04909 0.05393 0.09866 -0.11530 0.00050 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S 1.21616 0.79525 1.34128 0.95125 1.35759 0.48745 0.18685 0.53824 0.00415 0.00636 0.01669 1.21650 0.79404 1.37077 0.91030 1.36153 0.48510 0.16088 0.53248 0.02147 0.00723 0.01685 1.21677 0.79391 1.15660 1.12657 1.35998 0.33905 0.31601 0.53964 0.00633 0.00510 0.01507 1.21690 0.79496 0.92152 1.36373 1.35725 0.16402 0.48668 0.53615 0.00554 0.00647 0.01465 1.21564 0.79122 1.14378 1.14700 1.36127 0.33050 0.34776 0.54707 0.01649 0.00938 0.01742 1.21598 0.79068 0.97047 1.32207 1.35805 0.19750 0.47494 0.54260 0.00913 0.01502 0.01686 1.13239 0.85922 0.95674 0.90942 0.97333 1.17955 1.26520 0.17946 0.32694 0.45185 1.17425 0.81382 0.74854 0.41525 0.91013 0.89553 0.83486 -0.09305 -0.32430 0.21304 1.17427 0.81383 0.75037 0.42032 0.90162 0.91101 0.82535 -0.12972 -0.15407 0.23145 1.17434 0.81375 0.76623 0.31939 0.85815 0.84871 0.85666 -0.15220 -0.03761 0.18494 1.17438 0.81377 0.77100 0.34409 0.84469 0.86753 0.84296 -0.05954 0.02624 0.20319 1.17443 0.81388 0.72598 0.81054 0.90870 0.79220 0.84383 0.09734 -0.04317 0.26173 1.17435 0.81391 0.75234 0.55532 0.88844 0.96441 0.76813 -0.02438 0.19065 0.20352 1.17437 0.81395 0.72240 0.79986 0.91028 0.80283 0.85699 0.10895 -0.05069 0.26661 1.17429 0.81404 0.74785 0.55450 0.89284 0.95585 0.79679 -0.01249 0.16536 0.21344 1.17444 0.81395 0.73015 0.73813 0.85094 0.83722 0.85305 -0.01823 -0.01422 0.25241 1.17446 0.81396 0.73140 0.74430 0.79509 0.89839 0.84318 -0.02051 -0.03545 0.25088 1.17447 0.81396 0.73678 0.72229 0.85281 0.84564 0.83816 0.01889 -0.05126 0.26445 1.17449 0.81398 0.73996 0.71205 0.79912 0.90461 0.82654 -0.00775 -0.04956 0.26137 0.50773 0.20851 0.50584 0.20371 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Br Br Br Br O C C C C C C C C C C C C H H 0.098714 0.122848 0.124958 0.132130 0.072463 0.086697 -0.234095 0.411935 0.255561 0.367616 0.171693 -0.385463 -0.286697 -0.405545 -0.302473 -0.217835 -0.195697 -0.216202 -0.174824 0.283762 0.290454 0.00000 -7.01348833e-02 -4.39522586e-02 -6.05260254e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1783 -0.1117 -0.0002 0.2104 -165.6868 -156.7917 -166.5611 -1.5185 0.0011 0.0011 -2.6736 6.2215 -3.5479 -1.5185 0.0011 0.0011 29.7290 -66.3293 0.0153 28.1896 -36.0241 -0.0026 21.6654 -26.1088 0.0010 0.0002 -11386.8720 -3526.5060 -217.8284 -111.1707 0.0538 -46.4118 -0.1568 0.0192 -0.2015 -2436.8439 -2065.6876 -689.6513 -0.0416 0.0234 -24.7553 0 -613.2345212 9.526E-9 2.492E-4 -1.9877392,4.6255354,-2.6377962,-1.1289907,0.0008322,0.0008061 C01 [X(C12H2Br6O1)] -0.0701349 -0.0439523 -0.0000605 @ 0.000216690 0.000125661 0.000002066 0.000077505 -0.000113472 0.000003137 -0.000311578 -0.000261095 0.000002742 -0.000051331 0.000300560 0.000002375 -0.000054658 -0.000015580 -0.000000509 -0.000077067 0.000018756 -0.000000487 -0.000321776 -0.000157779 0.000001927 0.000561326 -0.000564593 -0.000004565 -0.000664763 -0.000840795 0.000003956 0.000261384 0.000473490 0.000005700 0.000119372 0.000886829 -0.000003748 -0.000022516 0.000135352 -0.000003771 0.000094559 0.000281896 0.000000744 0.000003373 -0.000179311 -0.000007448 -0.000043492 -0.000293208 0.000000250 -0.000147864 -0.000184669 -0.000002767 0.000003959 0.000212134 -0.000001326 0.000193156 -0.000169322 0.000001042 0.000223751 0.000323274 0.000001017 0.000010138 -0.000040877 0.000000103 -0.000070168 0.000062748 -0.000000439 639.5518000000004 AuxInfo=1/0/N:13,15,9,18,19,11,8,12,16,17,14,10,5,6,1,3,4,2,7/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/rA:21BrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s9;s2s10;s11;s3s12;s4s14s16;s5s13;s6s15s18;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000119363 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H2Br6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 639.5518000000004 0 1 AuxInfo=1/0/N:13,15,9,18,19,11,8,12,16,17,14,10,5,6,1,3,4,2,7/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/rA:21BrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s9;s2s10;s11;s3s12;s4s14s16;s5s13;s6s15s18;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11670.inp" -scrdir="/scratch/" chk=000119363-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 000119363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 79 79 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000935 0.000250 0.005518 0.001371 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.872471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.7332853413 200 434 200 62 62 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 21 21 21 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 0 639.5518000000004 AuxInfo=1/0/N:13,15,9,18,19,11,8,12,16,17,14,10,5,6,1,3,4,2,7/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/rA:21BrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s9;s2s10;s11;s3s12;s4s14s16;s5s13;s6s15s18;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.745786 0.000000 3.392753 5.889450 0.000000 5.866043 3.441315 3.390598 0.000000 5.773450 9.214464 8.968053 10.330792 0.000000 7.812973 8.422881 10.362241 10.622066 3.477544 0.000000 5.236098 3.164147 6.131915 5.387551 6.125642 5.368079 0.000000 2.901244 4.247247 4.241240 4.787787 5.549862 6.194915 2.347058 0.000000 3.475927 5.122010 5.586681 6.205624 4.212881 4.779318 2.347865 1.464973 0.000000 4.230340 2.877845 4.731131 4.200801 6.501400 6.421280 1.408198 1.427074 2.305490 0.000000 4.846336 4.566378 6.527695 6.443136 4.719843 4.178994 1.415625 2.306940 1.425059 2.242339 0.000000 1.943389 4.803653 2.916879 4.269939 6.287700 7.445388 3.654955 1.413364 2.671188 2.435135 3.713188 0.000000 3.532919 6.533977 6.329252 7.448187 2.883440 4.281086 3.658662 2.666961 1.412853 3.710692 2.435506 3.499791 0.000000 4.816697 1.932530 4.265303 2.903721 7.873146 7.762672 2.484041 2.495338 3.661144 1.400453 3.599921 2.873475 5.041385 0.000000 5.951755 5.581102 7.898208 7.781090 4.279549 2.882165 2.486474 3.659067 2.492668 3.594296 1.395881 5.041425 2.878632 4.898603 0.000000 2.944562 4.297499 1.943032 2.941061 7.696820 8.644420 4.189624 2.449570 3.888912 2.788125 4.662046 1.418753 4.877328 2.475584 6.051214 0.000000 4.285278 2.970652 2.933426 1.938926 8.393730 8.783513 3.738370 2.848862 4.273083 2.408288 4.618579 2.476987 5.510571 1.418965 5.993440 1.433397 0.000000 4.909701 7.286792 7.728344 8.638067 1.950350 2.959315 4.178089 3.871787 2.432643 4.643536 2.769785 4.866943 1.411475 6.036826 2.467204 6.210432 6.704111 0.000000 5.957817 6.887610 8.416511 8.786234 2.957268 1.946087 3.731370 4.258162 2.833462 4.602302 2.392135 5.499632 2.471429 5.982586 1.413495 6.706105 6.910260 1.425132 0.000000 2.870073 7.187557 6.017707 7.631530 2.952442 5.129764 4.534536 3.031636 2.187683 4.310563 3.438850 3.428167 1.090692 5.523577 3.969132 4.846486 5.731875 2.170625 3.454724 0.000000 6.956521 5.563873 8.661740 8.161129 5.149620 2.986282 2.778320 4.475812 3.480621 4.103830 2.177381 5.886722 3.970373 5.259809 1.091800 6.759320 6.497367 3.465126 2.192352 5.060916 0.000000 C12H2Br6O 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 0 639.5518000000004 AuxInfo=1/0/N:13,15,9,18,19,11,8,12,16,17,14,10,5,6,1,3,4,2,7/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/rA:21BrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s9;s2s10;s11;s3s12;s4s14s16;s5s13;s6s15s18;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.1775620 0.0559558 0.0425476 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= 6328 NPrTT= 30205 LenC2= 6065 LenP2D= 20318. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 2.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -613.064164400579 -613.091213401708 -0.027049001129 -613.198851593349 -0.107638191641 -613.208536176916 -0.009684583567 -613.233405656802 -0.024869479886 -613.234319266140 -0.000913609338 -613.234499747731 -0.000180481591 -613.234505084731 -0.000005337000 -613.234507774726 -0.000002689995 -613.234507996748 -0.000000222022 -613.234508022429 -0.000000025680 -613.234508025412 -0.000000002983 -613.234508025902 -0.000000000491 -613.234508025920 -0.000000000017 -613.234508025900 0.000000000020 -613.234508026 15 5.573126733181e+02 -3.602245358391e+03 1.327964891706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216554. IVT= 141304 IEndB= 141304 NGot= 939524096 MDV= 737367743 LenX= 737367743 LenY= 737327302 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523682 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206081999. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.30D-14 1.52D-09 XBig12= 9.59D+02 1.74D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.30D-14 1.52D-09 XBig12= 1.96D+02 1.96D+00. 63 vectors produced by pass 2 Test12= 1.30D-14 1.52D-09 XBig12= 3.51D+00 2.77D-01. 63 vectors produced by pass 3 Test12= 1.30D-14 1.52D-09 XBig12= 8.70D-03 1.07D-02. 63 vectors produced by pass 4 Test12= 1.30D-14 1.52D-09 XBig12= 3.51D-06 1.47D-04. 26 vectors produced by pass 5 Test12= 1.30D-14 1.52D-09 XBig12= 8.41D-10 2.94D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 1.52D-09 XBig12= 1.57D-13 4.70D-08. 2 vectors produced by pass 7 Test12= 1.30D-14 1.52D-09 XBig12= 7.35D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 346 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.863 2.021 276.405 -0.002 -0.022 79.958 700.583 9.020 554.051 -0.003 -0.047 114.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1775.500S 2017-08-25T16:49:17.000+02:00 -18.86517 -10.01675 -10.01161 -10.00969 -10.00862 -10.00690 -10.00675 -10.00079 -9.99562 -9.97596 -9.96680 -9.95686 -9.95566 -1.05848 -0.86327 -0.84532 -0.81561 -0.79903 -0.78556 -0.77707 -0.77035 -0.76815 -0.73413 -0.71252 -0.69471 -0.68306 -0.62045 -0.60115 -0.57857 -0.56212 -0.51286 -0.50530 -0.48670 -0.45557 -0.45083 -0.44225 -0.43642 -0.42693 -0.41935 -0.39480 -0.39473 -0.38474 -0.37359 -0.37125 -0.36324 -0.34557 -0.34347 -0.31891 -0.30478 -0.30155 -0.29589 -0.29305 -0.28691 -0.28558 -0.28449 -0.27394 -0.26065 -0.25984 -0.25167 -0.24768 -0.23353 -0.22842 -0.11700 -0.11059 -0.08803 -0.08333 -0.07825 -0.06980 -0.05148 -0.04807 -0.04390 -0.03893 0.00989 0.02013 0.02703 0.02837 0.03147 0.03714 0.03810 0.03884 0.04234 0.04601 0.05046 0.05635 0.05851 0.06197 0.06417 0.06911 0.07658 0.08097 0.08316 0.09073 0.09283 0.10798 0.13633 0.14822 0.15292 0.16816 0.17079 0.19821 0.20482 0.22417 0.23261 0.24592 0.24723 0.26143 0.27335 0.27889 0.29543 0.29874 0.31376 0.31972 0.32321 0.33824 0.33976 0.34048 0.34511 0.34772 0.35111 0.35211 0.35653 0.36062 0.36478 0.36571 0.37247 0.37339 0.37952 0.39499 0.39750 0.40274 0.40366 0.40753 0.41299 0.42247 0.43158 0.43693 0.43877 0.44763 0.44951 0.45155 0.46661 0.46977 0.47272 0.47605 0.47790 0.48801 0.49657 0.51012 0.52767 0.54493 0.55743 0.55921 0.57767 0.60773 0.63564 0.65339 0.68664 0.70218 0.74013 0.75845 0.76276 0.82504 0.82781 0.84719 0.86512 0.91262 0.92992 0.95908 0.98556 0.99340 1.00302 1.01244 1.04892 1.09106 1.10940 1.11152 1.15225 1.22020 1.29428 1.36284 1.74767 6.56311 7.50569 8.24533 8.70563 8.87055 9.40333 22.20973 22.38829 22.48127 22.50740 22.52190 22.56267 22.59248 22.64688 22.66381 22.68200 22.75689 22.78379 41.50685 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 Br Br Br Br Br Br O C C C C C C C C C C C C H H 0.098755 0.122888 0.124951 0.132103 0.072455 0.086686 -0.234090 0.411951 0.255578 0.367675 0.171724 -0.385552 -0.286685 -0.405778 -0.302476 -0.217847 -0.195505 -0.216127 -0.174897 0.283741 0.290452 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Br Br Br Br O C C C C C C C C C C C C 0.098755 0.122888 0.124951 0.132103 0.072455 0.086686 -0.234090 0.411951 0.255578 0.367675 0.171724 -0.385552 -0.002944 -0.405778 -0.012025 -0.217847 -0.195505 -0.216127 -0.174897 0.00000 7.16132504e-02 4.14963937e-02 -6.00961973e-05 4.21862903e+02 2.02138430e+00 2.76404528e+02 -1.81502029e-03 -2.15705730e-02 7.99578032e+01 -3.3212 -2.4921 -0.0005 -0.0003 -0.0003 1.7658 26.1265 28.8556 43.8768 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 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 26.1256 28.8547 43.8763 56.9913 62.3249 108.5871 128.1047 134.7094 139.9997 144.8747 148.9597 160.2819 173.9982 208.5859 216.3217 242.7877 284.6406 306.9974 345.8252 372.2169 385.4686 392.6343 436.6431 503.9172 582.1421 582.3501 613.4379 619.8434 638.6620 651.8565 689.0864 714.8329 735.5340 766.4173 818.4653 863.5319 868.9504 896.5464 897.4636 1012.1033 1077.5566 1129.2862 1170.3983 1212.5453 1231.4825 1280.5256 1334.8694 1352.1779 1363.8702 1387.9586 1433.3534 1527.9949 1571.9946 1572.0694 1621.1405 3187.3041 3196.8981 46.3253 53.0539 74.1298 16.0507 44.3175 67.3866 56.5043 56.6771 8.2288 77.9128 8.6857 35.4422 48.6028 68.2106 68.3861 9.2380 14.9069 10.2441 14.8939 11.4248 10.1980 8.6691 3.1193 10.7314 8.5483 11.7536 11.6350 9.2514 9.1924 9.8253 9.1994 5.0302 12.7448 7.9582 7.7324 11.3287 1.4394 1.4642 12.5530 9.6099 1.9032 9.9355 9.3791 6.8947 1.3128 10.9458 7.9188 9.2959 6.5753 5.8595 4.2269 11.1139 11.1886 10.0101 9.5511 1.0939 1.0928 0.0186 0.0260 0.0841 0.0307 0.1014 0.4681 0.5463 0.6060 0.0950 0.9635 0.1136 0.5365 0.8670 1.7485 1.8855 0.3208 0.7116 0.5688 1.0495 0.9326 0.8928 0.7874 0.3504 1.6056 1.7068 2.3485 2.5796 2.0942 2.2091 2.4598 2.5737 1.5144 4.0625 2.7542 3.0519 4.9772 0.6404 0.6934 5.9571 5.7999 1.3020 7.4653 7.5697 5.9726 1.1731 10.5748 8.3136 10.0140 7.2063 6.6507 5.1165 15.2884 16.2903 14.5758 14.7891 6.5473 6.5804 0.0002 0.0002 0.0007 0.0070 0.0187 0.0086 0.5074 0.2525 0.2077 0.0574 0.2175 0.1819 0.0038 0.1406 0.0548 1.0372 0.8916 0.9060 10.1557 0.4432 3.0601 4.8464 12.5125 19.4397 3.4544 1.4010 0.9292 5.4002 0.3086 22.3574 5.0525 0.2862 50.7730 0.1073 29.5996 20.7906 15.4067 27.0623 72.3112 102.0799 61.4897 6.0556 17.7868 71.3974 8.2116 151.1554 132.1508 8.2093 67.0127 107.0937 53.5698 1.5124 43.6377 5.6016 17.6012 1.2582 1.6257 35 35 35 35 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.00 0.00 0.44 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