Gaussian 09 GINC-KIMIK2024 CBGUSER 000277069 EM64L-G09RevD.01 21-Mar-2018 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 266.0491999999998 0 1 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24BrON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19778.inp" -scrdir="/scratch/" chk=000277069.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 000277069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 15 15 16 11 3 24 8 5 6 9 7 10 8 11 8 12 13 17 15 18 14 16 19 14 20 21 16 22 23 1.8987 1.3901 1.0154 1.3038 1.4763 1.4263 1.3857 1.4404 1.382 1.4837 1.3802 1.486 1.3808 1.4126 1.0878 1.4118 1.0873 1.4023 1.4116 1.0907 1.3972 1.0911 1.0894 1.3913 1.0897 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 2 5 5 6 4 4 7 4 4 8 5 5 8 3 3 6 4 4 13 5 5 15 1 1 6 7 7 16 9 9 14 11 11 13 10 10 16 12 12 15 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 8 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 17 17 15 18 18 6 14 14 16 19 19 14 20 20 13 21 21 16 22 22 15 23 23 102.4985 113.6613 106.9462 134.2474 118.8063 108.5718 131.1234 120.3047 110.7791 122.1482 127.0727 109.0357 120.9531 130.0113 118.3435 136.9893 104.6672 118.6674 121.2255 120.1071 118.3998 121.3338 120.2664 114.1357 126.6339 119.2305 118.22 120.8206 120.9595 122.2906 118.6285 119.0808 118.8569 120.377 120.7661 121.1599 118.9262 119.9138 120.9625 119.0197 120.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 24 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 5 5 18 18 1 1 6 6 7 7 19 19 9 9 20 20 10 10 22 22 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 3 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 31971 LenC2= 5827 LenP2D= 20184. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.30D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01145 0.01426 0.01495 0.01575 0.01635 0.01724 0.01746 0.01811 0.02008 0.02018 0.02062 0.02073 0.02080 0.02092 0.02123 0.02134 0.02186 0.02197 0.02207 0.02232 0.02965 0.14505 0.15730 0.16000 0.16000 0.16000 0.16006 0.16017 0.16376 0.17777 0.21721 0.21963 0.22240 0.22570 0.22856 0.24028 0.24546 0.25049 0.25114 0.25259 0.29696 0.32259 0.34620 0.34688 0.34736 0.34851 0.34913 0.34944 0.35096 0.35304 0.36097 0.37766 0.40331 0.41128 0.42982 0.43722 0.44332 0.45055 0.45742 0.45942 0.47167 0.47721 0.49312 0.53964 0.64813 0.73517 RFO step: Lambda=-2.36804386D-06. 1 2 3 0.00106201 0.00000101 0.00000000 0.00000100 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.70055 2.75135 1.87472 2.50514 2.78978 2.71998 2.65529 2.70554 2.65874 2.81824 2.66168 2.80737 2.66699 2.67348 2.06829 2.67689 2.06992 2.67738 2.67768 2.06092 2.67144 2.06930 2.06635 2.67674 2.07033 2.07010 1.78135 1.94058 1.89212 2.26852 2.12254 1.90006 2.27558 2.10754 1.88009 2.06786 2.33524 1.88410 2.10342 2.29567 2.11461 2.30016 1.86841 2.07157 2.10977 2.10185 2.07080 2.11373 2.09866 2.14571 2.03690 2.10058 2.06751 2.10225 2.11343 2.10662 2.09901 2.07756 2.09720 2.08797 2.09801 2.10604 2.08981 2.08734 2.11106 2.08610 2.08603 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00012 0.00021 -0.00021 -0.00022 0.00001 -0.00008 0.00013 0.00009 0.00001 0.00007 -0.00011 0.00009 0.00005 0.00020 0.00006 0.00017 0.00006 0.00005 0.00023 -0.00001 0.00005 0.00003 0.00007 0.00004 0.00004 0.00002 -0.00011 -0.00004 0.00000 0.00018 -0.00018 -0.00002 0.00003 0.00000 0.00009 0.00027 -0.00036 0.00003 0.00004 -0.00007 -0.00019 0.00029 -0.00010 0.00001 0.00006 -0.00007 0.00001 0.00001 -0.00002 -0.00046 0.00054 -0.00008 -0.00002 0.00002 0.00000 0.00001 -0.00006 0.00005 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00144 0.00035 -0.00034 0.00037 0.00047 -0.00031 -0.00004 -0.00014 0.00053 0.00002 -0.00018 -0.00019 0.00008 -0.00004 0.00025 -0.00010 0.00005 0.00013 0.00002 -0.00017 0.00010 -0.00011 -0.00020 -0.00002 -0.00002 -0.00066 -0.00066 -0.00019 0.00075 -0.00056 -0.00003 0.00022 -0.00018 0.00007 0.00049 -0.00056 0.00037 0.00010 -0.00047 -0.00029 0.00050 -0.00022 0.00017 -0.00003 -0.00013 0.00013 -0.00034 0.00022 -0.00155 0.00178 -0.00023 0.00014 -0.00039 0.00026 0.00029 -0.00034 0.00005 -0.00016 0.00023 -0.00007 0.00001 0.00032 -0.00033 -0.00018 0.00037 -0.00018 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 0.00004 -0.00065 -0.00013 -0.00039 -0.00042 0.00040 0.00014 0.00002 0.00033 0.00009 0.00032 0.00016 0.00030 0.00021 0.00012 0.00024 -0.00003 0.00038 -0.00003 0.00005 0.00000 0.00030 0.00019 0.00010 0.00004 -0.00041 0.00042 0.00024 0.00004 -0.00028 -0.00003 -0.00009 0.00012 0.00007 0.00042 -0.00049 0.00001 0.00007 -0.00007 -0.00019 0.00047 -0.00028 0.00006 0.00045 -0.00051 -0.00009 0.00034 -0.00025 -0.00018 0.00038 -0.00019 -0.00019 0.00033 -0.00013 -0.00010 -0.00019 0.00029 0.00010 -0.00019 0.00010 0.00005 -0.00053 0.00048 0.00005 -0.00030 0.00025 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00095 0.00148 -0.00030 -0.00047 -0.00002 0.00005 0.00009 0.00010 -0.00012 0.00086 0.00011 0.00015 -0.00003 0.00037 0.00017 0.00037 0.00014 0.00002 0.00051 -0.00001 -0.00013 0.00009 0.00019 -0.00002 0.00008 0.00003 -0.00107 -0.00023 0.00005 0.00079 -0.00083 -0.00007 0.00013 -0.00006 0.00014 0.00091 -0.00105 0.00038 0.00016 -0.00054 -0.00048 0.00098 -0.00050 0.00022 0.00042 -0.00064 0.00003 0.00000 -0.00003 -0.00173 0.00216 -0.00043 -0.00006 -0.00007 0.00012 0.00019 -0.00053 0.00034 -0.00006 0.00003 0.00003 0.00006 -0.00021 0.00015 -0.00013 0.00006 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.69960 2.75283 1.87442 2.50466 2.78976 2.72003 2.65538 2.70564 2.65862 2.81911 2.66179 2.80752 2.66695 2.67386 2.06846 2.67726 2.07005 2.67740 2.67819 2.06090 2.67131 2.06939 2.06654 2.67672 2.07040 2.07012 1.78028 1.94035 1.89217 2.26931 2.12171 1.90000 2.27571 2.10748 1.88023 2.06877 2.33419 1.88448 2.10358 2.29512 2.11414 2.30114 1.86791 2.07179 2.11018 2.10121 2.07084 2.11372 2.09863 2.14398 2.03906 2.10015 2.06746 2.10218 2.11355 2.10681 2.09848 2.07789 2.09713 2.08801 2.09804 2.10609 2.08961 2.08749 2.11092 2.08616 2.08610 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000537 0.000101 0.008509 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.278685e-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 R25 R26 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 15 15 16 11 3 24 8 5 6 9 7 10 8 11 8 12 13 17 15 18 14 16 19 14 20 21 16 22 23 1.9582 1.456 0.9921 1.3257 1.4763 1.4394 1.4051 1.4317 1.4069 1.4913 1.4085 1.4856 1.4113 1.4147 1.0945 1.4165 1.0954 1.4168 1.417 1.0906 1.4137 1.095 1.0935 1.4165 1.0956 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 2 5 5 6 4 4 7 4 4 8 5 5 8 3 3 6 4 4 13 5 5 15 1 1 6 7 7 16 9 9 14 11 11 13 10 10 16 12 12 15 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 8 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 17 17 15 18 18 6 14 14 16 19 19 14 20 20 13 21 21 16 22 22 15 23 23 102.0637 111.1872 108.4107 129.9766 121.6127 108.8656 130.381 120.7534 107.721 118.4797 133.7994 107.9509 120.5172 131.5319 121.1584 131.7897 107.0519 118.6922 120.8807 120.4271 118.6482 121.1077 120.2441 122.9399 116.7059 120.3542 118.4597 120.4498 121.0905 120.7005 120.2643 119.0352 120.1607 119.6321 120.2072 120.667 119.7374 119.5956 120.9546 119.5247 119.5207 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 24 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 5 5 18 18 1 1 6 6 7 7 19 19 9 9 20 20 10 10 22 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 3 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 8 6 7 7 10 7 10 8 11 8 11 13 17 13 17 8 12 8 12 15 18 15 18 3 7 3 7 1 14 1 14 3 6 3 6 16 19 16 19 14 20 14 20 16 22 16 22 13 21 13 21 15 23 15 23 11 21 11 21 12 23 12 -180.0003 180.0 0.0001 0.0 179.9999 -179.9999 0.0 0.0 -179.9999 -180.0001 0.0 179.9999 -0.0001 -0.0001 -180.0 0.0 179.9999 -179.9999 0.0 -179.9998 0.0001 0.0 180.0 -179.9999 0.0001 0.0 179.9999 -180.0 0.0 0.0002 180.0002 179.9999 0.0 0.0 -179.9999 -0.0001 180.0 179.9998 -0.0002 0.0001 -180.0 180.0 0.0 0.0 180.0 -180.0 0.0 180.0 0.0 0.0 -180.0 0.0001 180.0001 -180.0 0.0 0.0 179.9999 180.0 0.0 0.0 -180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0491999999998 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24BrON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.820421 0.000000 2.588139 1.390062 0.000000 4.140760 4.643058 3.600067 0.000000 5.035455 4.322840 3.678295 1.476276 0.000000 2.766448 3.638139 2.395404 1.426286 2.332623 0.000000 4.563209 2.959625 2.596388 2.368257 1.440399 2.350758 0.000000 3.099995 2.255379 1.303762 2.395250 2.383085 1.483717 1.485978 0.000000 4.718833 5.946066 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21486 0.77696 1.36866 0.95851 1.33227 0.48344 0.18100 0.54244 0.02713 0.01377 0.02231 1.13246 0.85926 0.96063 0.94380 1.10204 0.97756 1.31690 0.35339 0.22335 0.52393 1.16017 0.82962 0.93309 0.78072 0.99976 0.92654 0.86915 0.16808 0.10121 0.29107 1.17432 0.81370 0.75706 0.41195 0.91531 0.92808 0.78037 -0.15473 -0.13563 0.21308 1.17432 0.81370 0.75533 0.43446 0.91578 0.92511 0.77848 -0.10526 -0.19933 0.21688 1.17428 0.81370 0.75056 0.43267 0.92154 0.91007 0.80416 -0.22148 0.12153 0.21182 1.17431 0.81375 0.75260 0.43204 0.92497 0.90174 0.79682 -0.08148 -0.27793 0.22234 1.17431 0.81374 0.76597 0.32781 0.91962 0.88142 0.80298 0.23224 0.03221 0.20798 1.17432 0.81403 0.74965 0.54481 0.91976 0.94994 0.77046 0.08860 0.17649 0.24014 1.17432 0.81400 0.75012 0.54828 0.92354 0.95138 0.76597 0.06242 0.20198 0.23834 1.17439 0.81382 0.73603 0.75767 0.94393 0.81472 0.82139 0.06513 -0.03935 0.27256 1.17435 0.81396 0.75377 0.56782 0.92562 0.96415 0.74211 0.05260 0.23152 0.22447 1.17439 0.81411 0.75702 0.50325 0.92538 0.93021 0.75892 0.01803 0.09469 0.24439 1.17436 0.81406 0.75468 0.52696 0.95047 0.90463 0.77468 0.16339 -0.02143 0.22029 1.17440 0.81410 0.75750 0.50925 0.92958 0.93493 0.75074 0.07222 0.04937 0.23993 1.17438 0.81411 0.75487 0.51741 0.94273 0.91959 0.75845 0.14815 -0.03606 0.24419 0.51881 0.22723 0.51950 0.22401 0.51403 0.19091 0.51694 0.24976 0.51408 0.23483 0.51849 0.24853 0.51828 0.24553 0.47163 0.14256 -1.3173 -0.8742 0.0005 1.5810 -93.0281 -80.3788 -106.2678 -4.1272 -0.0013 -0.0003 0.1968 12.8461 -13.0429 -4.1272 -0.0013 -0.0003 -93.4099 -9.3335 0.0248 -26.7500 -47.8970 0.0145 -21.0035 -13.6317 0.0110 0.0051 -2958.4831 -1422.2741 -121.6691 -263.3862 0.1667 -194.8022 0.0718 0.2369 0.0992 -815.4254 -613.2122 -364.1871 0.0318 0.0618 -66.9890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0491999999998 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24BrON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.612683 0.000000 3.240926 1.455953 0.000000 4.294591 4.634085 3.621818 0.000000 5.320429 4.233299 3.663619 1.476290 0.000000 2.969541 3.717439 2.455066 1.439354 2.365032 0.000000 4.987647 2.852829 2.566941 2.365607 1.431709 2.393843 0.000000 3.551092 2.296151 1.325661 2.366986 2.359628 1.491350 1.485597 0.000000 4.803744 6.001350 4.890523 1.405119 2.611369 2.483213 3.740230 3.710215 0.000000 6.711543 5.298174 4.957657 2.617296 1.406944 3.744360 2.467654 3.699156 3.290561 0.000000 1.958247 4.588052 3.154327 2.447255 3.688542 1.408498 3.789357 2.667534 2.847821 5.008814 0.000000 6.184547 2.914966 3.305467 3.704202 2.468536 3.785983 1.411308 2.641796 5.022326 2.867807 5.162925 0.000000 4.227700 6.556293 5.255024 2.425831 3.850447 2.838859 4.746627 4.302773 1.414747 4.685845 2.453247 6.119027 0.000000 2.887184 5.967257 4.552129 2.811150 4.269823 2.451148 4.770577 3.905137 2.458076 5.392323 1.416810 6.181385 1.413666 0.000000 7.635996 5.317231 5.364272 3.855251 2.428398 4.744170 2.818206 4.280522 4.686681 1.416549 6.105746 2.465545 6.064928 6.666245 0.000000 7.410983 4.311523 4.691809 4.270739 2.813594 4.758331 2.430132 3.872186 5.390399 2.461669 6.166817 1.416968 6.663955 6.994502 1.416469 0.000000 5.897899 6.789702 5.797558 2.179663 2.921662 3.477555 4.263276 4.543853 1.094494 3.110313 3.942314 5.385834 2.183530 3.450057 4.517890 5.472067 0.000000 7.217814 6.318812 5.847452 2.935241 2.184422 4.278606 3.466687 4.542523 3.119053 1.095352 5.377866 3.963130 4.524152 5.480034 2.183910 3.453353 2.583882 0.000000 6.319311 2.313877 3.166551 4.542133 3.459177 4.329333 2.177434 2.954016 5.915356 3.958392 5.615292 1.090589 6.900268 6.779236 3.457434 2.189332 6.376331 5.053719 0.000000 5.052643 7.651060 6.341820 3.423654 4.775678 3.933693 5.779673 5.396257 2.182232 5.431917 3.438375 7.126822 1.095026 2.167987 6.842419 7.570157 2.520926 5.080253 7.947667 0.000000 2.947827 6.737972 5.288616 3.904613 5.361555 3.437413 5.806297 4.825486 3.447769 6.479894 2.176003 7.212272 2.179354 1.093465 7.759658 8.070645 4.352271 6.528466 7.752265 2.495318 0.000000 8.698152 6.350412 6.455428 4.777785 3.423337 5.776959 3.913693 5.374471 5.428752 2.178641 7.110756 3.451944 6.837939 7.568604 1.095569 2.177036 5.069449 2.511698 4.356141 7.516723 8.657480 0.000000 8.348372 4.822525 5.454660 5.364908 3.908963 5.797761 3.424457 4.797723 6.478966 3.448455 7.203434 2.176618 7.759212 8.074375 2.176126 1.095448 6.519767 4.350253 2.520049 8.660158 9.145416 2.497312 0.000000 4.646281 0.992060 1.925547 5.442202 5.174656 4.372004 3.822495 3.075262 6.767188 6.279317 5.020082 3.884498 7.180558 6.433568 6.304604 5.263850 7.618522 7.288162 3.182672 8.266814 7.090124 7.330292 5.701641 0.000000 0.7238782 0.2884602 0.2062651 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6216 NPrTT= 31971 LenC2= 5823 LenP2D= 20061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.26D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -642.441589470494 -642.460401000469 -0.018811529974 -642.564935798514 -0.104534798046 -642.333194430455 0.231741368059 -642.621342400899 -0.288147970444 -642.637480973631 -0.016138572732 -642.639344642608 -0.001863668977 -642.639446850066 -0.000102207458 -642.639458364284 -0.000011514218 -642.639462232061 -0.000003867777 -642.639462607773 -0.000000375712 -642.639462651102 -0.000000043329 -642.639462655761 -0.000000004659 -642.639462656072 -0.000000000311 -642.639462656097 -0.000000000025 -642.639462656094 0.000000000003 -642.639462656 16 6.314274844525e+02 -3.415447763223e+03 1.179429937370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.18275749e-01 -3.43949702e-01 1.93465391e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.054638991 0.011051630 -0.000007485 -0.023630358 0.041671957 0.000003732 -0.001284193 -0.000629906 0.000000717 -0.007799345 0.016364396 0.000000111 0.014025385 0.012556315 -0.000004172 -0.015286836 0.005840789 -0.000005826 0.017002215 0.001496674 -0.000005621 -0.003613052 -0.038111455 0.000011723 0.002118807 -0.011463154 0.000002765 -0.007471251 -0.008995415 0.000003315 -0.002897668 -0.002758539 0.000000433 -0.015316326 0.009812513 0.000000414 0.000801925 -0.014104793 0.000000247 0.013161552 0.008159227 -0.000001095 -0.002350237 -0.015761612 0.000001602 -0.008550869 0.013077672 0.000000587 -0.000964370 -0.004917041 0.000000043 0.000915100 -0.005291730 -0.000000070 -0.000357214 0.001053253 0.000000569 0.002751080 -0.001719721 -0.000000212 0.003396077 0.000176742 -0.000000827 -0.003572255 -0.002212829 0.000000411 -0.004160197 0.000365315 0.000000247 -0.011556962 -0.015660289 -0.000001608 0.054638991 0.011879239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -642.670716661851 -642.670731029235 -0.000014367384 -642.670729548107 0.000001481128 -642.670731759528 -0.000002211421 -642.670731811075 -0.000000051547 -642.670731837846 -0.000000026771 -642.670731843451 -0.000000005606 -642.670731843595 -0.000000000144 -642.670731843650 -0.000000000055 -642.670731843672 -0.000000000022 -642.670731844 10 6.306689380422e+02 -3.386867369388e+03 1.165513110651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.04481 0.00000 0.00000 -0.17520 0.28212 0.06816 0.00001 -0.12631 0.05592 -0.13303 -0.01667 -0.05469 -0.05004 -0.07285 0.00000 0.07725 -0.33439 0.55885 0.48481 -0.61670 0.18197 0.40405 -1.73260 0.24535 -0.11417 0.08800 0.18739 0.00116 -0.31997 0.02591 0.06695 0.01956 0.35546 0.06041 0.01981 -0.09072 0.07734 -0.03311 -0.07623 0.01211 0.07223 0.07978 -0.08506 0.14055 0.01513 0.11678 0.02027 -0.01442 -0.00396 -0.00257 -0.00594 0.00670 0.00605 -0.00347 0.01295 -0.00805 -0.01142 0.00216 -0.00047 -0.00754 0.01368 -0.05028 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21443 0.78354 1.27225 1.03812 1.34743 0.44522 0.25969 0.54869 0.02636 0.01389 0.02262 1.13251 0.85925 0.96409 0.93697 1.05478 1.00414 1.32074 0.34961 0.24770 0.54017 1.16028 0.82963 0.93495 0.82624 0.91340 0.95975 0.86482 0.10556 0.13709 0.28225 1.17435 0.81372 0.75463 0.45844 0.91031 0.91966 0.77636 -0.11662 -0.15358 0.22275 1.17434 0.81372 0.75362 0.45584 0.91117 0.92608 0.77430 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0.25356 0.51533 0.25190 0.48256 0.13510 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C C C C C C C H H H H H H H H 0.027756 -0.409962 -0.013971 0.239985 0.210011 0.268995 0.261653 -0.231239 -0.420735 -0.398151 -0.353702 -0.401167 -0.229766 -0.216727 -0.231073 -0.236338 0.252644 0.247425 0.301745 0.236502 0.250126 0.230878 0.232772 0.382337 0.00000 -5.77626193e-01 -6.02410393e-01 1.16330502e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4682 -1.5312 0.0003 2.1213 -91.3023 -81.8626 -106.8825 -5.7439 -0.0015 -0.0009 2.0468 11.4865 -13.5333 -5.7439 -0.0015 -0.0009 -110.0472 -16.6889 0.0248 -41.0727 -44.4664 0.0129 -28.4965 -13.7145 0.0074 0.0050 -3247.0010 -1419.6475 -122.9308 -240.7872 0.1772 -245.8753 0.0555 0.2592 0.0940 -837.8232 -673.2860 -362.0575 0.0265 0.0697 -67.9492 0 -642.6707318 8.232E-9 1.484E-4 1.5217657,8.5399444,-10.0617101,-4.2704342,-0.0011491,-0.0006749 C01 [X(C13H8Br1N1O1)] -0.5776262 -0.6024104 0.0001163 @ -0.000291976 0.000024732 0.000000037 -0.000197804 0.000274793 0.000000046 0.000376157 -0.000318907 0.000000037 -0.000254361 0.000117647 0.000000069 0.000028782 -0.000042512 0.000000023 0.000167295 -0.000353103 -0.000000077 0.000034922 -0.000172259 -0.000000021 -0.000151316 0.000594632 0.000000068 -0.000066120 0.000037311 -0.000000018 0.000151272 0.000009019 -0.000000035 0.000323190 0.000227331 -0.000000116 0.000137426 0.000230884 -0.000000095 0.000202579 0.000024861 0.000000015 -0.000196369 -0.000140261 0.000000025 -0.000143750 0.000070488 0.000000022 -0.000167883 -0.000139158 0.000000051 0.000033092 -0.000086021 0.000000010 -0.000001351 -0.000061230 0.000000012 -0.000006337 -0.000007176 -0.000000011 -0.000021515 -0.000057301 -0.000000001 0.000071456 0.000013770 0.000000007 -0.000000936 -0.000050811 -0.000000003 -0.000016536 0.000017207 0.000000005 -0.000009919 -0.000213934 -0.000000051 266.0491999999998 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24BrON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000277069 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.0491999999998 0 1 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24BrON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20224.inp" -scrdir="/scratch/" chk=000277069-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 000277069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000643 0.000165 0.008372 0.001366 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.590142e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.0145527966 177 411 177 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0491999999998 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24BrON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.612683 0.000000 3.240926 1.455953 0.000000 4.294592 4.634085 3.621818 0.000000 5.320430 4.233299 3.663620 1.476290 0.000000 2.969542 3.717439 2.455066 1.439354 2.365032 0.000000 4.987647 2.852830 2.566941 2.365607 1.431709 2.393843 0.000000 3.551092 2.296151 1.325661 2.366986 2.359629 1.491350 1.485597 0.000000 4.803745 6.001350 4.890523 1.405120 2.611369 2.483213 3.740230 3.710216 0.000000 6.711543 5.298175 4.957657 2.617296 1.406943 3.744359 2.467654 3.699156 3.290561 0.000000 1.958247 4.588051 3.154327 2.447255 3.688542 1.408498 3.789357 2.667534 2.847821 5.008814 0.000000 6.184547 2.914967 3.305468 3.704203 2.468537 3.785983 1.411309 2.641797 5.022327 2.867808 5.162925 0.000000 4.227701 6.556293 5.255024 2.425831 3.850447 2.838859 4.746627 4.302773 1.414746 4.685844 2.453247 6.119028 0.000000 2.887184 5.967257 4.552129 2.811150 4.269823 2.451148 4.770577 3.905137 2.458077 5.392323 1.416810 6.181386 1.413666 0.000000 7.635997 5.317231 5.364274 3.855251 2.428398 4.744170 2.818207 4.280523 4.686682 1.416550 6.105746 2.465546 6.064928 6.666246 0.000000 7.410983 4.311524 4.691809 4.270738 2.813593 4.758331 2.430132 3.872186 5.390399 2.461668 6.166817 1.416968 6.663955 6.994501 1.416469 0.000000 5.897900 6.789702 5.797559 2.179663 2.921663 3.477555 4.263276 4.543853 1.094494 3.110313 3.942314 5.385834 2.183530 3.450058 4.517891 5.472067 0.000000 7.217814 6.318813 5.847453 2.935241 2.184421 4.278605 3.466686 4.542523 3.119054 1.095352 5.377866 3.963131 4.524152 5.480035 2.183910 3.453352 2.583882 0.000000 6.319311 2.313878 3.166552 4.542132 3.459177 4.329333 2.177434 2.954015 5.915356 3.958391 5.615291 1.090588 6.900268 6.779236 3.457435 2.189332 6.376331 5.053719 0.000000 5.052644 7.651060 6.341820 3.423654 4.775679 3.933693 5.779673 5.396258 2.182231 5.431917 3.438375 7.126822 1.095026 2.167987 6.842419 7.570156 2.520926 5.080253 7.947666 0.000000 2.947827 6.737971 5.288616 3.904613 5.361555 3.437412 5.806296 4.825486 3.447768 6.479894 2.176003 7.212272 2.179354 1.093465 7.759658 8.070644 4.352271 6.528465 7.752265 2.495318 0.000000 8.698151 6.350412 6.455428 4.777784 3.423336 5.776958 3.913692 5.374471 5.428752 2.178641 7.110755 3.451944 6.837938 7.568604 1.095568 2.177036 5.069449 2.511698 4.356140 7.516723 8.657479 0.000000 8.348373 4.822526 5.454660 5.364907 3.908962 5.797761 3.424457 4.797723 6.478966 3.448455 7.203434 2.176618 7.759212 8.074375 2.176125 1.095448 6.519767 4.350253 2.520049 8.660157 9.145415 2.497312 0.000000 4.646281 0.992059 1.925547 5.442202 5.174656 4.372004 3.822495 3.075261 6.767188 6.279316 5.020082 3.884498 7.180558 6.433568 6.304605 5.263850 7.618522 7.288161 3.182672 8.266814 7.090124 7.330290 5.701641 0.000000 C13H8BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0491999999998 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24BrON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7238781 0.2884602 0.2062651 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= 6216 NPrTT= 31971 LenC2= 5823 LenP2D= 20061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.26D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -642.483495183023 -642.478430306085 0.005064876938 -642.596706033757 -0.118275727672 -642.627807081532 -0.031101047776 -642.666246869979 -0.038439788447 -642.669328874233 -0.003082004254 -642.670646346604 -0.001317472371 -642.670701279704 -0.000054933100 -642.670713326425 -0.000012046721 -642.670714104563 -0.000000778138 -642.670714172081 -0.000000067518 -642.670714184413 -0.000000012332 -642.670714184806 -0.000000000394 -642.670714184981 -0.000000000175 -642.670714184991 -0.000000000010 -642.670714184994 -0.000000000003 -642.670714185 16 6.306689797177e+02 -3.386867375757e+03 1.165513129058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021165. IVT= 114997 IEndB= 114997 NGot= 939524096 MDV= 815322719 LenX= 815322719 LenY= 815290949 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126913587. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 8.86D-15 1.33D-09 XBig12= 7.91D+02 1.72D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.86D-15 1.33D-09 XBig12= 1.80D+02 2.15D+00. 72 vectors produced by pass 2 Test12= 8.86D-15 1.33D-09 XBig12= 1.38D+00 1.81D-01. 72 vectors produced by pass 3 Test12= 8.86D-15 1.33D-09 XBig12= 1.00D-03 3.16D-03. 64 vectors produced by pass 4 Test12= 8.86D-15 1.33D-09 XBig12= 2.25D-07 4.60D-05. 17 vectors produced by pass 5 Test12= 8.86D-15 1.33D-09 XBig12= 2.61D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.33D-09 XBig12= 4.62D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.652 -1.738 217.820 0.038 0.007 60.157 506.551 20.873 535.027 0.060 0.014 89.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.100S 2018-03-21T00:33:43.000+01:00 -18.81736 -14.06398 -9.97040 -9.96007 -9.93680 -9.93099 -9.92590 -9.92505 -9.92434 -9.92378 -9.92076 -9.91921 -9.91858 -9.91514 -9.91479 -0.99784 -0.83933 -0.79371 -0.78766 -0.75265 -0.72817 -0.69249 -0.67818 -0.66276 -0.60736 -0.58083 -0.54813 -0.52544 -0.52119 -0.48459 -0.45926 -0.45106 -0.43343 -0.41663 -0.40144 -0.39343 -0.39097 -0.38622 -0.38394 -0.37660 -0.34887 -0.33673 -0.33466 -0.33374 -0.31345 -0.30931 -0.28528 -0.27999 -0.25861 -0.25128 -0.22904 -0.22736 -0.21213 -0.20903 -0.10723 -0.07154 -0.04537 -0.04268 -0.01314 0.00764 0.01096 0.04449 0.05568 0.05647 0.07905 0.09186 0.10265 0.10475 0.12052 0.12201 0.12362 0.13717 0.14945 0.16955 0.17154 0.19514 0.19682 0.20296 0.21280 0.22895 0.23740 0.25179 0.25729 0.26525 0.27885 0.27958 0.28256 0.30406 0.31638 0.31659 0.31786 0.32142 0.34387 0.34664 0.35995 0.36251 0.36543 0.36644 0.37394 0.37541 0.37621 0.38799 0.39559 0.39668 0.40813 0.41998 0.42715 0.43608 0.44299 0.45023 0.45024 0.45867 0.46527 0.47947 0.48740 0.49003 0.53247 0.53475 0.53841 0.55844 0.58428 0.58480 0.58722 0.59351 0.59630 0.61602 0.63112 0.65549 0.65867 0.67125 0.70513 0.71616 0.75423 0.79256 0.81247 0.82092 0.84254 0.86085 0.90565 0.92094 0.94262 0.95421 0.96498 0.99292 0.99606 1.01476 1.07199 1.09021 1.11797 1.16018 1.16504 1.17813 1.18934 1.21531 1.24425 1.28892 1.35430 1.40731 1.46272 1.47755 1.59184 8.19549 22.23703 22.44078 22.51250 22.56010 22.58496 22.60362 22.62881 22.66166 22.70299 22.71785 22.72712 22.78026 22.80085 31.49961 41.43078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C C C C C C C H H H H H H H H 0.027762 -0.409933 -0.013985 0.240087 0.209770 0.268905 0.261857 -0.231269 -0.420797 -0.398219 -0.353557 -0.401141 -0.229751 -0.216761 -0.231041 -0.236325 0.252650 0.247418 0.301730 0.236505 0.250139 0.230864 0.232763 0.382328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O N C C C C C C C C C C C C C 0.027762 -0.027605 -0.013985 0.240087 0.209770 0.268905 0.261857 -0.231269 -0.168147 -0.150801 -0.353557 -0.099412 0.006755 0.033378 -0.000176 -0.003562 0.00000 7.39649172e-01 3.86854725e-01 1.16747527e-04 2.56652373e+02 -1.73825913e+00 2.17820344e+02 3.78794690e-02 6.57086550e-03 6.01566055e+01 -5.8271 -0.0006 -0.0005 -0.0002 5.7973 7.5045 45.7142 108.6056 117.9373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.6869 108.5988 117.9367 123.0964 176.5113 198.2922 222.5786 234.4913 292.9026 322.5608 376.8645 401.3142 427.2392 441.4203 496.6274 521.1846 524.8916 555.9570 581.0784 625.4699 649.4313 671.4892 736.0903 748.4914 766.4228 785.5562 794.1088 812.8392 880.6550 894.7750 908.6459 948.3709 965.6669 976.6021 996.6557 1007.0183 1033.1642 1060.4418 1084.9534 1133.5448 1150.7028 1171.7927 1192.5704 1219.7559 1277.1064 1300.0457 1314.1711 1371.7507 1389.1835 1423.1169 1444.2594 1458.5576 1470.9473 1566.8537 1572.3125 1591.8388 1613.6566 1618.4162 3129.1405 3139.0455 3143.1890 3157.0910 3161.5022 3176.6844 3203.0279 3556.6364 8.1297 4.1787 12.7219 5.1387 5.3556 6.0251 8.3719 5.6152 6.8824 5.6892 8.4714 3.0982 6.9386 2.6291 1.6824 2.8144 6.4521 6.5161 3.9474 7.3117 3.9776 6.9683 6.1994 1.6743 1.6146 6.6749 2.5472 2.6869 9.4013 1.4029 1.4820 7.9423 1.4223 1.3532 1.3411 5.5851 2.4452 2.1544 2.4712 1.9287 1.7537 1.1214 1.5260 1.9038 2.2665 1.6561 1.5407 3.6785 4.3564 2.5223 3.2337 2.9221 3.9885 6.8830 7.6329 7.0399 7.8628 7.4327 1.0860 1.0870 1.0916 1.0937 1.0982 1.0976 1.0949 1.0675 0.0100 0.0290 0.1043 0.0459 0.0983 0.1396 0.2444 0.1819 0.3479 0.3488 0.7089 0.2940 0.7462 0.3018 0.2445 0.4504 1.0473 1.1866 0.7853 1.6853 0.9884 1.8512 1.9791 0.5527 0.5588 2.4269 0.9464 1.0460 4.2958 0.6617 0.7209 4.2087 0.7814 0.7604 0.7849 3.3370 1.5378 1.4274 1.7139 1.4602 1.3681 0.9072 1.2787 1.6688 2.1780 1.6491 1.5677 4.0782 4.9533 3.0097 3.9741 3.6626 5.0845 9.9560 11.1178 10.5103 12.0628 11.4704 6.2652 6.3106 6.3541 6.4227 6.4673 6.5260 6.6186 7.9557 0.0027 0.6621 0.5334 4.8802 0.0453 0.0080 0.2240 2.8477 2.2347 5.2188 5.1732 15.4307 1.4921 7.8284 71.2551 29.4972 1.0618 0.8580 9.1052 8.3498 24.2318 25.4741 5.5596 3.7082 116.9077 31.7030 43.5936 0.0231 156.8350 0.1559 0.8813 36.1879 5.7383 1.4431 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