Gaussian 09 GINC-KIMIK2019 CBGUSER 000183018 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 531.1961999999999 0 1 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,16,12,8,4,3,2,1,5,7,6/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:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s5s8;s9;s10;s11;s1s12;s2s13s16;s3s14;s4s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32279.inp" -scrdir="/scratch/" chk=000183018.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 18 16 17 18 19 12 8 10 9 11 9 12 13 11 14 15 16 17 20 18 21 19 22 17 19 1.8935 1.8998 1.8982 1.8981 1.7007 1.3958 1.398 1.3942 1.3997 1.4111 1.3993 1.393 1.4132 1.3921 1.3915 1.4085 1.4022 1.0942 1.4043 1.0942 1.4046 1.0938 1.4004 1.3979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 9 7 7 8 6 6 11 7 7 10 5 5 8 9 9 17 10 10 18 11 11 19 1 1 12 2 2 13 3 3 14 4 4 15 6 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 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 17 20 20 18 21 21 19 22 22 12 17 17 13 16 16 14 19 19 15 18 18 113.8684 114.2435 123.3577 116.2238 120.4184 122.741 116.3983 120.8607 122.976 116.2096 120.8144 122.8134 116.2725 120.9141 118.0612 122.8743 119.0644 118.3061 119.9264 121.7675 118.2293 120.0033 121.7675 118.2001 120.0941 121.7057 120.3646 119.9498 119.6856 117.6882 120.6471 121.6647 118.0515 121.0173 120.9312 118.0465 121.0427 120.9109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 5 5 8 8 9 9 20 20 10 10 21 21 11 11 22 22 1 1 12 12 3 3 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 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 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 5 16 5 16 17 20 17 20 7 15 7 15 18 21 18 21 19 22 19 22 1 17 1 17 2 16 2 16 3 19 3 19 4 18 4 18 2 13 2 13 4 15 4 15 0.0246 -179.98 -0.0252 179.9773 -0.0168 179.9881 0.0161 -179.9854 -0.0039 179.991 -179.9992 -0.0043 0.0047 -179.9897 -179.9997 0.0059 179.9952 0.0049 0.0 -179.9902 0.0054 -179.9931 -179.9971 0.0043 179.994 -0.0055 -0.0036 179.9969 179.9998 -0.0004 -0.0016 179.9982 -0.0043 -179.9974 179.9898 -0.0032 -179.9931 0.0026 -0.003 179.9927 -179.9984 0.0002 0.0011 179.9997 179.9993 -0.0018 -0.0005 179.9984 0.0014 -179.9941 179.9945 -0.001 0.0 -179.9989 -179.9987 0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 7260 NPrTT= 35327 LenC2= 6706 LenP2D= 22085. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 2.98D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01732 0.01871 0.01947 0.01961 0.01987 0.02001 0.02010 0.02021 0.02044 0.02052 0.02060 0.02073 0.02080 0.02082 0.02106 0.02112 0.02127 0.02130 0.02143 0.14783 0.16000 0.16001 0.16013 0.18289 0.18341 0.18604 0.19645 0.23321 0.23712 0.23991 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25040 0.27074 0.30109 0.31200 0.34329 0.34351 0.34460 0.37579 0.41730 0.41968 0.42409 0.43493 0.43821 0.44682 0.45231 0.45425 0.45673 0.46077 0.46180 0.46318 0.46600 0.47801 0.51679 RFO step: Lambda=-8.67591209D-06. 1 2 3 0.00119303 0.00000192 0.00000000 0.00000094 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.65977 3.67829 3.67601 3.67686 3.39646 2.67165 2.68215 2.67712 2.67987 2.67403 2.66205 2.64484 2.67304 2.64613 2.64614 2.68596 2.66657 2.06384 2.67241 2.06493 2.67204 2.06473 2.67736 2.67381 2.01791 2.02134 2.13539 2.06302 2.08477 2.12951 2.04550 2.10818 2.13273 2.05029 2.10016 2.12950 2.05473 2.09896 2.05375 2.12425 2.10519 2.08650 2.07994 2.11674 2.08974 2.07950 2.11395 2.09010 2.08028 2.11281 2.08845 2.12265 2.07208 2.04494 2.12860 2.10964 2.05523 2.13461 2.09335 2.05356 2.13557 2.09405 0.00024 -3.14139 -0.00024 3.14139 -0.00021 3.14140 0.00021 -3.14140 -0.00002 3.14155 -3.14157 0.00000 0.00003 -3.14155 3.14159 0.00001 3.14156 -0.00003 -0.00001 3.14159 0.00001 -3.14156 3.14157 0.00000 3.14155 -0.00003 -0.00001 3.14159 -3.14156 0.00002 0.00001 -3.14159 0.00000 -3.14158 3.14158 -0.00001 -3.14157 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14159 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00010 0.00003 0.00013 0.00013 0.00053 -0.00039 0.00031 0.00008 0.00005 -0.00002 0.00020 0.00014 -0.00042 0.00025 0.00028 0.00044 0.00013 -0.00008 0.00027 -0.00010 0.00027 -0.00011 0.00041 0.00050 0.00015 0.00011 -0.00006 0.00042 -0.00037 -0.00008 0.00004 0.00004 -0.00005 0.00002 0.00003 -0.00007 0.00008 -0.00001 -0.00073 0.00011 0.00062 0.00025 -0.00014 -0.00011 0.00018 -0.00014 -0.00004 0.00019 -0.00014 -0.00005 0.00073 -0.00019 -0.00055 0.00004 -0.00004 0.00000 -0.00017 0.00037 -0.00020 -0.00017 0.00036 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00011 -0.00016 -0.00014 0.00115 -0.00006 0.00007 0.00008 0.00001 0.00008 -0.00029 -0.00005 0.00001 -0.00007 -0.00005 -0.00041 0.00000 0.00000 -0.00008 0.00001 -0.00009 0.00001 -0.00004 -0.00011 -0.00021 -0.00019 0.00015 0.00020 -0.00035 0.00004 -0.00011 0.00007 0.00010 -0.00015 0.00005 0.00011 -0.00011 0.00001 -0.00014 -0.00038 0.00052 -0.00004 0.00002 0.00001 -0.00009 0.00006 0.00003 -0.00008 0.00006 0.00002 -0.00011 0.00035 -0.00024 -0.00004 0.00001 0.00003 0.00004 -0.00009 0.00005 0.00002 -0.00009 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00091 -0.00005 0.00045 0.00052 0.00329 -0.00095 0.00080 0.00033 0.00016 0.00006 0.00007 0.00022 -0.00101 0.00044 0.00052 0.00075 0.00025 -0.00021 0.00054 -0.00028 0.00052 -0.00030 0.00075 0.00100 0.00021 0.00013 0.00001 0.00198 -0.00199 -0.00022 0.00010 0.00013 -0.00005 0.00003 0.00002 -0.00007 0.00030 -0.00024 -0.00346 0.00027 0.00319 0.00095 -0.00056 -0.00039 0.00064 -0.00063 -0.00001 0.00069 -0.00060 -0.00009 0.00332 -0.00090 -0.00243 0.00032 -0.00047 0.00015 -0.00063 0.00124 -0.00061 -0.00069 0.00119 -0.00050 -0.00005 -0.00004 0.00005 0.00004 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00119 -0.00016 0.00029 0.00038 0.00444 -0.00102 0.00087 0.00041 0.00018 0.00014 -0.00022 0.00016 -0.00100 0.00037 0.00047 0.00034 0.00024 -0.00021 0.00045 -0.00027 0.00043 -0.00029 0.00071 0.00089 -0.00001 -0.00006 0.00016 0.00218 -0.00234 -0.00018 -0.00002 0.00020 0.00005 -0.00012 0.00007 0.00004 0.00019 -0.00023 -0.00360 -0.00011 0.00371 0.00091 -0.00054 -0.00037 0.00054 -0.00057 0.00003 0.00060 -0.00054 -0.00006 0.00321 -0.00055 -0.00266 0.00029 -0.00046 0.00018 -0.00059 0.00115 -0.00056 -0.00067 0.00110 -0.00043 -0.00006 -0.00004 0.00006 0.00004 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 3.65858 3.67813 3.67630 3.67724 3.40090 2.67064 2.68302 2.67753 2.68005 2.67416 2.66184 2.64500 2.67204 2.64650 2.64661 2.68630 2.66682 2.06364 2.67286 2.06466 2.67247 2.06444 2.67807 2.67470 2.01790 2.02128 2.13555 2.06520 2.08244 2.12933 2.04548 2.10837 2.13278 2.05018 2.10023 2.12953 2.05492 2.09874 2.05015 2.12414 2.10890 2.08742 2.07940 2.11637 2.09028 2.07893 2.11398 2.09071 2.07974 2.11274 2.09166 2.12210 2.06942 2.04523 2.12814 2.10982 2.05464 2.13575 2.09280 2.05289 2.13667 2.09362 0.00018 -3.14143 -0.00018 3.14143 -0.00018 3.14143 0.00018 -3.14143 0.00000 3.14157 -3.14157 0.00000 0.00002 -3.14156 -3.14159 0.00001 3.14157 -0.00002 -0.00001 3.14159 0.00000 -3.14157 3.14157 0.00000 3.14156 -0.00002 -0.00001 3.14159 -3.14157 0.00002 0.00001 -3.14159 0.00000 3.14159 3.14159 -0.00001 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000735 0.000196 0.005535 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.863689e-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 R24 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 18 16 17 18 19 12 8 10 9 11 9 12 13 11 14 15 16 17 20 18 21 19 22 17 19 1.9367 1.9465 1.9453 1.9457 1.7973 1.4138 1.4193 1.4167 1.4181 1.415 1.4087 1.3996 1.4145 1.4003 1.4003 1.4214 1.4111 1.0921 1.4142 1.0927 1.414 1.0926 1.4168 1.4149 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005 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 8 9 6 6 9 7 7 8 6 6 11 7 7 10 5 5 8 9 9 17 10 10 18 11 11 19 1 1 12 2 2 13 3 3 14 4 4 15 6 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 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 17 20 20 18 21 21 19 22 22 12 17 17 13 16 16 14 19 19 15 18 18 115.6176 115.8143 122.3487 118.2025 119.4488 122.012 117.1983 120.7897 122.1962 117.4732 120.3306 122.0111 117.7272 120.2617 117.671 121.7106 120.6183 119.5479 119.1718 121.2803 119.7331 119.1465 121.1205 119.754 119.1912 121.0549 119.6593 121.619 118.7217 117.1666 121.9598 120.8736 117.7559 122.3039 119.9402 117.6604 122.3592 119.9805 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002 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 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 5 5 8 8 9 9 20 20 10 10 21 21 11 11 22 22 1 1 12 12 3 3 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 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 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 5 16 5 16 17 20 17 20 7 15 7 15 18 21 18 21 19 22 19 22 1 17 1 17 2 16 2 16 3 19 3 19 4 18 4 18 2 13 2 13 4 15 4 0.0137 -179.9884 -0.0137 179.9882 -0.0121 179.9891 0.0121 -179.9889 -0.0009 179.9978 -179.9988 0.0 0.0018 -179.9973 -180.0003 0.0006 179.9981 -0.0015 -0.0007 179.9997 0.0008 -179.9981 179.9989 -0.0001 179.9976 -0.0019 -0.0005 180.0 -179.9983 0.0012 0.0007 -179.9998 0.0 180.0005 179.9991 -0.0005 -179.9989 0.0008 0.0007 -179.9996 -179.9994 0.0005 0.0002 -180.0 179.9992 -0.0007 -0.0003 179.9998 -0.0001 180.0002 179.9994 -0.0002 0.0001 180.0 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 531.1961999999999 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,16,12,8,4,3,2,1,5,7,6/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:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s5s8;s9;s10;s11;s1s12;s2s13s16;s3s14;s4s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.314103 0.000000 10.439554 10.924900 0.000000 10.950699 10.394830 3.354828 0.000000 3.295206 5.605127 7.633921 8.897774 0.000000 5.242257 6.076190 5.203961 6.076554 2.827085 0.000000 6.084104 5.197956 6.077339 5.205782 5.122950 2.932667 0.000000 4.175724 4.681406 6.441954 6.798177 2.662580 1.395832 2.462325 0.000000 4.691400 4.139605 6.803878 6.445249 3.984418 2.470959 1.394198 1.411100 0.000000 6.479052 6.802479 4.141770 4.679386 4.224097 1.398042 2.469855 2.341392 2.739267 0.000000 6.825999 6.443867 4.678470 4.141031 5.162355 2.470330 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-0.03678 0.00006 -0.07582 -0.00009 -0.03898 -0.03984 -0.00061 0.02821 0.05741 0.00844 0.04479 -0.00004 -0.07865 -0.00003 -0.02309 0.05869 0.00426 0.04733 -0.01303 -0.01291 -0.00872 0.00275 0.02419 -0.00018 -0.00035 0.01414 0.10985 0.00003 0.04891 0.06967 0.00037 -0.03114 -0.00004 0.00001 0.00003 0.00040 0.00875 0.03593 0.00031 -0.07971 0.03316 -0.02799 -0.00139 -0.01595 0.00002 0.09561 0.01777 0.00374 0.00000 0.03634 0.00511 0.00663 0.04976 -0.07744 0.00003 -0.16762 0.06807 0.08968 0.00784 -0.40616 -0.20314 0.01474 0.38553 -0.13400 0.00812 0.00352 -0.01446 0.17831 0.00772 0.52593 0.69069 0.75208 0.59576 -0.71392 -0.03213 -0.01554 0.00000 -0.00476 -0.00158 0.06029 -0.00600 -0.00714 -0.06144 -0.00205 0.01758 0.00838 -0.00094 -0.00299 -0.00801 -0.00796 0.00336 -0.00133 0.00506 -0.00616 0.02406 0.00401 -0.00012 -0.00092 0.00122 0.00002 0.00054 0.00004 0.00119 0.00049 0.00001 0.00383 -0.00003 0.00022 0.00007 0.00215 -0.00312 0.00127 -0.00083 0.00043 0.00071 -0.00004 0.00000 0.00010 -0.00805 0.00991 0.00030 0.00471 0.00300 -0.00194 -0.02488 0.00055 0.00691 0.00187 0.00590 -0.00625 -0.01640 0.00868 0.00313 -0.01001 0.00108 0.00083 -0.00258 -0.05035 -0.01191 0.00022 -0.01634 0.05536 0.02099 0.10747 -0.00001 0.00330 0.00031 -0.05288 0.00659 0.09471 0.00004 0.01775 0.00001 0.09609 0.00000 -0.02410 0.00000 -0.00001 -0.00575 0.04565 0.00001 -0.01617 0.00000 0.00085 0.00000 0.00000 0.00001 0.00000 -0.03946 0.00004 -0.00005 -0.14593 0.00005 -0.04957 -0.09738 -0.12867 0.22730 0.16772 -0.07036 0.00001 0.00000 -0.06555 -0.01731 0.00003 0.12738 0.00008 -0.04683 -0.09593 0.06095 0.01161 0.00003 -0.18080 -0.33460 -0.12685 -0.44842 0.57277 -0.38461 0.08032 -0.32804 0.50692 -0.17393 0.00058 -0.16279 0.23059 0.26178 0.00038 1.62613 0.69587 -0.31322 0.00068 -1.38306 -0.00141 -0.69147 -0.82975 -0.01247 0.09349 0.79450 0.11215 1.24870 -0.00027 -0.60220 -0.00007 0.03244 0.47252 0.03423 0.45228 0.42395 0.15876 -0.64288 0.28021 0.45147 -0.00389 0.01820 -0.60018 0.91231 -0.00003 0.92420 1.73407 0.00901 0.17476 -0.00074 0.00034 0.00048 -0.03032 0.39906 0.23164 0.00198 -2.14120 -1.31349 -0.11469 -1.53159 0.53241 0.00072 1.62240 1.08633 0.98477 0.00001 -1.14229 0.24706 -0.16186 -0.59440 0.06195 0.00003 0.24937 0.20088 0.75531 0.02370 1.51873 0.48593 -0.39994 -1.41868 0.76363 -0.63586 0.23309 -0.95069 -1.83314 -0.18109 -0.71862 -1.78039 -2.65313 -1.85588 2.64311 -0.26768 0.31705 0.00003 -0.00381 0.01172 -0.46709 0.24799 0.06632 0.65332 0.00511 -0.07579 -0.02715 -0.01508 0.06069 0.09841 0.15343 -0.07209 -0.01599 -0.00397 0.02646 -0.16011 0.01382 -0.05185 0.01810 -0.00999 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.21478 0.79572 1.00062 1.29868 1.35703 0.20993 0.42955 0.53237 0.01211 0.01327 0.01935 1.21456 0.79515 1.07097 1.23184 1.35875 0.26065 0.39572 0.53871 0.01144 0.01123 0.01638 1.21430 0.79538 1.06873 1.23605 1.35867 0.25890 0.40002 0.53869 0.01188 0.01139 0.01690 1.21426 0.79535 1.03278 1.27212 1.35858 0.23075 0.42841 0.53881 0.01089 0.01252 0.01699 0.74383 1.22401 0.97486 1.00879 1.09847 0.91452 1.80463 1.78178 1.80212 0.22623 0.22834 0.22721 0.95832 0.66484 0.91721 0.90620 0.47982 0.93495 1.13230 0.85930 0.94929 0.90675 0.97235 1.16686 1.30951 0.14155 0.33995 0.45905 1.13229 0.85932 0.94753 0.90897 0.97391 1.16732 1.31015 0.13895 0.34853 0.46010 1.17424 0.81396 0.76554 0.22357 0.82771 0.88197 0.88810 -0.15842 -0.02659 0.20223 1.17430 0.81397 0.77174 0.25122 0.82559 0.89642 0.86579 -0.06251 -0.04269 0.21185 1.17430 0.81397 0.77181 0.25751 0.82018 0.89746 0.86932 -0.07940 -0.00870 0.21250 1.17430 0.81397 0.77164 0.26031 0.83745 0.88023 0.86837 -0.08289 0.00498 0.21354 1.17422 0.81387 0.73227 0.74061 0.94260 0.82044 0.87596 0.03300 -0.04709 0.24429 1.17428 0.81402 0.74734 0.56369 0.89209 0.95644 0.80423 0.02061 0.19366 0.21206 1.17429 0.81401 0.74879 0.56613 0.89449 0.95822 0.79511 -0.02341 0.19360 0.20787 1.17429 0.81401 0.74863 0.56365 0.89476 0.95725 0.79646 -0.02002 0.18933 0.20970 1.17436 0.81395 0.72950 0.71055 0.82283 0.89865 0.86426 -0.05892 -0.02010 0.25836 1.17439 0.81397 0.73712 0.69446 0.84603 0.88595 0.84477 0.00053 -0.06653 0.26333 1.17439 0.81398 0.73788 0.68981 0.84356 0.88791 0.84641 0.00015 -0.07710 0.26395 1.17439 0.81398 0.73788 0.69043 0.83252 0.89873 0.84629 -0.00545 -0.07082 0.26374 0.50469 0.20366 0.50463 0.20215 0.50511 0.20379 0.1183 0.9155 0.0000 0.9231 -158.9129 -146.5247 -154.1341 -1.4338 0.0007 -0.0004 -5.7224 6.6658 -0.9435 -1.4338 0.0007 -0.0004 8.0024 42.5640 -0.0268 17.5208 13.2496 -0.0108 8.3275 10.6962 -0.0071 0.0004 -12675.8833 -2311.1218 -189.8330 9.3740 0.0027 -29.3072 -0.0284 -0.0340 -0.0304 -2430.5962 -2258.4634 -449.3199 -0.0073 -0.0039 2.4095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531.1961999999999 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,16,12,8,4,3,2,1,5,7,6/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:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s5s8;s9;s10;s11;s1s12;s2s13s16;s3s14;s4s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.462447 0.000000 10.601963 11.114297 0.000000 11.143469 10.540309 3.495880 0.000000 3.327984 5.762441 7.776898 9.103000 0.000000 5.327110 6.178786 5.286983 6.178826 2.931969 0.000000 6.180850 5.269497 6.178413 5.288207 5.224630 2.922490 0.000000 4.239667 4.765096 6.558462 6.926243 2.750712 1.413778 2.476812 0.000000 4.764886 4.199833 6.928568 6.562844 4.075893 2.478297 1.416674 1.415035 0.000000 6.596527 6.923187 4.209005 4.759710 4.348749 1.419335 2.477616 2.397595 2.785868 0.000000 6.948608 6.550241 4.760440 4.208439 5.288892 2.480890 1.418126 2.785369 2.401609 1.414514 0.000000 2.914652 4.265635 7.708117 8.321069 1.797330 2.421899 3.750521 1.408697 2.438606 3.689180 4.193928 0.000000 4.259481 2.878894 8.310826 7.690871 4.620619 3.752909 2.403819 2.447189 1.399591 4.185455 3.675261 2.824153 0.000000 7.736926 8.308104 2.888978 4.269691 5.094304 2.410194 3.750949 3.674269 4.186138 1.400272 2.441736 4.830928 5.585721 0.000000 8.330743 7.680495 4.268875 2.887823 6.638258 3.752948 2.412398 4.185630 3.679887 2.440899 1.400277 5.594205 4.815424 2.827306 0.000000 1.936667 2.952212 8.995504 9.263310 2.817129 3.733734 4.244183 2.458501 2.828324 4.856078 5.056079 1.421350 2.459733 6.106527 6.423270 0.000000 2.938545 1.946468 9.242890 8.967530 4.118856 4.233148 3.702993 2.819836 2.428564 5.035418 4.830153 2.441928 1.411089 6.403460 6.079709 1.416800 0.000000 9.010795 9.237038 1.945260 2.955465 6.493651 3.712738 4.233616 4.831702 5.037999 2.434110 2.815968 6.096490 6.403391 1.414178 2.449662 7.290188 7.402600 0.000000 9.271630 8.960742 2.954292 1.945711 7.157419 4.233586 3.713777 5.035206 4.835812 2.814856 2.434204 6.414445 6.081904 2.449333 1.413983 7.424814 7.264356 1.414921 0.000000 5.125834 2.975958 8.760673 7.693867 5.712215 4.629777 2.597589 3.429462 2.154470 4.811505 4.006420 3.916139 1.092137 6.189494 4.911638 3.455143 2.187303 6.819383 6.276985 0.000000 7.753190 8.766039 2.990009 5.144180 4.798222 2.605166 4.629574 4.008681 4.815042 2.155282 3.425963 4.932643 6.193925 1.092716 3.919858 6.306272 6.824954 2.188896 3.447050 6.918166 0.000000 8.777778 7.686152 5.142082 2.986522 7.426306 4.632981 2.610432 4.817177 4.016901 3.425586 2.155680 6.200934 4.916832 3.919769 1.092606 6.842701 6.279581 3.446725 2.187936 4.767272 5.012204 0.000000 0.3324146 0.0505011 0.0438407 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= 206 206 206 206 206 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 7260 NPrTT= 35327 LenC2= 6672 LenP2D= 21902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 3.40D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1121.95967263724 -1121.97407011777 -0.014397480532 -1122.10398798685 -0.129917869079 -1122.10523894053 -0.001250953679 -1122.16800863638 -0.062769695845 -1122.16896568190 -0.000957045524 -1122.16927367467 -0.000307992764 -1122.16928886934 -0.000015194672 -1122.16929408908 -0.000005219747 -1122.16929444441 -0.000000355323 -1122.16929449104 -0.000000046633 -1122.16929449331 -0.000000002266 -1122.16929449381 -0.000000000501 -1122.16929449382 -0.000000000016 -1122.16929449382 0.000000000008 -1122.16929449 15 1.083362152588e+03 -5.248289837198e+03 1.726145030622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953158. IVT= 150882 IEndB= 150882 NGot= 939524096 MDV= 703135499 LenX= 703135499 LenY= 703091794 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.65272327e-02 3.60177591e-01 -1.88507621e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.015060663 -0.013161229 0.000002714 -0.014261987 0.014589098 0.000002098 0.015069214 -0.014068305 0.000001996 0.016267121 0.012889457 0.000001482 -0.002052169 -0.048319064 -0.000001621 -0.000419133 -0.002703690 0.000003457 0.001592570 0.005023203 -0.000002835 -0.005391961 0.003266245 0.000001359 -0.009386101 -0.000303644 -0.000002122 0.007680380 -0.000196192 0.000000242 0.005394809 0.000708686 -0.000002091 0.000245376 0.038299291 -0.000001962 -0.000452477 0.001594204 -0.000005159 0.000918122 -0.000207024 -0.000000513 0.001784129 -0.000254892 0.000000826 0.000348314 -0.000730054 -0.000001257 0.004755861 0.005154932 -0.000000399 -0.003175852 -0.005650093 -0.000001723 -0.003060355 0.005887125 0.000001128 0.000474966 -0.002032427 0.000005287 -0.000525834 0.001816883 -0.000001150 -0.000744329 -0.001602511 0.000000245 0.048319064 0.009441621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.18171879968 -1122.18178217791 -0.000063378231 -1122.18176043824 0.000021739670 -1122.18179538923 -0.000034950986 -1122.18179695569 -0.000001566467 -1122.18179707017 -0.000000114473 -1122.18179708013 -0.000000009964 -1122.18179708094 -0.000000000807 -1122.18179708121 -0.000000000275 -1122.18179708123 -0.000000000019 -1122.18179708124 -0.000000000009 -1122.18179708 11 1.082518408966e+03 -5.205826171955e+03 1.705451349151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953158. IVT= 150882 IEndB= 150882 NGot= 939524096 MDV= 703135499 LenX= 703135499 LenY= 703091794 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V -100.734307 -18.856791 -18.855884 -10.022347 -10.019536 -10.015793 -10.015500 -10.010166 -10.003281 -10.001255 -9.997269 -9.996904 -9.956143 -9.955598 -9.955298 -9.213055 -7.039639 -7.024969 -7.023949 -1.056677 -1.024279 -0.865220 -0.844436 -0.813066 -0.796242 -0.778199 -0.774536 -0.768644 -0.733118 -0.712397 -0.700715 -0.682305 -0.630515 -0.614329 -0.588433 -0.568593 -0.547548 -0.510595 -0.481377 -0.472123 -0.459644 -0.456489 -0.440081 -0.436012 -0.432047 -0.400744 -0.394396 -0.389610 -0.388553 -0.382324 -0.375120 -0.368943 -0.367792 -0.330719 -0.327943 -0.319919 -0.300872 -0.300153 -0.290440 -0.286847 -0.286116 -0.270345 -0.261862 -0.258323 -0.257179 -0.245639 -0.238139 -0.208833 -0.102765 -0.091505 -0.087854 -0.082522 -0.080746 -0.054515 -0.048009 -0.040921 -0.033991 -0.002663 0.019842 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8.694654 8.730459 8.978613 22.202880 22.246163 22.457584 22.489248 22.508054 22.555095 22.594778 22.616311 22.635629 22.642395 22.750024 22.755954 41.509143 41.514088 217.755431 137.016822 29.115261 29.115358 15.954521 15.954847 15.955377 15.954309 15.954901 15.956821 15.957014 15.957440 15.956854 15.953085 15.953219 15.953377 21.398534 20.478362 20.498113 20.498918 2.410657 2.697646 1.619350 1.418066 2.021311 1.152423 0.838624 0.958730 1.153319 1.700792 1.377054 1.783685 1.713670 1.755361 1.566417 1.735405 1.710819 1.629124 1.399080 1.795051 1.407614 1.240680 1.314613 1.317827 1.472866 1.719194 1.065353 1.445053 1.809120 2.188379 1.418251 1.362660 1.302006 1.110310 1.533254 2.203876 1.040340 1.871063 0.926805 1.144123 0.790570 1.080660 1.088505 0.775858 1.011743 1.224356 1.016691 1.492556 1.865158 1.692997 1.584125 1.399105 1.629701 1.541428 1.844287 1.675150 1.599221 2.296740 2.492605 0.314356 0.408003 0.342371 0.206148 0.389855 0.312618 1.241957 0.524146 0.767854 0.457756 0.529025 0.531192 0.692629 1.631481 1.905212 2.621749 2.522496 1.537807 1.644358 1.387970 1.464546 1.453233 1.086791 1.549461 1.410150 1.228550 1.485725 1.561403 1.315010 1.273843 1.941203 1.839561 1.350409 1.578851 1.365028 1.638975 1.671016 1.358273 1.639565 1.431234 1.980168 1.392091 1.410642 1.848623 1.491518 2.023545 2.238628 1.423443 1.544106 1.809683 2.167297 1.959047 2.227126 1.801142 1.346717 1.423328 1.748718 1.673219 1.018470 1.135708 1.753182 1.226145 1.473446 1.248681 1.028807 1.298267 3.095729 2.695901 2.726187 1.541890 3.273507 2.422447 2.754834 2.225413 2.691971 2.195945 2.943880 2.237909 2.229062 2.921753 2.282534 2.296147 2.216134 2.025435 2.638578 2.794948 2.269254 2.616636 2.587634 2.858431 2.854537 2.975399 2.807028 2.986807 2.793391 2.866139 2.915703 3.092958 3.053641 3.233784 2.870568 3.103326 3.224668 2.980663 3.327465 5.451510 5.516379 16.514424 16.459489 16.529582 3.542873 3.534459 10.181261 10.004144 21.724676 57.393774 57.405314 57.398368 57.397984 57.402534 57.402842 57.384152 57.389615 57.397454 57.397322 57.381173 57.379092 105.840508 105.842191 562.004076 1.082518408966D+03 PT982.600S 2017-10-16T08:09:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br Br Br Cl O O C C C C C C C C C C C C H H H 0.116584 0.094584 0.089090 0.088524 0.103847 -0.236902 -0.247053 0.407702 0.294327 0.271045 0.258104 -0.330180 -0.378408 -0.329098 -0.328063 -0.193436 -0.194008 -0.180936 -0.181698 0.291651 0.293221 0.291103 0.00000 -10.01579 -10.01550 -10.01017 -10.00328 -10.00126 -9.99727 -9.99690 -9.95614 -9.95560 -9.95530 -9.21306 -7.03964 -7.02497 -7.02395 -1.05668 -1.02428 -0.86522 -0.84444 -0.81307 -0.79624 -0.77820 -0.77454 -0.76864 -0.73312 -0.71240 -0.70072 -0.68230 -0.63052 -0.61433 -0.58843 -0.56859 -0.54755 -0.51060 -0.48138 -0.47212 -0.45964 -0.45649 -0.44008 -0.43601 -0.43205 -0.40074 -0.39440 -0.38961 -0.38855 -0.38232 -0.37512 -0.36894 -0.36779 -0.33072 -0.32794 -0.31992 -0.30087 -0.30015 -0.29044 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1.35223 1.42555 1.71774 1.76932 5.85402 5.88150 5.90474 6.92713 7.33195 8.69465 8.73046 8.97861 22.20288 22.24616 22.45758 22.48925 22.50805 22.55510 22.59478 22.61631 22.63563 22.64240 22.75002 22.75595 41.50914 41.51409 217.75543 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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|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|V|V -100.73431 -18.85679 -18.85588 -10.02235 -10.01954 -10.01579 -10.01550 -10.01017 -10.00328 -10.00126 -9.99727 -9.99690 -9.95614 -9.95560 -9.95530 -9.21306 -7.03964 -7.02497 -7.02395 -1.05668 -1.02428 -0.86522 -0.84444 -0.81307 -0.79624 -0.77820 -0.77454 -0.76864 -0.73312 -0.71240 -0.70072 -0.68230 -0.63052 -0.61433 -0.58843 -0.56859 -0.54755 -0.51060 -0.48138 -0.47212 -0.45964 -0.45649 -0.44008 -0.43601 -0.43205 -0.40074 -0.39440 -0.38961 -0.38855 -0.38232 -0.37512 -0.36894 -0.36779 -0.33072 -0.32794 -0.31992 -0.30087 -0.30015 -0.29044 -0.28685 -0.28612 -0.27034 -0.26186 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5.88150 5.90474 6.92713 7.33195 8.69465 8.73046 8.97861 22.20288 22.24616 22.45758 22.48925 22.50805 22.55510 22.59478 22.61631 22.63563 22.64240 22.75002 22.75595 41.50914 41.51409 217.75543 -0.00003 0.00002 0.00005 -0.00023 -0.00026 -0.00001 -0.00002 -0.00017 0.00039 -0.00023 -0.00004 -0.00002 -0.00013 -0.00006 -0.00007 -0.00044 -0.00004 0.00000 0.00015 0.00059 -0.00045 0.10961 0.07722 -0.03224 0.25107 0.00001 0.39695 -0.12184 0.05293 0.20508 0.11493 0.14812 0.10743 -0.03218 0.05694 0.05267 0.09342 -0.01537 0.06938 0.00207 0.09629 0.00011 0.06554 0.00289 0.01576 0.00000 -0.06334 -0.00005 0.02108 -0.06074 -0.02615 0.02623 0.00000 0.00000 0.00549 0.00000 0.01000 0.00000 0.00000 0.00624 0.01973 0.00000 0.00056 0.00500 0.00000 0.00000 0.00000 0.00000 -0.11863 0.00000 0.01877 -0.00001 0.00000 -0.00003 0.10104 -0.04887 0.12134 0.03803 0.00575 0.02359 0.00000 0.00000 0.00971 -0.00531 0.00000 -0.00570 0.00000 -0.01390 0.01873 0.01058 0.00000 0.00000 -0.03004 -0.02190 -0.01133 0.02673 0.00175 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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 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.21633 0.79215 1.00013 1.28443 1.35983 0.22392 0.42852 0.53689 0.01143 0.01380 0.01959 1.21605 0.79168 1.07649 1.21153 1.36142 0.27904 0.39243 0.54374 0.01155 0.01191 0.01685 1.21575 0.79149 1.06997 1.22050 1.36086 0.27478 0.39972 0.54401 0.01193 0.01199 0.01736 1.21571 0.79137 1.03369 1.25695 1.36074 0.24733 0.42774 0.54432 0.01092 0.01321 0.01748 0.74385 1.22398 0.97517 1.00921 1.09912 0.92094 1.80438 1.78016 1.80243 0.22660 0.22899 0.22750 0.95102 0.63704 0.91748 0.92646 0.51929 0.95491 1.13234 0.85929 0.94971 0.91361 0.95795 1.16535 1.30776 0.15095 0.35014 0.46263 1.13233 0.85931 0.94772 0.91621 0.96023 1.16434 1.30896 0.15246 0.35957 0.46550 1.17429 0.81399 0.76538 0.24375 0.82100 0.87778 0.87990 -0.16384 -0.03667 0.20319 1.17434 0.81400 0.77080 0.27154 0.81506 0.89128 0.86227 -0.05924 -0.04273 0.21326 1.17434 0.81399 0.77074 0.27699 0.81045 0.89332 0.86493 -0.07885 -0.01085 0.21330 1.17434 0.81399 0.77066 0.27629 0.82834 0.87673 0.86358 -0.07950 0.00096 0.21347 1.17436 0.81390 0.72732 0.79111 0.92630 0.77891 0.86640 -0.01187 -0.03441 0.24492 1.17429 0.81403 0.74852 0.56259 0.88627 0.95806 0.80099 -0.00154 0.19383 0.21522 1.17431 0.81403 0.74929 0.56775 0.88727 0.95903 0.79386 -0.04035 0.19435 0.21338 1.17430 0.81403 0.74907 0.56487 0.88744 0.95764 0.79577 -0.03892 0.19095 0.21577 1.17442 0.81399 0.73006 0.72800 0.81102 0.88530 0.85425 -0.03924 -0.00770 0.25652 1.17446 0.81401 0.73705 0.70703 0.83335 0.86992 0.83879 0.00650 -0.04929 0.26067 1.17446 0.81401 0.73795 0.70435 0.82943 0.87313 0.83888 0.00986 -0.06132 0.26108 1.17446 0.81401 0.73808 0.70393 0.81786 0.88439 0.83867 0.00597 -0.05768 0.26066 0.50517 0.20294 0.50499 0.20278 0.50548 0.20526 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 Br Br Br Br Cl O O C C C C C C C C C C C C H H H 0.112957 0.087318 0.081620 0.080531 0.051457 -0.249733 -0.266631 0.421224 0.289437 0.271634 0.261128 -0.276946 -0.352266 -0.312917 -0.310904 -0.206620 -0.192483 -0.181829 -0.180352 0.291884 0.292232 0.289260 0.00000 4.64548878e-02 4.59557602e-01 3.85623012e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1181 1.1681 0.0001 1.1740 -158.9769 -146.8663 -154.8527 -1.9885 -0.0002 0.0001 -5.4116 6.6990 -1.2874 -1.9885 -0.0002 0.0001 6.6756 45.1158 -0.0240 18.6216 14.0939 -0.0050 8.9988 11.2382 -0.0051 0.0004 -13090.4976 -2433.8164 -191.2306 7.8928 -0.0080 -41.8351 -0.0270 -0.0045 -0.0331 -2491.9014 -2336.7805 -472.8098 -0.0066 -0.0023 0.0144 0 -1122.1817971 4.106E-9 3.432E-4 -4.0234245,4.9805561,-0.9571316,-1.4784184,-0.0001331,0.0001061 C01 [X(C12H3Br4Cl1O2)] 0.0464549 0.4595576 0.0000386 @ -0.000033246 0.000261151 0.000000139 -0.000042495 -0.000003979 0.000000166 0.000023479 -0.000185051 -0.000000011 0.000043271 0.000198205 0.000000057 0.000247170 -0.000538889 0.000000128 -0.000498339 0.000339217 0.000002351 0.000018342 -0.000083069 0.000001308 0.000899284 -0.001030538 -0.000001402 -0.000080247 0.000070088 -0.000000249 0.000062816 0.000532378 -0.000001187 -0.000254798 -0.000359459 -0.000000152 -0.000061137 0.001484953 -0.000000460 -0.000031654 -0.000048930 0.000000085 0.000039357 -0.000179517 -0.000000150 0.000092188 0.000169535 -0.000000236 -0.000864405 -0.001000494 -0.000000167 0.000030697 0.000470645 -0.000000015 0.000255066 -0.000267298 0.000000027 0.000238046 0.000249070 0.000000110 0.000008172 -0.000080575 -0.000000208 -0.000042174 0.000109001 -0.000000055 -0.000049393 -0.000106445 -0.000000079 531.1961999999999 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,16,12,8,4,3,2,1,5,7,6/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:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s5s8;s9;s10;s11;s1s12;s2s13s16;s3s14;s4s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000183018 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Br4ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 531.1961999999999 0 1 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,16,12,8,4,3,2,1,5,7,6/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:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s5s8;s9;s10;s11;s1s12;s2s13s16;s3s14;s4s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32647.inp" -scrdir="/scratch/" chk=000183018-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 000183018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001467 0.000343 0.005083 0.001579 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.786715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.6746193941 208 460 208 68 68 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 22 22 22 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 0 531.1961999999999 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,16,12,8,4,3,2,1,5,7,6/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:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s5s8;s9;s10;s11;s1s12;s2s13s16;s3s14;s4s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.462447 0.000000 10.601962 11.114297 0.000000 11.143469 10.540309 3.495881 0.000000 3.327984 5.762441 7.776898 9.103000 0.000000 5.327109 6.178786 5.286982 6.178826 2.931969 0.000000 6.180850 5.269498 6.178412 5.288207 5.224630 2.922490 0.000000 4.239667 4.765097 6.558461 6.926242 2.750712 1.413777 2.476812 0.000000 4.764885 4.199833 6.928568 6.562844 4.075893 2.478298 1.416674 1.415035 0.000000 6.596527 6.923187 4.209005 4.759710 4.348749 1.419336 2.477616 2.397594 2.785869 0.000000 6.948607 6.550241 4.760440 4.208439 5.288892 2.480890 1.418125 2.785368 2.401609 1.414514 0.000000 2.914652 4.265635 7.708116 8.321069 1.797330 2.421899 3.750521 1.408697 2.438605 3.689180 4.193927 0.000000 4.259480 2.878895 8.310826 7.690871 4.620619 3.752909 2.403819 2.447189 1.399590 4.185454 3.675260 2.824152 0.000000 7.736925 8.308104 2.888978 4.269692 5.094303 2.410194 3.750949 3.674268 4.186138 1.400271 2.441736 4.830927 5.585721 0.000000 8.330742 7.680495 4.268875 2.887823 6.638258 3.752947 2.412397 4.185630 3.679887 2.440899 1.400277 5.594204 4.815423 2.827305 0.000000 1.936667 2.952212 8.995504 9.263311 2.817129 3.733734 4.244183 2.458501 2.828324 4.856079 5.056079 1.421350 2.459733 6.106527 6.423269 0.000000 2.938545 1.946470 9.242889 8.967530 4.118856 4.233147 3.702993 2.819836 2.428563 5.035417 4.830152 2.441927 1.411089 6.403459 6.079708 1.416799 0.000000 9.010795 9.237038 1.945260 2.955465 6.493651 3.712739 4.233616 4.831702 5.037999 2.434110 2.815969 6.096490 6.403391 1.414178 2.449662 7.290188 7.402600 0.000000 9.271629 8.960742 2.954293 1.945712 7.157419 4.233586 3.713777 5.035205 4.835812 2.814856 2.434204 6.414444 6.081904 2.449333 1.413983 7.424814 7.264355 1.414921 0.000000 5.125835 2.975959 8.760673 7.693866 5.712215 4.629777 2.597589 3.429463 2.154469 4.811505 4.006419 3.916139 1.092138 6.189493 4.911638 3.455143 2.187304 6.819383 6.276984 0.000000 7.753189 8.766039 2.990009 5.144180 4.798221 2.605166 4.629573 4.008681 4.815043 2.155282 3.425963 4.932643 6.193924 1.092716 3.919858 6.306272 6.824953 2.188896 3.447050 6.918165 0.000000 8.777778 7.686152 5.142082 2.986522 7.426306 4.632981 2.610432 4.817177 4.016902 3.425586 2.155680 6.200934 4.916832 3.919769 1.092606 6.842702 6.279581 3.446725 2.187936 4.767272 5.012204 0.000000 C12H3Br4ClO2 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 0 531.1961999999999 AuxInfo=1/0/N:15,14,13,19,18,17,11,10,9,16,12,8,4,3,2,1,5,7,6/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:22BrBrBrBrClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s5s8;s9;s10;s11;s1s12;s2s13s16;s3s14;s4s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3324145 0.0505011 0.0438407 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= 7260 NPrTT= 35327 LenC2= 6672 LenP2D= 21902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 3.40D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1121.99090098974 -1122.00159504639 -0.010694056649 -1122.11880614913 -0.117211102735 -1122.12064407061 -0.001837921484 -1122.18043859288 -0.059794522271 -1122.18145823308 -0.001019640192 -1122.18178306722 -0.000324834146 -1122.18179711879 -0.000014051563 -1122.18180311993 -0.000006001147 -1122.18180350194 -0.000000382006 -1122.18180354951 -0.000000047572 -1122.18180355176 -0.000000002251 -1122.18180355227 -0.000000000509 -1122.18180355228 -0.000000000006 -1122.18180355231 -0.000000000039 -1122.18180355 15 1.082518444623e+03 -5.205826288975e+03 1.705451421405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953486. IVT= 151210 IEndB= 151210 NGot= 939524096 MDV= 703135171 LenX= 703135171 LenY= 703091466 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809349. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 1.38D-14 1.45D-09 XBig12= 8.00D+02 1.64D+01. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.38D-14 1.45D-09 XBig12= 1.57D+02 2.76D+00. 66 vectors produced by pass 2 Test12= 1.38D-14 1.45D-09 XBig12= 1.61D+00 1.58D-01. 66 vectors produced by pass 3 Test12= 1.38D-14 1.45D-09 XBig12= 3.59D-03 9.41D-03. 66 vectors produced by pass 4 Test12= 1.38D-14 1.45D-09 XBig12= 1.80D-06 1.11D-04. 26 vectors produced by pass 5 Test12= 1.38D-14 1.45D-09 XBig12= 3.30D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 1.38D-14 1.45D-09 XBig12= 7.35D-14 2.70D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.45D-09 XBig12= 3.02D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 361 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.031 3.438 222.730 -0.001 0.003 71.138 630.921 5.596 461.989 0.001 0.008 101.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1676.900S 2017-10-16T08:16:22.000+02:00 -100.73431 -18.85679 -18.85588 -10.02235 -10.01954 -10.01579 -10.01550 -10.01017 -10.00328 -10.00126 -9.99727 -9.99690 -9.95614 -9.95560 -9.95530 -9.21305 -7.03964 -7.02497 -7.02395 -1.05668 -1.02428 -0.86522 -0.84443 -0.81306 -0.79624 -0.77820 -0.77453 -0.76864 -0.73312 -0.71240 -0.70072 -0.68230 -0.63052 -0.61433 -0.58843 -0.56859 -0.54755 -0.51059 -0.48138 -0.47212 -0.45964 -0.45649 -0.44008 -0.43601 -0.43205 -0.40074 -0.39440 -0.38961 -0.38855 -0.38232 -0.37512 -0.36894 -0.36779 -0.33072 -0.32794 -0.31992 -0.30087 -0.30015 -0.29044 -0.28685 -0.28612 -0.27034 -0.26186 -0.25832 -0.25718 -0.24564 -0.23814 -0.20883 -0.10276 -0.09150 -0.08785 -0.08252 -0.08075 -0.05451 -0.04801 -0.04092 -0.03399 -0.00267 0.01984 0.02616 0.03745 0.03908 0.03987 0.04195 0.04377 0.05492 0.05687 0.05873 0.06129 0.06878 0.07031 0.08205 0.08358 0.10049 0.12397 0.13941 0.15244 0.15634 0.17754 0.18566 0.19963 0.20490 0.22169 0.22524 0.22686 0.23870 0.26519 0.26619 0.28643 0.30354 0.30634 0.30970 0.31187 0.32175 0.32582 0.32769 0.33058 0.34516 0.34711 0.35094 0.35289 0.35679 0.36187 0.36730 0.37033 0.37682 0.37881 0.38118 0.38629 0.39809 0.40030 0.40982 0.41619 0.42310 0.42635 0.42868 0.43266 0.43808 0.44893 0.45193 0.45264 0.46388 0.46958 0.48195 0.51606 0.52569 0.54782 0.55521 0.56520 0.57192 0.57427 0.62628 0.64017 0.65007 0.65411 0.67504 0.68701 0.70979 0.72129 0.73984 0.76066 0.81782 0.83749 0.85962 0.86630 0.87178 0.88076 0.93481 0.95418 0.96257 0.97311 0.98332 0.99165 1.00503 1.01605 1.03996 1.10381 1.15672 1.19648 1.24020 1.29369 1.35223 1.42555 1.71774 1.76932 5.85402 5.88152 5.90473 6.92713 7.33195 8.69466 8.73046 8.97862 22.20288 22.24616 22.45758 22.48925 22.50805 22.55510 22.59478 22.61631 22.63563 22.64240 22.75002 22.75595 41.50914 41.51409 217.75543 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 Br Br Br Br Cl O O C C C C C C C C C C C C H H H 0.112955 0.087324 0.081622 0.080538 0.051467 -0.249725 -0.266622 0.421230 0.289420 0.271605 0.261151 -0.276950 -0.352256 -0.312908 -0.310901 -0.206602 -0.192517 -0.181842 -0.180357 0.291881 0.292229 0.289259 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 Cl O O C C C C C C C C C C C C 0.112955 0.087324 0.081622 0.080538 0.051467 -0.249725 -0.266622 0.421230 0.289420 0.271605 0.261151 -0.276950 -0.060376 -0.020678 -0.021643 -0.206602 -0.192517 -0.181842 -0.180357 0.00000 3.94902983e-02 -4.60217125e-01 -3.87128090e-05 4.01031005e+02 3.43818462e+00 2.22729525e+02 -7.31746985e-04 3.31093873e-03 7.11378433e+01 -0.0020 -0.0016 -0.0016 2.3417 2.4525 4.6320 20.4917 28.4517 58.3678 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 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 20.4881 28.4508 58.3675 74.5959 106.8236 113.0123 128.1884 129.9898 155.8838 156.9573 165.1649 181.5096 224.7013 237.8472 278.6336 281.5426 336.0445 351.8215 363.1871 379.5932 444.0851 459.7826 509.1232 521.6546 536.7752 575.3431 586.8797 594.8094 602.6265 661.5454 679.5264 695.4818 736.6041 776.5604 840.0391 851.3617 859.7611 879.1642 882.7306 918.3835 1089.2219 1099.7212 1108.6654 1144.9910 1213.8760 1226.0864 1270.3607 1326.2873 1345.2372 1357.6223 1364.6738 1424.7045 1459.8616 1549.9732 1565.9053 1583.9465 1621.1653 3180.2507 3182.7016 3186.0828 18.2605 46.2453 30.7091 24.9151 8.9958 72.0273 58.9950 10.0295 29.6739 10.7196 43.6971 40.0389 6.6041 28.9170 17.0775 7.7086 15.1372 12.1549 12.2355 10.8344 3.0956 8.7689 8.0124 4.5892 8.1417 11.6847 10.9644 12.1498 9.9686 4.2244 9.2207 7.4995 8.1601 9.1164 8.1378 1.4119 1.4017 1.3873 9.5901 12.1506 1.8234 6.7730 7.8150 2.3516 3.6564 1.2766 3.9533 9.7432 9.0958 8.5244 6.7842 5.1700 3.9254 10.9442 8.3440 10.6745 8.8564 1.0922 1.0931 1.0928 0.0045 0.0221 0.0616 0.0817 0.0605 0.5420 0.5712 0.0999 0.4248 0.1556 0.7023 0.7772 0.1965 0.9638 0.7812 0.3600 1.0071 0.8864 0.9509 0.9198 0.3597 1.0922 1.2237 0.7358 1.3821 2.2789 2.2250 2.5326 2.1329 1.0893 2.5086 2.1372 2.6086 3.2391 3.3834 0.6030 0.6105 0.6318 4.4028 6.0380 1.2746 4.8261 5.6596 1.8164 3.1743 1.1307 3.7589 10.0978 9.6981 9.2570 7.4440 6.1829 4.9289 15.4910 12.0547 15.7790 13.7139 6.5087 6.5239 6.5362 0.0027 0.0059 0.0138 0.0268 0.0417 0.0279 0.3791 0.1165 0.0660 0.0964 0.0195 0.0303 0.5388 0.1757 0.2893 0.9911 10.2674 1.0808 7.2267 0.6663 10.1512 6.6461 0.1223 1.9890 0.2144 0.0070 0.1725 0.0003 3.9487 0.0715 22.6338 1.9216 12.2985 91.9417 78.7366 0.2767 21.4124 54.4334 116.7881 45.4091 87.4566 41.2254 2.4458 42.7550 6.7801 2.0687 306.5176 15.3124 85.1711 136.8361 0.0649 804.7644 404.3679 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