Gaussian 09 GINC-KIMIK2026 CBGUSER 000180108 EM64L-G09RevD.01 6-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 566.6492 0 1 AuxInfo=1/0/N:15,16,20,19,11,12,14,13,18,17,10,9,4,3,2,1,6,5,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/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:22BrBrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s5s13;s6s14;s3s16s17;s4s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6714.inp" -scrdir="/scratch/" chk=000180108.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 000180108 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 78.9183361 34.9688527 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 3 3 3 3 3 3 0 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 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 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 13 14 19 20 17 18 9 11 10 12 12 13 11 14 15 16 17 18 20 21 19 22 19 20 1.8903 1.8903 1.8993 1.8993 1.7067 1.7067 1.394 1.3989 1.394 1.3989 1.4127 1.3971 1.4127 1.3971 1.3911 1.3911 1.4113 1.4113 1.4031 1.0955 1.4031 1.0955 1.4017 1.4017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 12 8 8 11 7 7 10 8 8 9 1 1 9 2 2 10 11 11 20 12 12 19 5 5 13 6 6 14 3 3 16 4 4 15 7 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 20 20 20 11 12 12 13 13 11 14 14 10 15 15 9 16 16 9 17 17 10 18 18 20 21 21 19 22 22 13 19 19 14 20 20 16 17 17 15 18 18 114.3642 114.3642 122.5569 117.0337 120.4094 122.5571 117.0337 120.4092 123.0788 115.8239 121.0973 123.0788 115.8239 121.0973 118.9804 122.3465 118.6731 118.98 122.3466 118.6734 118.4262 119.7689 121.8049 118.4262 119.769 121.8048 119.4156 120.29 120.2944 119.4158 120.2899 120.2943 117.2546 121.6458 121.0996 117.2548 121.6457 121.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 10 10 7 7 13 13 7 7 12 12 8 8 14 14 8 8 11 11 7 7 10 10 8 8 9 9 1 1 9 9 2 2 10 10 11 11 21 21 12 12 22 22 5 5 13 13 6 6 14 14 7 7 7 7 8 8 8 8 9 9 9 9 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 17 17 17 17 18 18 18 18 9 9 11 11 10 10 12 12 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 20 20 20 20 19 19 19 19 19 19 19 19 20 20 20 20 12 13 10 15 11 14 9 16 8 16 8 16 1 17 1 17 7 15 7 15 2 18 2 18 20 21 20 21 19 22 19 22 5 19 5 19 6 20 6 20 4 18 4 18 3 17 3 17 3 16 3 16 4 15 4 15 -0.0071 179.9904 0.0067 -179.992 -0.0069 179.9899 0.0065 -179.9879 0.0006 179.9947 -179.9968 -0.0027 -0.005 -179.9941 179.9926 0.0035 0.0004 179.999 -179.9963 0.0023 -0.002 -179.9936 179.9949 0.0033 179.9913 0.0 -0.0074 -179.9988 179.9965 0.0053 0.002 -179.9892 -0.0107 -179.9924 179.978 -0.0037 -0.0058 -179.9949 179.9855 -0.0036 -179.9907 0.0071 0.0005 179.9982 -179.9905 -0.0022 0.0005 179.9888 0.0094 -179.9784 179.9908 0.0031 0.007 -179.9907 179.9961 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8256 NPrTT= 39704 LenC2= 7290 LenP2D= 23646. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 2.72D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01738 0.01868 0.01947 0.01949 0.01979 0.01992 0.01994 0.01996 0.01998 0.02029 0.02032 0.02051 0.02052 0.02058 0.02058 0.02111 0.02112 0.02136 0.02137 0.15716 0.16000 0.16111 0.18287 0.18731 0.18817 0.19184 0.23549 0.23841 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25017 0.25248 0.26878 0.28986 0.34186 0.34259 0.35099 0.37483 0.41277 0.41426 0.41807 0.43354 0.43661 0.44109 0.44850 0.45071 0.45575 0.45695 0.45717 0.46241 0.46576 0.46794 0.53218 RFO step: Lambda=-3.94709813D-06. 1 2 0.00058039 0.00000046 0.00000030 0.00000016 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 3.65703 3.65703 3.67402 3.67402 3.39542 3.39542 2.66889 2.68132 2.66889 2.68132 2.67274 2.66327 2.67274 2.66327 2.64379 2.64379 2.68570 2.68570 2.66528 2.06362 2.66528 2.06362 2.67512 2.67512 2.02796 2.02796 2.12561 2.06835 2.08922 2.12561 2.06835 2.08922 2.12961 2.04225 2.11133 2.12961 2.04225 2.11133 2.06348 2.12721 2.09249 2.06348 2.12721 2.09249 2.08340 2.08154 2.11825 2.08340 2.08154 2.11825 2.09340 2.10576 2.08402 2.09340 2.10576 2.08402 2.05664 2.12063 2.10591 2.05664 2.12063 2.10591 -0.00008 3.14151 0.00008 -3.14151 -0.00008 3.14151 0.00008 -3.14150 0.00000 3.14158 -3.14159 0.00000 -0.00002 -3.14159 3.14156 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00002 3.14159 3.14157 0.00000 -3.14159 0.00001 0.00001 -3.14158 3.14159 0.00001 0.00000 -3.14158 0.00000 -3.14156 3.14157 0.00001 0.00001 -3.14157 3.14158 0.00000 -3.14158 0.00000 0.00000 3.14158 -3.14157 0.00000 0.00002 3.14159 0.00000 -3.14156 3.14156 -0.00001 0.00000 -3.14158 3.14158 0.00000 -0.00015 -0.00015 -0.00021 -0.00021 0.00026 0.00026 -0.00022 0.00017 -0.00022 0.00017 -0.00012 0.00033 -0.00012 0.00033 -0.00001 -0.00001 0.00003 0.00003 0.00020 0.00003 0.00020 0.00003 0.00009 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00012 0.00010 0.00001 -0.00012 0.00010 -0.00005 0.00030 -0.00025 -0.00005 0.00030 -0.00025 0.00008 -0.00010 0.00001 0.00008 -0.00010 0.00001 -0.00014 -0.00020 0.00035 -0.00014 -0.00020 0.00035 -0.00003 0.00033 -0.00030 -0.00003 0.00033 -0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00031 -0.00031 0.00207 0.00207 -0.00002 0.00022 -0.00002 0.00022 -0.00005 -0.00002 -0.00005 -0.00002 0.00009 0.00009 -0.00073 -0.00073 -0.00002 -0.00005 -0.00002 -0.00005 -0.00045 -0.00045 -0.00026 -0.00026 0.00020 0.00012 -0.00031 0.00020 0.00012 -0.00031 0.00007 -0.00028 0.00021 0.00007 -0.00028 0.00021 -0.00009 0.00017 -0.00008 -0.00009 0.00017 -0.00008 -0.00006 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00031 -0.00035 0.00066 -0.00031 -0.00035 0.00066 0.00028 0.00015 -0.00042 0.00028 0.00015 -0.00042 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00059 -0.00059 -0.00105 -0.00105 0.00021 0.00021 -0.00051 0.00029 -0.00051 0.00029 -0.00022 0.00070 -0.00022 0.00070 -0.00013 -0.00013 0.00038 0.00038 0.00041 0.00015 0.00041 0.00015 0.00045 0.00045 0.00000 0.00000 -0.00004 -0.00015 0.00019 -0.00004 -0.00015 0.00019 0.00004 -0.00040 0.00036 0.00004 -0.00040 0.00036 -0.00021 0.00124 -0.00103 -0.00021 0.00124 -0.00103 0.00029 -0.00052 0.00023 0.00029 -0.00052 0.00023 -0.00051 -0.00073 0.00125 -0.00052 -0.00073 0.00125 -0.00023 0.00129 -0.00105 -0.00023 0.00129 -0.00105 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00006 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00007 0.00007 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00006 -0.00001 -0.00003 0.00002 -0.00001 -0.00007 0.00006 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00072 -0.00072 -0.00136 -0.00136 0.00228 0.00228 -0.00053 0.00051 -0.00053 0.00051 -0.00027 0.00068 -0.00027 0.00068 -0.00004 -0.00004 -0.00035 -0.00035 0.00038 0.00009 0.00038 0.00009 0.00000 0.00000 -0.00026 -0.00026 0.00016 -0.00003 -0.00013 0.00016 -0.00003 -0.00013 0.00011 -0.00068 0.00057 0.00011 -0.00068 0.00057 -0.00030 0.00141 -0.00111 -0.00030 0.00141 -0.00111 0.00023 -0.00046 0.00022 0.00023 -0.00046 0.00022 -0.00082 -0.00109 0.00191 -0.00082 -0.00109 0.00191 0.00004 0.00143 -0.00148 0.00004 0.00143 -0.00148 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00006 0.00005 0.00001 -0.00001 -0.00004 0.00003 0.00000 3.65631 3.65631 3.67266 3.67266 3.39770 3.39770 2.66836 2.68183 2.66836 2.68183 2.67247 2.66395 2.67247 2.66395 2.64375 2.64375 2.68535 2.68535 2.66566 2.06371 2.66566 2.06371 2.67512 2.67512 2.02770 2.02770 2.12576 2.06833 2.08910 2.12576 2.06833 2.08910 2.12972 2.04157 2.11190 2.12972 2.04157 2.11190 2.06319 2.12862 2.09138 2.06319 2.12862 2.09138 2.08363 2.08108 2.11847 2.08363 2.08108 2.11847 2.09258 2.10467 2.08593 2.09258 2.10467 2.08593 2.05669 2.12207 2.10443 2.05669 2.12207 2.10443 -0.00007 3.14154 0.00007 -3.14154 -0.00007 3.14154 0.00007 -3.14154 0.00000 -3.14157 3.14157 0.00000 0.00000 3.14157 -3.14158 -0.00001 0.00000 -3.14158 3.14158 0.00000 -0.00001 3.14157 -3.14158 -0.00001 -3.14157 0.00001 0.00001 3.14159 -3.14157 0.00001 0.00000 3.14158 0.00001 3.14157 -3.14156 0.00001 0.00001 3.14158 -3.14157 0.00001 3.14158 -0.00001 -0.00001 -3.14159 3.14157 0.00000 -0.00001 -3.14158 -0.00001 3.14157 -3.14157 0.00000 -0.00001 3.14157 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000127 0.001836 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.322967e-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 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 13 14 19 20 17 18 9 11 10 12 12 13 11 14 15 16 17 18 20 21 19 22 19 20 1.9352 1.9352 1.9442 1.9442 1.7968 1.7968 1.4123 1.4189 1.4123 1.4189 1.4144 1.4093 1.4144 1.4093 1.399 1.399 1.4212 1.4212 1.4104 1.092 1.4104 1.092 1.4156 1.4156 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 9 10 7 7 12 8 8 11 7 7 10 8 8 9 1 1 9 2 2 10 11 11 20 12 12 19 5 5 13 6 6 14 3 3 16 4 4 15 7 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 20 20 20 11 12 12 13 13 11 14 14 10 15 15 9 16 16 9 17 17 10 18 18 20 21 21 19 22 22 13 19 19 14 20 20 16 17 17 15 18 18 116.1938 116.1938 121.7884 118.5079 119.7037 121.7884 118.5079 119.7037 122.0178 117.012 120.9701 122.0178 117.0121 120.9701 118.2288 121.8804 119.8908 118.2288 121.8804 119.8908 119.37 119.2633 121.3667 119.37 119.2633 121.3666 119.9432 120.6512 119.4056 119.9432 120.6512 119.4056 117.8369 121.5033 120.6598 117.8369 121.5033 120.6598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003 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 9 9 12 12 10 10 7 7 13 13 7 7 12 12 8 8 14 14 8 8 11 11 7 7 10 10 8 8 9 9 1 1 9 9 2 2 10 10 11 11 21 21 12 12 22 22 5 5 13 13 6 6 14 7 7 7 7 8 8 8 8 9 9 9 9 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 17 17 17 17 18 18 18 9 9 11 11 10 10 12 12 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 20 20 20 20 19 19 19 19 19 19 19 19 20 20 20 12 13 10 15 11 14 9 16 8 16 8 16 1 17 1 17 7 15 7 15 2 18 2 18 20 21 20 21 19 22 19 22 5 19 5 19 6 20 6 20 4 18 4 18 3 17 3 17 3 16 3 16 4 15 4 -0.0045 179.9952 0.0045 -179.995 -0.0047 179.9954 0.0047 -179.9949 -0.0001 -180.0005 180.0002 -0.0002 -0.0013 180.0002 -180.0017 -0.0002 0.0001 -180.0004 179.9999 -0.0005 -0.0013 179.9999 -180.0011 0.0001 -179.9998 0.0005 0.0006 180.0009 -180.0001 0.0003 0.0003 180.0007 0.0 180.002 -180.0016 0.0004 0.0003 180.0015 -180.0009 0.0003 180.0005 -0.0002 0.0002 -180.0005 180.0013 0.0 0.0009 -180.0004 0.0003 180.0017 -180.0017 -0.0004 0.0002 180.001 -180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 566.6492 AuxInfo=1/0/N:15,16,20,19,11,12,14,13,18,17,10,9,4,3,2,1,6,5,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/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:22BrBrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s5s13;s6s14;s3s16s17;s4s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.097104 0.000000 5.781051 7.677537 0.000000 7.677555 5.781044 10.916380 0.000000 3.262791 8.850521 3.262137 10.253697 0.000000 8.850536 3.262789 10.253690 3.262137 10.601519 0.000000 2.975241 5.311432 6.081296 5.184919 5.074155 5.893295 0.000000 5.311445 2.975228 5.184915 6.081296 5.893294 5.074152 2.926380 0.000000 2.843316 5.335578 4.687547 6.432879 3.985320 6.639628 1.394018 2.471819 0.000000 5.335589 2.843306 6.432873 4.687548 6.639625 3.985322 2.471816 1.394017 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0.83499 0.91553 0.87539 -0.03275 -0.11471 0.22438 1.17438 0.81397 0.73400 0.69856 0.85409 0.87430 0.84892 0.03728 -0.07451 0.27054 1.17438 0.81397 0.73400 0.69856 0.85409 0.87430 0.84892 0.03728 -0.07450 0.27054 0.50393 0.20471 0.50393 0.20471 0.0000 0.0000 0.0003 0.0003 -172.1141 -157.4031 -165.6071 3.8131 -0.0010 -0.0008 -7.0727 7.6383 -0.5656 3.8131 -0.0010 -0.0008 0.0029 0.0002 -0.0571 0.0005 0.0001 -0.0039 0.0008 0.0000 -0.0097 0.0008 -12555.6958 -3232.9110 -202.2483 148.2701 0.0049 56.2115 0.0416 0.0336 0.0581 -2546.2344 -2174.9594 -637.9672 0.0076 0.0004 11.7783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566.6492 AuxInfo=1/0/N:15,16,20,19,11,12,14,13,18,17,10,9,4,3,2,1,6,5,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/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:22BrBrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s5s13;s6s14;s3s16s17;s4s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.204839 0.000000 5.874347 7.803227 0.000000 7.803228 5.874347 11.112032 0.000000 3.341252 9.046429 3.349443 10.481508 0.000000 9.046429 3.341252 10.481508 3.349443 10.894232 0.000000 3.034437 5.356091 6.174513 5.277295 5.213332 6.033171 0.000000 5.356091 3.034437 5.277295 6.174513 6.033171 5.213332 2.910613 0.000000 2.882944 5.408210 4.762224 6.554409 4.104218 6.811605 1.412315 2.478229 0.000000 5.408210 2.882944 6.554408 4.762224 6.811605 4.104218 2.478229 1.412315 2.792998 0.000000 4.447148 4.214206 6.924928 4.202496 6.474483 4.615213 1.418894 2.469725 2.403538 1.414354 0.000000 4.214206 4.447148 4.202496 6.924928 4.615213 6.474483 2.469726 1.418894 1.414354 2.403538 2.784590 0.000000 1.935216 6.757151 4.263601 7.700961 2.792395 8.202996 2.425048 3.754921 1.409340 4.202218 3.695858 2.441734 0.000000 6.757151 1.935216 7.700961 4.263601 8.202996 2.792395 3.754921 2.425048 4.202218 1.409340 2.441733 3.695858 5.611498 0.000000 5.149303 4.767275 8.306087 2.886190 7.616100 4.113357 2.402856 3.747621 3.672710 2.448298 1.399034 4.183566 4.827275 2.832740 0.000000 4.767275 5.149303 2.886190 8.306087 4.113357 7.616100 3.747621 2.402856 2.448298 3.672710 4.183566 1.399034 2.832740 4.827275 5.582570 0.000000 2.944498 7.253416 2.942835 8.983361 1.796779 9.150746 3.729647 4.236508 2.449985 5.051774 4.853435 2.818434 1.421209 6.430167 6.097172 2.455499 0.000000 7.253416 2.944499 8.983361 2.942835 9.150746 1.796779 4.236508 3.729647 5.051774 2.449985 2.818433 4.853435 6.430167 1.421209 2.455499 6.097172 7.432689 0.000000 4.257180 6.549580 1.944210 9.236860 2.797469 8.881285 4.230749 3.701013 2.818624 4.828734 5.035458 2.425291 2.449372 6.091464 6.399548 1.410403 1.415614 7.278693 0.000000 6.549580 4.257180 9.236860 1.944210 8.881284 2.797469 3.701013 4.230749 4.828734 2.818625 2.425291 5.035458 6.091464 2.449372 1.410403 6.399548 7.278693 1.415614 7.397418 0.000000 4.816924 5.858749 8.755266 2.991981 7.639431 4.984901 2.596021 4.622176 4.000061 3.430443 2.154862 4.806407 4.920375 3.924585 1.092021 6.185308 6.290751 3.452084 6.814967 2.187492 0.000000 5.858749 4.816924 2.991981 8.755266 4.984901 7.639432 4.622177 2.596021 3.430443 4.000061 4.806407 2.154862 3.924585 4.920376 6.185309 1.092021 3.452084 6.290751 2.187492 6.814968 6.909125 0.000000 0.1916220 0.0617273 0.0466877 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= 206 207 207 207 207 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= 8256 NPrTT= 39704 LenC2= 7240 LenP2D= 23406. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 3.10D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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 -1581.33238135541 -1581.36329650907 -0.030915153659 -1581.49028029008 -0.126983781010 -1581.48465870076 0.005621589324 -1581.53620060710 -0.051541906341 -1581.53808067207 -0.001880064972 -1581.53840729397 -0.000326621901 -1581.53841902405 -0.000011730078 -1581.53842469716 -0.000005673114 -1581.53842477514 -0.000000077978 -1581.53842478359 -0.000000008449 -1581.53842478467 -0.000000001077 -1581.53842478472 -0.000000000047 -1581.53842478473 -0.000000000014 -1581.53842478 14 1.541610523972e+03 -6.791214936468e+03 2.125926998880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399610. IVT= 171810 IEndB= 171810 NGot= 939524096 MDV= 621819687 LenX= 621819687 LenY= 621769070 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.48984013e-07 -1.61594529e-06 1.31180713e-04 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 -0.000775849 0.016609045 -0.000002134 0.000776376 -0.016612404 -0.000000702 -0.014901463 -0.010980812 0.000001696 0.014901419 0.010980919 0.000001923 -0.043653442 0.019666677 0.000008255 0.043653488 -0.019666827 0.000010026 -0.000527979 0.002808670 -0.000005464 0.000527067 -0.002808860 -0.000004071 -0.003036614 -0.002681136 -0.000007130 0.003038797 0.002681004 -0.000000991 0.008973643 0.000635710 -0.000003772 -0.008972690 -0.000633201 0.000003367 0.000734751 -0.013156478 0.000004418 -0.000737504 0.013156216 0.000002857 0.000802438 0.001896594 0.000007228 -0.000804039 -0.001896802 -0.000000374 0.022906071 -0.007526900 -0.000000621 -0.022905028 0.007532431 -0.000001088 0.008754641 -0.004712041 0.000003110 -0.008754318 0.004708937 -0.000008953 -0.000258950 -0.002801741 -0.000001316 0.000259186 0.002800999 -0.000006264 0.043653488 0.010847482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1581.55281039682 -1581.55284261329 -0.000032216466 -1581.55283550482 0.000007108472 -1581.55284819533 -0.000012690512 -1581.55284833450 -0.000000139169 -1581.55284840343 -0.000000068937 -1581.55284840707 -0.000000003638 -1581.55284840733 -0.000000000257 -1581.55284840745 -0.000000000125 -1581.55284840744 0.000000000010 -1581.55284841 10 1.540637961520e+03 -6.736463701701e+03 2.099132400912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399610. IVT= 171810 IEndB= 171810 NGot= 939524096 MDV= 621819687 LenX= 621819687 LenY= 621769070 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 V V V V V V V V -100.735426 -100.735426 -18.861413 -18.861411 -10.026068 -10.026061 -10.022409 -10.022400 -10.011466 -10.011464 -10.007280 -10.007272 -10.003168 -10.003165 -9.958974 -9.958969 -9.214311 -9.214308 -7.040759 -7.040759 -7.026229 -7.026229 -7.025308 -7.025308 -1.062619 -1.029834 -0.871841 -0.860935 -0.816583 -0.804388 -0.798911 -0.795974 -0.771979 -0.768262 -0.728465 -0.717819 -0.699892 -0.686338 -0.635968 -0.612887 -0.590614 -0.572386 -0.553868 -0.518224 -0.486742 -0.480864 -0.465740 -0.462082 -0.450273 -0.428289 -0.426291 -0.409481 -0.401578 -0.398754 -0.394418 -0.390661 -0.381897 -0.380166 -0.378844 -0.334599 -0.333156 -0.328316 -0.317163 -0.307266 -0.306462 -0.302743 -0.289836 -0.280479 -0.279499 -0.273233 -0.265080 -0.264067 -0.253178 -0.251553 -0.238341 -0.213193 -0.106715 -0.101359 -0.095662 -0.086918 -0.084725 -0.058120 -0.056924 -0.055476 -0.020175 -0.017054 -0.010748 0.029516 0.030483 0.031828 0.040482 0.042563 0.045572 0.048213 0.048763 0.049179 0.050062 0.055588 0.056240 0.068085 0.071473 0.083741 0.105296 0.125806 0.136012 0.155065 0.176639 0.187197 0.189867 0.200380 0.212604 0.215282 0.233857 0.237216 0.244175 0.264414 0.284898 0.294753 0.301754 0.302333 0.310640 0.318281 0.321916 0.332434 0.336849 0.342960 0.346167 0.346251 0.356867 0.363946 0.364163 0.369065 0.372571 0.373117 0.374636 0.376297 0.385131 0.390278 0.393254 0.394154 0.413205 0.415251 0.422888 0.427219 0.435398 0.438706 0.451143 0.454683 0.460860 0.463498 0.475575 0.487110 0.502476 0.506111 0.509679 0.534468 0.560495 0.571067 0.576157 0.577246 0.633216 0.645578 0.663302 0.670208 0.678482 0.679214 0.683802 0.698172 0.710853 0.732614 0.740953 0.806613 0.826224 0.849011 0.858578 0.862216 0.872927 0.875594 0.909466 0.949150 0.970259 0.974195 0.990636 1.008624 1.023467 1.026529 1.074537 1.089316 1.159869 1.168460 1.188785 1.213243 1.343738 1.394837 1.720275 1.768363 5.853299 5.853360 5.887599 5.890606 5.894572 5.895337 7.237263 7.780852 8.262622 8.276863 8.916581 8.935134 22.198188 22.236006 22.471517 22.486647 22.503852 22.535839 22.593889 22.615633 22.638069 22.643337 22.750721 22.752086 41.507875 41.511570 217.742986 217.757146 137.016787 137.016799 29.115034 29.115202 15.954172 15.954935 15.954286 15.955265 15.955746 15.955936 15.955518 15.956305 15.956705 15.957003 15.952787 15.953379 21.398349 21.398342 20.478334 20.478335 20.497965 20.497966 20.498541 20.498545 2.409103 2.698116 1.593291 1.705041 2.280763 1.163963 0.958654 2.240393 1.057245 0.883962 1.456024 1.806837 1.624407 2.020305 1.919017 1.516728 1.682467 1.684769 1.812625 1.399978 2.025922 1.433508 1.458468 1.307100 1.719294 1.259314 1.200495 1.060215 1.747269 1.751755 1.810722 2.378953 1.531912 1.298487 1.235816 1.552836 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2.668973 2.546966 2.465094 2.781827 2.632060 2.457818 2.519171 2.780256 2.942291 2.904936 2.838315 2.904074 2.934696 2.988954 2.969659 2.989067 2.916403 3.629515 3.874539 3.208385 2.869103 2.996856 3.373290 5.461027 5.530142 16.514678 16.514702 16.454438 16.470478 16.574630 16.570027 4.909580 5.263829 4.822935 3.758454 33.275976 32.002505 57.391284 57.405783 57.400457 57.401317 57.396284 57.393362 57.390334 57.393734 57.385197 57.389007 57.385497 57.375689 105.840134 105.842032 561.990898 562.007052 1.540637961520D+03 PT1073.300S Fri Oct 6 15:17:29 2017 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 Cl O O C C C C C C C C C C C C H H 0.121000 0.121001 0.092762 0.092762 0.092632 0.092633 -0.242310 -0.242309 0.456387 0.456386 0.269760 0.269761 -0.407490 -0.407485 -0.355090 -0.355092 -0.087478 -0.087480 -0.231537 -0.231541 0.291363 0.291364 0.00000 -10.02606 -10.02241 -10.02240 -10.01147 -10.01146 -10.00728 -10.00727 -10.00317 -10.00316 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2.53239 -0.21400 -0.31553 0.00000 0.00000 -0.01382 0.01382 0.03733 0.04633 -0.47495 -0.43185 -0.42894 -0.29051 0.04067 0.01641 -0.07647 -0.01753 -0.01062 0.03692 0.14622 0.13097 0.04262 0.01455 -0.01881 0.02452 0.12574 0.07310 -0.04127 -0.02927 -0.00921 0.00136 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S 1.21643 0.79338 1.39664 0.88590 1.36002 0.50233 0.14727 0.53413 0.02375 0.00841 0.02014 1.21643 0.79338 1.39664 0.88590 1.36002 0.50233 0.14727 0.53413 0.02375 0.00841 0.02014 1.21606 0.79009 1.09270 1.19377 1.36183 0.29143 0.37315 0.54227 0.01377 0.01731 0.01966 1.21606 0.79009 1.09270 1.19377 1.36183 0.29143 0.37315 0.54227 0.01377 0.01731 0.01966 0.74385 1.22398 0.97514 1.00930 1.09780 0.92449 1.78449 1.80018 1.80239 0.22848 0.22698 0.22746 0.69423 0.89689 0.91745 0.58683 0.85236 0.95371 0.74385 1.22398 0.97514 1.00930 1.09780 0.92449 1.78449 1.80018 1.80239 0.22848 0.22698 0.22746 0.69423 0.89689 0.91745 0.58683 0.85236 0.95371 1.13234 0.85929 0.94947 0.91591 0.95945 1.16452 1.30779 0.15545 0.35025 0.46292 1.13234 0.85929 0.94947 0.91591 0.95945 1.16452 1.30779 0.15545 0.35025 0.46292 1.17429 0.81398 0.76634 0.25528 0.83073 0.86879 0.87810 -0.15431 -0.06360 0.19449 1.17429 0.81398 0.76634 0.25528 0.83073 0.86879 0.87810 -0.15431 -0.06360 0.19449 1.17434 0.81399 0.77135 0.26766 0.80288 0.90013 0.86664 -0.05829 -0.03155 0.21303 1.17434 0.81399 0.77135 0.26766 0.80288 0.90013 0.86664 -0.05829 -0.03155 0.21303 1.17439 0.81395 0.72398 0.80974 0.91477 0.79056 0.85619 0.07226 -0.05753 0.27560 1.17439 0.81395 0.72398 0.80974 0.91477 0.79056 0.85619 0.07226 -0.05753 0.27560 1.17429 0.81404 0.74892 0.56726 0.88758 0.95987 0.79769 -0.00571 0.18800 0.21194 1.17429 0.81404 0.74892 0.56726 0.88758 0.95987 0.79769 -0.00571 0.18800 0.21194 1.17439 0.81396 0.73378 0.70904 0.80286 0.89637 0.86323 -0.02626 -0.11168 0.22608 1.17439 0.81396 0.73378 0.70904 0.80286 0.89637 0.86323 -0.02626 -0.11168 0.22608 1.17445 0.81400 0.73540 0.70301 0.84255 0.86174 0.84015 0.03280 -0.06609 0.26710 1.17445 0.81400 0.73540 0.70301 0.84255 0.86174 0.84015 0.03280 -0.06609 0.26710 0.50469 0.20255 0.50469 0.20255 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 Cl O O C C C C C C C C C C C C H H 0.111597 0.111597 0.087960 0.087960 0.053990 0.053990 -0.257385 -0.257385 0.435892 0.435892 0.279829 0.279829 -0.373910 -0.373909 -0.343874 -0.343874 -0.081750 -0.081750 -0.205116 -0.205116 0.292766 0.292766 0.00000 -8.68660317e-08 6.41135802e-08 2.19835879e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0001 0.0001 -173.9616 -157.5991 -166.4098 5.2614 -0.0002 -0.0004 -7.9714 8.3910 -0.4196 5.2614 -0.0002 -0.0004 0.0024 0.0000 -0.0083 0.0007 0.0000 -0.0003 0.0007 0.0000 -0.0004 0.0004 -13095.5838 -3312.5795 -203.7202 185.6249 0.0230 65.9691 0.0587 0.0343 0.0762 -2635.8940 -2272.9720 -655.0442 0.0144 0.0084 14.2438 0 -1581.5528484 4.741E-9 3.058E-4 -5.9265419,6.2385331,-0.3119912,3.9117373,-0.0001816,-0.0002876 C01 [X(C12H2Br4Cl2O2)] 0. 0. 0.000022 @ 0.000107609 -0.000137459 -0.000000678 -0.000107593 0.000137482 -0.000000510 0.000219234 0.000052725 -0.000000656 -0.000219236 -0.000052702 -0.000000308 -0.000240082 0.000096272 -0.000000786 0.000240083 -0.000096299 -0.000000475 -0.000301474 -0.000016018 -0.000000133 0.000301458 0.000015980 -0.000000082 0.000476696 -0.000193021 -0.000000097 -0.000476613 0.000193003 -0.000000587 0.000177023 -0.000244359 0.000000572 -0.000177010 0.000244440 0.000000222 -0.000567723 0.000686995 0.000000713 0.000567674 -0.000687029 0.000000900 -0.000189597 -0.000050631 -0.000000348 0.000189490 0.000050641 -0.000000352 0.000866991 -0.000291215 0.000001505 -0.000867000 0.000291258 0.000000719 -0.000878888 -0.000212742 0.000000491 0.000878933 0.000212678 0.000000254 -0.000055217 0.000019833 -0.000000247 0.000055242 -0.000019832 -0.000000116 566.6492 AuxInfo=1/0/N:15,16,20,19,11,12,14,13,18,17,10,9,4,3,2,1,6,5,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/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:22BrBrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s5s13;s6s14;s3s16s17;s4s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000180108 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H2Br4Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 566.6492 0 1 AuxInfo=1/0/N:15,16,20,19,11,12,14,13,18,17,10,9,4,3,2,1,6,5,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/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:22BrBrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s5s13;s6s14;s3s16s17;s4s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7103.inp" -scrdir="/scratch/" chk=000180108-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 000180108 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 78.9183361 34.9688527 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 3 3 3 3 3 3 0 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 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| 0.000896 0.000310 0.002489 0.000945 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.247744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.1405025640 224 492 224 76 76 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 0 566.6492 AuxInfo=1/0/N:15,16,20,19,11,12,14,13,18,17,10,9,4,3,2,1,6,5,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/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:22BrBrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s5s13;s6s14;s3s16s17;s4s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.204838 0.000000 5.874347 7.803227 0.000000 7.803227 5.874347 11.112031 0.000000 3.341251 9.046428 3.349444 10.481507 0.000000 9.046429 3.341252 10.481508 3.349443 10.894232 0.000000 3.034437 5.356092 6.174514 5.277295 5.213331 6.033171 0.000000 5.356091 3.034437 5.277295 6.174513 6.033171 5.213332 2.910613 0.000000 2.882944 5.408210 4.762224 6.554408 4.104217 6.811605 1.412315 2.478229 0.000000 5.408210 2.882944 6.554408 4.762223 6.811604 4.104218 2.478229 1.412315 2.792997 0.000000 4.447148 4.214207 6.924928 4.202496 6.474482 4.615213 1.418894 2.469726 2.403537 1.414354 0.000000 4.214206 4.447148 4.202496 6.924927 4.615212 6.474483 2.469726 1.418894 1.414354 2.403537 2.784590 0.000000 1.935215 6.757151 4.263600 7.700961 2.792394 8.202996 2.425049 3.754921 1.409341 4.202218 3.695858 2.441733 0.000000 6.757150 1.935216 7.700961 4.263599 8.202995 2.792395 3.754921 2.425049 4.202218 1.409341 2.441733 3.695858 5.611499 0.000000 5.149303 4.767275 8.306087 2.886190 7.616099 4.113358 2.402856 3.747621 3.672709 2.448298 1.399034 4.183565 4.827275 2.832740 0.000000 4.767274 5.149303 2.886190 8.306086 4.113357 7.616100 3.747621 2.402856 2.448298 3.672709 4.183565 1.399034 2.832740 4.827275 5.582570 0.000000 2.944498 7.253417 2.942835 8.983361 1.796778 9.150747 3.729647 4.236508 2.449986 5.051774 4.853436 2.818434 1.421209 6.430168 6.097172 2.455499 0.000000 7.253416 2.944499 8.983361 2.942834 9.150746 1.796779 4.236508 3.729647 5.051774 2.449986 2.818434 4.853436 6.430168 1.421209 2.455499 6.097172 7.432690 0.000000 4.257180 6.549580 1.944210 9.236859 2.797469 8.881284 4.230749 3.701012 2.818624 4.828734 5.035457 2.425291 2.449371 6.091464 6.399547 1.410403 1.415615 7.278693 0.000000 6.549580 4.257181 9.236859 1.944209 8.881283 2.797470 3.701012 4.230749 4.828734 2.818624 2.425291 5.035457 6.091464 2.449371 1.410403 6.399547 7.278693 1.415615 7.397418 0.000000 4.816924 5.858749 8.755266 2.991981 7.639431 4.984901 2.596020 4.622177 4.000061 3.430443 2.154862 4.806407 4.920376 3.924585 1.092021 6.185308 6.290751 3.452084 6.814967 2.187492 0.000000 5.858748 4.816924 2.991981 8.755265 4.984900 7.639432 4.622177 2.596020 3.430443 4.000061 4.806407 2.154862 3.924585 4.920376 6.185308 1.092021 3.452084 6.290751 2.187492 6.814967 6.909125 0.000000 C12H2Br4Cl2O2 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 0 566.6492 AuxInfo=1/0/N:15,16,20,19,11,12,14,13,18,17,10,9,4,3,2,1,6,5,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/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:22BrBrBrBrClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s5s13;s6s14;s3s16s17;s4s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.1916220 0.0617273 0.0466877 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= 8256 NPrTT= 39704 LenC2= 7240 LenP2D= 23406. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 3.10D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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 -1581.36637228730 -1581.38881519878 -0.022442911484 -1581.49968926964 -0.110874070861 -1581.50087133750 -0.001182067854 -1581.55003227835 -0.049160940858 -1581.55244821789 -0.002415939537 -1581.55284084154 -0.000392623648 -1581.55285221444 -0.000011372897 -1581.55285933474 -0.000007120307 -1581.55285939574 -0.000000061000 -1581.55285940339 -0.000000007651 -1581.55285940430 -0.000000000911 -1581.55285940439 -0.000000000082 -1581.55285940438 0.000000000010 -1581.55285940 14 1.540637916381e+03 -6.736463674044e+03 2.099132395694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399962. IVT= 172162 IEndB= 172162 NGot= 939524096 MDV= 621819335 LenX= 621819335 LenY= 621768718 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= 25200 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323234940. 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= 25200 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. 68 vectors produced by pass 0 Test12= 1.63D-14 1.45D-09 XBig12= 7.79D+02 1.62D+01. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.63D-14 1.45D-09 XBig12= 1.73D+02 3.51D+00. 66 vectors produced by pass 2 Test12= 1.63D-14 1.45D-09 XBig12= 2.19D+00 2.46D-01. 66 vectors produced by pass 3 Test12= 1.63D-14 1.45D-09 XBig12= 6.44D-03 9.32D-03. 66 vectors produced by pass 4 Test12= 1.63D-14 1.45D-09 XBig12= 2.79D-06 2.33D-04. 32 vectors produced by pass 5 Test12= 1.63D-14 1.45D-09 XBig12= 6.26D-10 2.27D-06. 3 vectors produced by pass 6 Test12= 1.63D-14 1.45D-09 XBig12= 1.04D-13 4.23D-08. 1 vectors produced by pass 7 Test12= 1.63D-14 1.45D-09 XBig12= 5.14D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.433 -16.928 270.871 0.008 -0.008 70.432 611.150 -26.327 545.585 0.005 -0.019 100.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1860.400S Fri Oct 6 15:25:23 2017 -100.73542 -100.73542 -18.86141 -18.86141 -10.02607 -10.02606 -10.02241 -10.02240 -10.01147 -10.01146 -10.00728 -10.00727 -10.00317 -10.00317 -9.95898 -9.95897 -9.21431 -9.21431 -7.04076 -7.04076 -7.02623 -7.02623 -7.02531 -7.02531 -1.06262 -1.02984 -0.87184 -0.86094 -0.81658 -0.80439 -0.79891 -0.79597 -0.77198 -0.76826 -0.72847 -0.71782 -0.69989 -0.68634 -0.63597 -0.61289 -0.59061 -0.57239 -0.55387 -0.51822 -0.48674 -0.48086 -0.46574 -0.46209 -0.45027 -0.42829 -0.42629 -0.40948 -0.40158 -0.39875 -0.39442 -0.39066 -0.38190 -0.38017 -0.37884 -0.33460 -0.33316 -0.32832 -0.31716 -0.30726 -0.30646 -0.30274 -0.28984 -0.28048 -0.27950 -0.27323 -0.26508 -0.26407 -0.25318 -0.25155 -0.23834 -0.21319 -0.10672 -0.10136 -0.09566 -0.08692 -0.08473 -0.05812 -0.05693 -0.05548 -0.02017 -0.01705 -0.01076 0.02952 0.03050 0.03183 0.04048 0.04257 0.04558 0.04821 0.04876 0.04918 0.05007 0.05559 0.05626 0.06810 0.07147 0.08374 0.10530 0.12581 0.13601 0.15506 0.17664 0.18717 0.18986 0.20038 0.21260 0.21528 0.23384 0.23721 0.24417 0.26442 0.28490 0.29475 0.30175 0.30232 0.31064 0.31828 0.32191 0.33243 0.33682 0.34296 0.34617 0.34625 0.35687 0.36394 0.36417 0.36906 0.37258 0.37313 0.37463 0.37629 0.38511 0.39027 0.39323 0.39415 0.41320 0.41525 0.42288 0.42721 0.43538 0.43871 0.45113 0.45469 0.46086 0.46349 0.47558 0.48711 0.50248 0.50611 0.50968 0.53447 0.56049 0.57107 0.57616 0.57724 0.63322 0.64558 0.66332 0.67021 0.67848 0.67922 0.68380 0.69818 0.71086 0.73261 0.74096 0.80661 0.82623 0.84902 0.85857 0.86223 0.87293 0.87561 0.90947 0.94915 0.97026 0.97420 0.99064 1.00863 1.02346 1.02653 1.07453 1.08931 1.15987 1.16845 1.18878 1.21325 1.34374 1.39484 1.72027 1.76836 5.85330 5.85336 5.88761 5.89062 5.89457 5.89534 7.23726 7.78084 8.26262 8.27686 8.91658 8.93513 22.19819 22.23601 22.47152 22.48665 22.50385 22.53584 22.59389 22.61563 22.63807 22.64334 22.75072 22.75209 41.50787 41.51157 217.74299 217.75715 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 Cl O O C C C C C C C C C C C C H H 0.111588 0.111588 0.087964 0.087964 0.053986 0.053985 -0.257362 -0.257362 0.435858 0.435858 0.279808 0.279808 -0.373849 -0.373849 -0.343873 -0.343873 -0.081741 -0.081741 -0.205144 -0.205145 0.292765 0.292765 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 20 Br Br Br Br Cl Cl O O C C C C C C C C C C C C 0.111588 0.111588 0.087964 0.087964 0.053986 0.053985 -0.257362 -0.257362 0.435858 0.435858 0.279808 0.279808 -0.373849 -0.373849 -0.051108 -0.051108 -0.081741 -0.081741 -0.205144 -0.205145 0.00000 -6.00368569e-07 -1.85766598e-06 -2.20335000e-05 3.77433263e+02 -1.69276098e+01 2.70870652e+02 8.48599052e-03 -8.27589930e-03 7.04321882e+01 -3.3711 -3.0705 -0.0016 -0.0015 -0.0009 2.9333 18.1292 31.0408 58.7341 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 18.1292 31.0408 58.7335 62.3759 65.9732 101.6871 110.2082 133.1616 137.0472 156.3770 156.9061 184.7125 185.8252 195.1373 242.6295 250.0416 265.7484 288.8039 294.5906 353.9919 357.3365 397.4462 405.5759 494.4352 518.0618 518.9225 519.3684 562.0647 581.1435 596.3862 613.2542 637.2652 694.4362 707.9510 708.8541 757.9295 785.7964 858.3147 862.9114 862.9597 901.6417 927.1271 1100.8264 1110.6528 1147.8550 1148.9838 1218.8990 1272.5208 1325.1036 1339.0792 1357.1235 1358.5842 1419.7171 1425.4056 1544.9895 1561.4159 1574.6339 1611.4922 3187.7097 3187.7670 39.5768 18.8987 40.1735 32.7050 38.7957 73.9722 8.7984 40.4392 35.2191 10.5158 14.0324 36.7848 39.9311 44.6353 36.2059 7.0405 24.6312 7.8994 14.7100 12.0710 12.6309 12.8925 18.3681 9.0512 4.4698 4.6134 8.8785 8.5810 12.0051 12.1590 12.2189 11.9484 8.2797 7.6756 10.1500 8.9460 9.9568 8.2705 1.3951 1.4081 12.6215 12.1075 6.5745 8.9845 2.0041 2.1112 3.7238 3.9710 10.3987 9.9267 10.8279 6.7553 4.8880 6.0749 11.0474 8.4681 11.1557 9.4045 1.0931 1.0931 0.0077 0.0107 0.0817 0.0750 0.0995 0.4507 0.0630 0.4225 0.3897 0.1515 0.2035 0.7395 0.8124 1.0014 1.2558 0.2593 1.0249 0.3882 0.7521 0.8912 0.9503 1.1999 1.7802 1.3037 0.7068 0.7319 1.4110 1.5972 2.3888 2.5480 2.7075 2.8589 2.3525 2.2666 3.0049 3.0279 3.6223 3.5898 0.6120 0.6178 6.0454 6.1317 4.6941 6.5298 1.5558 1.6421 3.2596 3.7886 10.7579 10.4874 11.7498 7.3463 5.8047 7.2722 15.5368 12.1640 16.2969 14.3894 6.5441 6.5444 0.0074 0.0174 0.0000 0.1599 0.0227 0.0000 0.0000 0.0000 0.5540 0.3167 0.0000 0.0105 0.0000 0.0000 0.3496 2.8274 0.0000 0.0000 1.5340 0.0000 5.2653 0.0000 10.9680 14.6764 2.1115 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0000 11.6070 0.0000 63.2541 74.6738 0.0000 39.6655 51.0511 0.0031 249.0294 0.0001 4.0630 0.0000 0.0000 107.2987 0.0000 185.9943 0.0000 53.9256 267.1143 0.0000 1168.8479 0.0000 110.7082 0.0000 0.0000 33.6746 6.3917 0.0000 35 35 35 35 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 0.35 0.00 0.00 0.35 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 -0.38 0.00 0.00 -0.38 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.60 0.00 0.00 -0.60 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 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0.00 -0.02 -0.13 0.00 -0.27 0.59 0.00 -0.27 0.59 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 -0.02 -0.06 0.00 -0.02 -0.06 0.00 0.01 -0.06 0.00 0.01 -0.06 0.00 -0.05 -0.05 0.00 -0.05 -0.05 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.07 0.03 0.00 0.07 0.03 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.07 -0.10 0.00 -0.07 0.10 0.00 0.14 -0.24 0.00 -0.14 0.24 0.00 -0.19 0.55 0.00 0.19 -0.55 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.05 0.02 0.00 0.05 -0.02 0.00 -0.01 -0.06 0.00 0.01 0.06 0.00 -0.11 -0.02 0.00 0.11 0.02 0.00 0.06 0.01 0.00 -0.06 -0.01 0.00 0.16 -0.01 0.00 -0.16 0.01 0.00 -0.12 -0.01 0.00 0.12 0.01 0.00 -0.07 0.27 0.00 0.07 -0.27 0.00 0.27 -0.22 0.00 -0.27 0.22 0.00 0.32 -0.16 0.00 -0.32 0.16 0.00 -0.05 -0.04 0.00 0.05 0.04 0.00 0.08 0.08 0.00 -0.08 -0.08 0.00 -0.10 -0.06 0.00 0.10 0.06 0.00 0.12 0.12 0.00 -0.12 -0.12 0.00 -0.14 -0.06 0.00 0.14 0.06 0.00 0.17 0.06 0.00 -0.17 -0.06 0.00 0.19 0.01 0.00 -0.19 -0.01 0.00 -0.12 -0.06 0.00 0.12 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