Gaussian 09 GINC-KIMIK2024 CBGUSER 000294342 EM64L-G09RevD.01 23-Apr-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 290.02599999999984 0 1 AuxInfo=1/0/N:11,17,8,16,13,15,14,9,12,10,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:31BrOOO1ON2CCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;;s2;s7;s7;s3s4s7;s8;s1s9;s9;s6s12;s6s13;s3;s16;s8;s8;s11;s11;s11;s13;s16;s16;s14;s15;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29797.inp" -scrdir="/scratch/" chk=000294342.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 000294342 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R27 R28 R29 R30 R31 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 13 13 14 15 16 16 16 17 17 17 12 5 7 10 16 10 31 14 15 8 9 10 11 18 19 12 13 20 21 22 14 15 23 26 27 17 24 25 28 29 30 1.8969 1.415 1.466 1.3718 1.4663 1.2017 1.0079 1.3558 1.357 1.5394 1.5226 1.5479 1.5241 1.1082 1.1124 1.4055 1.4013 1.0962 1.0955 1.1026 1.4064 1.405 1.0896 1.0996 1.0978 1.5132 1.1058 1.1046 1.0968 1.1011 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 10 2 14 2 2 2 8 8 9 7 7 7 11 11 18 7 7 12 3 3 4 8 8 8 20 20 21 1 1 9 9 9 15 6 6 12 6 6 13 3 3 3 17 17 24 16 16 16 28 28 29 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 16 31 15 8 9 10 9 10 10 11 18 19 18 19 19 12 13 13 4 7 7 20 21 22 21 22 22 9 14 14 15 23 23 12 26 26 13 27 27 17 24 25 24 25 25 28 29 30 29 30 30 107.2871 117.8665 99.4481 117.9432 109.7766 109.0868 101.4086 115.0451 109.2277 111.4267 112.0 109.863 108.061 110.262 108.9851 107.5371 120.9698 121.7094 117.3163 123.5997 107.6053 128.771 112.4987 111.2351 110.7553 107.6301 107.0925 107.3864 121.5448 118.3095 120.1426 119.5817 121.2497 119.1686 122.1451 116.2585 121.5964 122.8708 116.0255 121.1036 110.0253 100.4038 108.2759 113.4702 112.8696 110.9807 111.4348 111.2055 111.6961 107.3341 107.7209 107.2233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 5 5 5 16 16 10 10 10 15 15 14 14 2 2 2 9 9 9 10 10 10 2 2 8 8 10 10 2 2 8 8 9 9 7 7 7 18 18 18 19 19 19 7 7 13 13 7 7 12 12 1 1 9 9 9 9 23 23 3 3 3 24 24 24 25 25 25 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 5 7 7 7 10 10 16 16 16 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 31 8 9 10 4 7 17 24 25 12 26 13 27 11 18 19 11 18 19 11 18 19 12 13 12 13 12 13 3 4 3 4 3 4 20 21 22 20 21 22 20 21 22 1 14 1 14 15 23 15 23 6 26 6 26 6 27 6 27 28 29 30 28 29 30 28 29 30 -111.9152 -60.8643 66.038 -176.3049 -1.3748 -179.7352 76.0783 -164.0603 -47.7001 -0.162 179.7836 0.1983 -179.8127 -57.1055 179.9997 62.9479 179.4195 56.5248 -60.527 53.2613 -69.6335 173.3147 56.5242 -122.6784 -179.6354 1.162 -54.6155 126.1818 -163.6072 18.1445 80.5472 -97.7011 -47.6596 134.0921 -70.804 168.3557 49.0092 51.8645 -68.9758 171.6777 169.6836 48.8433 -70.5033 1.4067 -179.2514 -179.3567 -0.0149 179.2781 -0.8345 0.0476 179.9349 179.4369 -0.5058 0.074 -179.8687 -0.1443 179.8673 179.966 -0.0224 171.4743 -68.813 50.9349 59.8948 179.6075 -60.6446 -67.4628 52.2498 171.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 8385 NPrTT= 42289 LenC2= 7832 LenP2D= 26042. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 9.92D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00311 0.00342 0.00478 0.00696 0.00812 0.00946 0.01074 0.01416 0.02026 0.02044 0.02054 0.02066 0.02081 0.02103 0.02206 0.02450 0.03525 0.04385 0.04592 0.04895 0.05107 0.05480 0.05564 0.05616 0.05719 0.05817 0.07288 0.08498 0.09218 0.11646 0.12358 0.13761 0.14871 0.15785 0.15990 0.16000 0.16000 0.16005 0.16012 0.16043 0.16146 0.16309 0.18087 0.18622 0.19328 0.20771 0.21376 0.22495 0.23022 0.23389 0.24807 0.25010 0.25100 0.25603 0.26472 0.27554 0.28817 0.29917 0.30934 0.31548 0.32330 0.32415 0.32810 0.33069 0.33180 0.33423 0.33731 0.33845 0.33929 0.33987 0.34066 0.34198 0.34487 0.34735 0.36558 0.38013 0.41241 0.41913 0.44540 0.45389 0.46700 0.48715 0.51429 0.52104 0.53081 0.99127 RFO step: Lambda=-4.75024330D-07. 1 2 3 0.00170348 0.00000211 0.00000000 0.00000168 0.00000018 0.00000018 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 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.70730 2.88826 2.83736 2.62792 2.83545 2.35263 1.88946 2.57454 2.57944 2.94183 2.90571 2.93410 2.91315 2.09000 2.08856 2.68664 2.68282 2.08708 2.08714 2.08385 2.67169 2.66353 2.06314 2.06885 2.06934 2.89154 2.08108 2.08627 2.08967 2.08425 2.08562 1.84948 2.03099 1.73449 2.03945 1.90920 1.91619 1.78411 1.99172 1.88631 1.96448 1.98296 1.89604 1.86794 1.92369 1.89976 1.89071 2.15770 2.11466 2.01014 2.17722 1.89782 2.20546 1.96136 1.91420 1.93086 1.88238 1.88069 1.89236 2.14424 2.02735 2.11154 2.10828 2.09971 2.07519 2.14505 2.03607 2.10206 2.15189 2.02343 2.10787 1.93398 1.80170 1.88764 1.96042 1.94861 1.92497 1.91110 1.93680 1.93755 1.88573 1.88690 1.90435 -2.07653 -1.09569 1.10245 -3.09203 -0.02915 -3.09633 1.49349 -2.68747 -0.64764 0.00013 3.13928 0.00060 3.14010 -0.99106 -3.13885 1.10637 3.13801 0.99021 -1.04775 0.93834 -1.20946 3.03576 1.01579 -2.08428 -3.11706 0.06606 -0.95899 2.22413 -2.84874 0.36878 1.42134 -1.64431 -0.79422 2.42331 -1.18496 3.00464 0.91800 0.94760 -1.14599 3.05056 3.01889 0.92530 -1.16134 0.04462 -3.10807 -3.13623 -0.00573 3.10980 -0.03152 0.00641 -3.13491 3.13385 -0.00521 0.00265 -3.13642 -0.00411 3.13967 3.13721 -0.00219 3.05621 -1.14683 0.97415 1.05118 3.13133 -1.03088 -1.12166 0.95850 3.07947 -0.00001 0.00005 -0.00025 0.00011 0.00001 0.00015 0.00005 -0.00003 0.00003 -0.00005 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0.00004 -0.00156 -0.00158 -0.00160 -0.00131 -0.00134 -0.00135 -0.00165 -0.00168 -0.00169 -0.00096 -0.00085 -0.00125 -0.00114 -0.00100 -0.00088 0.00183 0.00134 0.00200 0.00151 0.00182 0.00133 -0.00046 -0.00047 -0.00046 -0.00043 -0.00043 -0.00042 -0.00041 -0.00041 -0.00040 -0.00014 0.00011 -0.00025 0.00000 -0.00006 -0.00020 0.00004 -0.00010 0.00020 0.00014 -0.00004 -0.00010 -0.00005 -0.00008 0.00009 0.00006 -0.00117 -0.00108 -0.00083 -0.00115 -0.00105 -0.00080 -0.00104 -0.00095 -0.00070 -0.00009 0.00041 -0.00099 0.00011 -0.00005 0.00009 -0.00002 0.00000 0.00003 -0.00010 0.00039 0.00080 0.00004 -0.00007 -0.00002 -0.00003 -0.00013 0.00007 0.00007 0.00003 0.00003 0.00007 0.00004 0.00002 -0.00002 0.00015 -0.00005 0.00004 -0.00003 0.00006 0.00008 -0.00006 -0.00013 -0.00008 -0.00010 0.00013 0.00033 0.00019 0.00002 -0.00019 -0.00045 -0.00029 -0.00026 0.00021 0.00016 -0.00002 0.00023 -0.00013 0.00013 0.00001 -0.00003 -0.00026 0.00029 -0.00017 0.00012 0.00017 -0.00010 0.00002 -0.00004 0.00006 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0.00004 -0.00002 -0.00003 0.00006 -0.00014 -0.00023 -0.00001 -0.00010 -0.00003 0.00026 0.00015 -0.00002 -0.00012 -0.00022 -0.00024 -0.00025 0.00015 0.00015 -0.00004 0.00026 -0.00001 0.00006 -0.00005 -0.00003 -0.00014 0.00022 -0.00023 0.00011 0.00008 -0.00006 0.00011 0.00000 0.00008 -0.00016 0.00008 0.00000 -0.00002 0.00003 -0.00001 0.00016 -0.00015 0.00008 0.00010 -0.00018 0.00044 -0.00009 0.00004 -0.00013 -0.00002 -0.00022 -0.00022 -0.00001 -0.00004 0.00008 0.00006 0.00014 0.00247 0.00272 0.00285 0.00280 0.00089 0.00027 -0.00173 -0.00173 -0.00201 -0.00007 -0.00010 0.00006 0.00017 -0.00160 -0.00143 -0.00169 -0.00190 -0.00173 -0.00199 -0.00150 -0.00134 -0.00160 -0.00159 -0.00160 -0.00144 -0.00145 -0.00180 -0.00181 0.00200 0.00138 0.00201 0.00139 0.00228 0.00167 -0.00098 -0.00083 -0.00095 -0.00137 -0.00122 -0.00134 -0.00099 -0.00084 -0.00096 0.00007 0.00004 0.00008 0.00006 -0.00005 -0.00018 -0.00006 -0.00019 -0.00002 0.00002 0.00001 0.00004 0.00000 -0.00011 0.00013 0.00001 -0.00034 -0.00039 -0.00025 -0.00042 -0.00046 -0.00032 0.00000 -0.00005 0.00009 3.70726 2.88836 2.83676 2.62811 2.83545 2.35277 1.88952 2.57452 2.57950 2.94169 2.90597 2.93462 2.91324 2.08996 2.08854 2.68660 2.68272 2.08711 2.08719 2.08385 2.67171 2.66354 2.06318 2.06887 2.06933 2.89170 2.08105 2.08631 2.08965 2.08422 2.08568 1.84934 2.03076 1.73448 2.03935 1.90917 1.91644 1.78426 1.99171 1.88618 1.96426 1.98272 1.89579 1.86809 1.92384 1.89971 1.89097 2.15769 2.11472 2.01009 2.17719 1.89768 2.20568 1.96113 1.91432 1.93094 1.88232 1.88080 1.89236 2.14432 2.02719 2.11162 2.10828 2.09969 2.07522 2.14504 2.03623 2.10191 2.15197 2.02353 2.10768 1.93442 1.80160 1.88768 1.96028 1.94859 1.92475 1.91088 1.93679 1.93750 1.88581 1.88696 1.90450 -2.07406 -1.09297 1.10530 -3.08923 -0.02826 -3.09605 1.49176 -2.68919 -0.64965 0.00006 3.13918 0.00066 3.14028 -0.99265 -3.14029 1.10468 3.13611 0.98847 -1.04975 0.93684 -1.21080 3.03417 1.01421 -2.08588 -3.11849 0.06461 -0.96078 2.22232 -2.84674 0.37016 1.42336 -1.64292 -0.79193 2.42498 -1.18593 3.00381 0.91705 0.94623 -1.14721 3.04922 3.01790 0.92446 -1.16230 0.04469 -3.10802 -3.13615 -0.00567 3.10975 -0.03170 0.00634 -3.13510 3.13384 -0.00519 0.00265 -3.13638 -0.00411 3.13955 3.13734 -0.00218 3.05587 -1.14722 0.97390 1.05076 3.13087 -1.03121 -1.12166 0.95845 3.07956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000039 0.006252 0.001703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.184327e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 13 13 14 15 16 16 16 17 17 17 12 5 7 10 16 10 31 14 15 8 9 10 11 18 19 12 13 20 21 22 14 15 23 26 27 17 24 25 28 29 30 1.9618 1.5284 1.5015 1.3906 1.5005 1.245 0.9999 1.3624 1.365 1.5567 1.5376 1.5527 1.5416 1.106 1.1052 1.4217 1.4197 1.1044 1.1045 1.1027 1.4138 1.4095 1.0918 1.0948 1.095 1.5301 1.1013 1.104 1.1058 1.1029 1.1037 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 10 2 14 2 2 2 8 8 9 7 7 7 11 11 18 7 7 12 3 3 4 8 8 8 20 20 21 1 1 9 9 9 15 6 6 12 6 6 13 3 3 3 17 17 24 16 16 16 28 28 29 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 16 31 15 8 9 10 9 10 10 11 18 19 18 19 19 12 13 13 4 7 7 20 21 22 21 22 22 9 14 14 15 23 23 12 26 26 13 27 27 17 24 25 24 25 25 28 29 30 29 30 30 105.9673 116.3674 99.3789 116.8521 109.3889 109.7894 102.2222 114.1173 108.0774 112.5564 113.6155 108.6351 107.025 110.2195 108.848 108.3299 123.6272 121.1612 115.1727 124.7458 108.7371 126.3637 112.3777 109.6757 110.6301 107.8523 107.7557 108.4243 122.8562 116.1589 120.9821 120.7957 120.3046 118.8997 122.9023 116.6583 120.4392 123.294 115.9339 120.7719 110.8091 103.2297 108.1537 112.3237 111.6471 110.2927 109.4981 110.9705 111.0132 108.0443 108.1113 109.1115 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 5 5 5 16 16 10 10 10 15 15 14 14 2 2 2 9 9 9 10 10 10 2 2 8 8 10 10 2 2 8 8 9 9 7 7 7 18 18 18 19 19 19 7 7 13 13 7 7 12 12 1 1 9 9 9 9 23 23 3 3 3 24 24 24 25 25 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 5 7 7 7 10 10 16 16 16 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 31 8 9 10 4 7 17 24 25 12 26 13 27 11 18 19 11 18 19 11 18 19 12 13 12 13 12 13 3 4 3 4 3 4 20 21 22 20 21 22 20 21 22 1 14 1 14 15 23 15 23 6 26 6 26 6 27 6 27 28 29 30 28 29 30 28 29 -118.9762 -62.7782 63.1656 -177.1604 -1.6701 -177.4065 85.5706 -153.9805 -37.1072 0.0074 179.8676 0.0343 179.9147 -56.7835 -179.8431 63.3902 179.7945 56.7348 -60.0318 53.7628 -69.2969 173.9365 58.2007 -119.4204 -178.5942 3.7848 -54.9458 127.4331 -163.2209 21.1297 81.4371 -94.2123 -45.5052 138.8455 -67.893 172.1529 52.5974 54.2937 -65.6604 174.7841 172.9698 53.0157 -66.5398 2.5566 -178.0791 -179.6926 -0.3283 178.1784 -1.806 0.367 -179.6173 179.5566 -0.2985 0.1516 -179.7035 -0.2354 179.8897 179.7491 -0.1257 175.1079 -65.7082 55.8144 60.2282 179.4121 -59.0652 -64.2662 54.9177 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 290.02599999999984 AuxInfo=1/0/N:11,17,8,16,13,15,14,9,12,10,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:31BrOOO1ON2CCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;;s2;s7;s7;s3s4s7;s8;s1s9;s9;s6s12;s6s13;s3;s16;s8;s8;s11;s11;s11;s13;s16;s16;s14;s15;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059605 0.000000 3.561031 3.529178 0.000000 3.275847 2.663493 2.269516 0.000000 3.969156 1.415033 4.651285 4.059924 0.000000 4.135912 5.019047 4.876208 6.144180 5.006682 0.000000 3.196780 1.465958 2.358495 2.483919 2.320387 4.356846 0.000000 4.735952 2.458812 3.049255 3.352144 2.795197 5.206233 1.539363 0.000000 2.891939 2.434546 2.750947 3.590985 2.828744 2.834382 1.522575 2.583076 0.000000 3.041974 2.332970 1.371843 1.201725 3.609298 5.132087 1.547906 2.516955 2.536962 0.000000 5.496666 2.928381 3.681543 3.257741 3.413218 6.666544 2.539748 1.524110 3.922672 2.920095 0.000000 1.896872 2.992759 3.239914 3.897158 3.492220 2.417718 2.548772 3.892862 1.405539 3.069367 5.086809 0.000000 4.175676 3.552914 3.575973 4.817439 3.521555 2.425920 2.554377 2.917938 1.401322 3.674773 4.434518 2.397282 0.000000 2.847156 4.306279 4.306389 5.254217 4.543746 1.355846 3.839443 5.017562 2.436944 4.396304 6.338842 1.406383 2.754981 0.000000 4.634569 4.695566 4.551045 5.943545 4.560363 1.357030 3.836384 4.322421 2.425188 4.819943 5.839442 2.740047 1.404977 2.324696 0.000000 4.279271 4.744882 1.466273 2.738325 5.986011 5.960233 3.749603 4.372179 4.145311 2.431525 4.702417 4.366891 4.954198 5.312015 5.785222 0.000000 5.521476 5.356049 2.441162 3.124022 6.587515 7.238255 4.410440 4.607767 5.154059 3.091356 4.507595 5.629727 5.876815 6.672215 6.871149 1.513195 0.000000 5.205783 3.417952 2.846563 3.814809 3.792037 5.141162 2.181070 1.108221 2.821180 2.836555 2.172774 4.160986 2.813782 5.130611 4.142178 4.091751 4.273666 0.000000 5.198048 2.712953 4.032747 4.288158 2.445539 5.151376 2.160774 1.112429 2.824994 3.472248 2.159527 4.158139 2.833515 5.132786 4.160943 5.416273 5.713057 1.791258 0.000000 5.582631 3.447401 3.299536 2.843059 4.242163 7.065383 2.909263 2.191614 4.312275 2.692071 1.096186 5.365778 4.932932 6.651714 6.313518 4.034028 3.587458 2.494554 3.089279 0.000000 6.544974 3.859715 4.602773 4.326928 4.056986 7.357687 3.488884 2.175427 4.741670 3.980005 1.095488 5.998481 5.008743 7.177055 6.394148 5.585222 5.227637 2.583286 2.438548 1.768934 0.000000 5.308634 2.509993 4.184571 3.163123 2.972215 6.959172 2.716105 2.174792 4.173092 3.116151 1.102609 5.172208 4.884119 6.486660 6.261628 5.182033 5.067897 3.090139 2.574727 1.768576 1.771359 0.000000 5.065783 3.859384 3.877891 5.122622 3.697186 3.393427 2.790694 2.534782 2.176000 3.978236 4.028091 3.402037 1.089559 3.843218 2.157143 5.262937 5.942041 2.249949 2.283994 4.604145 4.393498 4.626592 0.000000 4.699436 5.463350 1.989563 3.754023 6.601049 5.713179 4.323923 4.910901 4.378638 3.242443 5.457766 4.522805 4.962349 5.212197 5.581654 1.105803 2.201230 4.439112 5.884574 4.860210 6.274791 6.042113 5.302179 0.000000 3.815067 4.778562 2.094244 2.572123 6.109924 6.180935 4.059868 4.953206 4.440790 2.623026 5.219692 4.362676 5.452503 5.322091 6.216145 1.104581 2.192948 4.873661 5.969550 4.574992 6.193284 5.493235 5.912986 1.821424 0.000000 2.973942 5.040853 5.028286 5.827537 5.328016 2.089675 4.738843 6.020677 3.443623 5.114341 7.273083 2.192628 3.854103 1.099628 3.303904 5.845696 7.283857 6.167759 6.167451 7.533860 8.159371 7.343925 4.941674 5.709510 5.683317 0.000000 5.730607 5.631111 5.402170 6.915951 5.354160 2.086619 4.735420 4.961150 3.428679 5.759915 6.481443 3.837316 2.184637 3.300280 1.097790 6.603764 7.610066 4.648481 4.673583 6.994209 6.894762 6.986500 2.503137 6.305884 7.129151 4.171150 0.000000 6.284487 6.389237 3.399910 4.016927 7.652739 8.058367 5.478397 5.700012 6.148328 4.109431 5.551057 6.510307 6.855280 7.475325 7.764443 2.169246 1.096761 5.322990 6.803436 4.581798 6.223589 6.090083 6.945872 2.564275 2.602407 8.000371 8.481658 0.000000 5.479425 4.983816 2.784741 2.598492 6.253702 7.652366 4.284673 4.459474 5.294194 2.921296 4.048051 5.801194 6.158595 6.988002 7.274080 2.169682 1.101093 4.359026 5.565650 3.050643 4.792032 4.441460 6.200516 3.113905 2.507884 7.603105 8.071991 1.770565 0.000000 6.082850 5.537435 2.651084 3.682202 6.623714 7.249971 4.434788 4.289847 5.171321 3.397406 4.207573 5.873524 5.664207 6.873515 6.696300 2.172979 1.097404 3.755232 5.355218 3.314700 4.753047 4.964872 5.544111 2.573090 3.105596 7.602834 7.315229 1.771971 1.769824 0.000000 3.587610 1.867182 5.028794 4.457437 1.007881 4.660983 2.837464 3.628669 2.930742 4.033109 4.357636 3.201239 3.674360 4.097760 4.461047 6.331185 7.108665 4.542086 3.301780 5.111152 5.051911 3.898636 4.085489 6.888490 6.332911 4.747433 5.302833 8.142046 6.821399 7.240595 0.000000 0.4443610 0.3324151 0.2937052 -10.03904 -9.99162 -9.97569 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21473 0.80016 1.26607 1.36443 1.04361 0.40905 0.52055 0.24725 0.02404 0.02556 0.01817 1.13267 0.85885 0.97944 0.94881 1.16338 0.97687 1.18268 0.35631 0.20219 0.36766 1.13233 0.85930 0.94612 0.88929 1.20283 1.01312 1.22775 0.39875 0.15473 0.42754 1.13245 0.85916 0.97425 0.84176 1.08972 1.27224 1.04955 0.25578 0.39771 0.27501 1.13262 0.85906 0.97940 0.93791 1.00730 1.14492 1.19463 0.25975 0.41742 0.41107 1.15978 0.83032 0.89486 0.73308 1.10219 0.89088 0.92767 0.27609 0.27467 -0.10356 1.17442 0.81355 0.74021 0.58764 0.88952 0.78572 0.86211 -0.01512 0.01483 0.01404 1.17424 0.81418 0.72231 0.65476 0.90413 0.92235 0.85324 0.10879 0.17146 0.12989 1.17436 0.81384 0.75837 0.34531 0.88448 0.80384 0.91336 -0.06200 0.08445 -0.32284 1.17452 0.81379 0.79708 0.28234 0.85933 0.82749 0.79408 0.10856 0.07966 0.13728 1.17418 0.81429 0.72137 0.71009 0.87033 0.92098 0.94016 0.13893 0.21564 0.22566 1.17442 0.81374 0.73676 0.78603 0.88988 0.84946 0.83528 0.09023 0.24094 -0.04752 1.17434 0.81394 0.75374 0.56011 0.89561 0.79959 0.93949 0.00512 0.19794 0.17601 1.17440 0.81407 0.76673 0.49750 0.87098 0.80053 0.92075 0.14296 0.19232 0.16120 1.17440 0.81412 0.76499 0.51201 0.90430 0.78487 0.90325 0.18320 0.20469 0.11794 1.17442 0.81417 0.75336 0.59801 0.83150 0.79802 0.95741 0.06112 0.11409 0.15280 1.17419 0.81438 0.72733 0.67152 0.87906 0.93897 0.91941 0.13475 0.23318 0.19393 0.51057 0.26616 0.50712 0.25056 0.51553 0.25967 0.51393 0.26521 0.50664 0.23377 0.51645 0.22411 0.51443 0.26347 0.51138 0.25282 0.51146 0.22853 0.51459 0.23895 0.51029 0.26168 0.50836 0.23160 0.51064 0.26220 0.47949 0.14536 0.5535 -1.4352 2.3093 2.7748 -113.8574 -108.7979 -103.5769 -13.0832 4.2935 2.0753 -5.1133 -0.0538 5.1672 -13.0832 4.2935 2.0753 51.0978 -3.2596 62.6311 14.4925 9.9104 30.0159 -19.0561 7.4191 9.8759 8.6806 -2990.1021 -1414.5057 -1223.3818 -122.8901 -92.1322 -58.1758 -118.8175 -129.4963 -94.6506 -668.6027 -631.2083 -433.2498 -27.6339 -8.9691 17.1975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.02599999999984 AuxInfo=1/0/N:11,17,8,16,13,15,14,9,12,10,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:31BrOOO1ON2CCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;;s2;s7;s7;s3s4s7;s8;s1s9;s9;s6s12;s6s13;s3;s16;s8;s8;s11;s11;s11;s13;s16;s16;s14;s15;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292326 0.000000 3.667664 3.599687 0.000000 3.571716 2.686846 2.336074 0.000000 4.222141 1.528401 4.791239 4.190131 0.000000 4.189298 5.118784 4.999851 6.334952 5.024174 0.000000 3.358399 1.501466 2.394118 2.500572 2.419293 4.423694 0.000000 4.912401 2.495957 3.083267 3.332790 2.879035 5.240383 1.556750 0.000000 2.982682 2.486365 2.798829 3.669238 2.880786 2.886688 1.537636 2.596915 0.000000 3.231773 2.377442 1.390638 1.244958 3.739168 5.247966 1.552661 2.516801 2.570347 0.000000 5.753929 2.992134 3.746123 3.239525 3.539814 6.737792 2.592811 1.541575 3.972873 2.960359 0.000000 1.961820 3.108436 3.312075 4.077429 3.589609 2.438751 2.608989 3.943490 1.421710 3.168151 5.194801 0.000000 4.260187 3.590222 3.663326 4.901310 3.501995 2.441723 2.576619 2.916925 1.419686 3.724784 4.454948 2.398708 0.000000 2.879778 4.416595 4.403717 5.457212 4.600841 1.362387 3.900829 5.057203 2.467686 4.508955 6.431537 1.413797 2.754324 0.000000 4.702399 4.752239 4.660029 6.073231 4.530318 1.364981 3.873937 4.324478 2.459897 4.898290 5.863706 2.747093 1.409479 2.323623 0.000000 4.421113 4.820148 1.500454 2.785388 6.148239 6.185385 3.801402 4.403962 4.246282 2.457366 4.733878 4.512955 5.103726 5.507714 5.981743 0.000000 5.799128 5.533890 2.494784 3.338851 6.824033 7.373850 4.510729 4.640340 5.241648 3.226054 4.583261 5.787936 5.943846 6.831803 6.955356 1.530138 0.000000 5.324060 3.445898 2.851329 3.787673 3.858787 5.148866 2.178759 1.105982 2.810352 2.811517 2.185903 4.168326 2.809440 5.131107 4.134353 4.104536 4.232188 0.000000 5.347420 2.727747 4.053366 4.260004 2.474609 5.136583 2.156962 1.105216 2.810325 3.460827 2.167670 4.173412 2.786214 5.129521 4.112513 5.443404 5.731577 1.792631 0.000000 5.809324 3.481292 3.354061 2.781671 4.361999 7.156092 2.943946 2.211922 4.359013 2.708687 1.104433 5.466714 4.976088 6.749959 6.366127 4.040322 3.667434 2.525587 3.104113 0.000000 6.798036 3.948018 4.629786 4.312282 4.198143 7.375768 3.534385 2.177803 4.767145 4.006216 1.104464 6.080034 4.983650 7.230429 6.360821 5.576235 5.227516 2.557180 2.453960 1.785360 0.000000 5.646790 2.600154 4.301626 3.210253 3.105422 7.060368 2.798730 2.188688 4.252069 3.219174 1.102727 5.333164 4.910125 6.627365 6.297354 5.272927 5.245037 3.101988 2.555517 1.782861 1.790448 0.000000 5.160806 3.862319 3.957196 5.158009 3.641182 3.407788 2.791515 2.504893 2.184417 4.001340 4.004024 3.406144 1.091766 3.844527 2.160079 5.392042 5.970583 2.246192 2.202679 4.617447 4.318167 4.587893 0.000000 4.667426 5.549673 2.054374 3.776829 6.787330 5.963571 4.424183 5.062043 4.516389 3.274097 5.603182 4.616618 5.212715 5.366902 5.867634 1.101259 2.198683 4.610899 6.032684 4.984754 6.397018 6.208258 5.581490 0.000000 4.052272 4.783139 2.121892 2.479952 6.226306 6.562695 4.065417 4.903452 4.585981 2.574835 5.109505 4.625173 5.654597 5.685275 6.520269 1.104008 2.192366 4.823677 5.928777 4.402858 6.052687 5.440417 6.055261 1.809675 0.000000 2.948781 5.145765 5.106497 6.037947 5.387185 2.095963 4.788986 6.054660 3.459642 5.218971 7.366555 2.183049 3.848999 1.094789 3.305283 6.031028 7.452229 6.158796 6.161612 7.628687 8.217477 7.494806 4.938798 5.810055 6.068433 0.000000 5.795172 5.665163 5.508974 7.025442 5.284213 2.090380 4.757791 4.938906 3.455256 5.824654 6.468884 3.841850 2.182907 3.299865 1.095048 6.803267 7.664934 4.627779 4.598106 7.021179 6.813048 6.974234 2.497401 6.631157 7.434741 4.178048 0.000000 6.499844 6.526517 3.447198 4.155409 7.866545 8.225152 5.562943 5.744224 6.239478 4.201584 5.620445 6.657593 6.956377 7.643351 7.892294 2.166484 1.105806 5.324094 6.836853 4.648847 6.233518 6.240261 7.021920 2.537863 2.555497 8.171639 8.596370 0.000000 5.900537 5.156186 2.807262 2.865317 6.467116 7.783617 4.337109 4.355131 5.354436 3.052220 3.963355 6.004006 6.149007 7.188771 7.301399 2.183063 1.102937 4.147905 5.454065 2.937265 4.608501 4.518263 6.101396 3.112410 2.517461 7.846897 8.042280 1.787413 0.000000 6.328271 5.831867 2.729687 4.010690 6.961639 7.265887 4.630129 4.472558 5.260079 3.625821 4.517106 5.976359 5.706709 6.924205 6.695291 2.184150 1.103662 3.835730 5.507073 3.688848 4.982979 5.358978 5.584000 2.552531 3.109395 7.640647 7.274599 1.788759 1.797672 0.000000 3.869959 1.958009 5.216566 4.592359 0.999858 4.823677 2.977433 3.747296 3.094331 4.187019 4.473167 3.407568 3.790705 4.284349 4.581582 6.540085 7.381791 4.662551 3.383165 5.216736 5.184308 3.997068 4.158017 7.111878 6.512653 4.924690 5.388155 8.386217 7.081978 7.595234 0.000000 0.4242919 0.3160442 0.2741621 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= 195 195 196 196 196 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8385 NPrTT= 42289 LenC2= 7793 LenP2D= 25809. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 1.05D-03 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 194 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -795.193811724570 -795.172688593714 0.021123130856 -795.377220962141 -0.204532368428 -795.374842322048 0.002378640094 -795.481171189653 -0.106328867605 -795.496981762634 -0.015810572981 -795.497712177346 -0.000730414712 -795.497931678966 -0.000219501620 -795.497938552373 -0.000006873407 -795.497939465336 -0.000000912963 -795.497939666079 -0.000000200744 -795.497939674552 -0.000000008472 -795.497939675090 -0.000000000538 -795.497939675194 -0.000000000105 -795.497939675210 -0.000000000015 -795.497939675 15 7.838649897913e+02 -4.398398166602e+03 1.547199614713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154653. IVT= 139803 IEndB= 139803 NGot= 939524096 MDV= 741369344 LenX= 741369344 LenY= 741329302 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.17778867e-01 -5.64649246e-01 9.08564056e-01 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 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005128315 -0.002843043 -0.024308607 0.044213592 -0.023669379 -0.022608087 -0.015776612 -0.002221447 0.013133093 0.048277453 0.023167070 -0.041943869 -0.046894194 0.039378176 0.005591825 -0.008511432 -0.004624093 -0.000528931 0.003991683 -0.007624039 0.003320087 -0.006000858 0.000152454 0.009526482 0.011117009 0.002511091 0.003581754 -0.038570517 -0.012764311 0.034478678 0.005745014 0.006739309 -0.003006510 -0.012096988 -0.003464796 0.005213664 -0.005872414 -0.000727167 0.007374891 -0.004502700 -0.002581707 -0.004123481 -0.003486349 -0.000129606 0.006101277 -0.005050198 -0.009503961 -0.000132305 0.011252360 0.003512372 0.001226772 -0.000401071 0.000382307 -0.002072267 0.001923284 -0.003049957 -0.002348414 0.004104554 -0.004075140 -0.000575986 0.000205773 0.001648129 0.005671195 -0.000428026 0.000377105 -0.000486052 0.001205191 0.000842173 0.000987132 0.006492136 -0.002255293 -0.003762191 0.001778787 -0.001803336 -0.000101051 0.002371248 0.001472801 0.001710265 0.001010842 0.000304041 -0.001290626 0.002140815 -0.005256374 -0.001463674 -0.000153811 0.000676229 -0.002096235 -0.002678040 -0.001584444 0.004654923 -0.000534846 0.007014835 0.008276247 0.048277453 0.013460827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.515405772693 -795.515456875640 -0.000051102947 -795.515453066789 0.000003808851 -795.515457701010 -0.000004634221 -795.515457774272 -0.000000073262 -795.515457801110 -0.000000026838 -795.515457804342 -0.000000003232 -795.515457804562 -0.000000000221 -795.515457804586 -0.000000000024 -795.515457804607 -0.000000000021 -795.515457805 10 7.829932872739e+02 -4.349537115585e+03 1.523385518284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154653. IVT= 139803 IEndB= 139803 NGot= 939524096 MDV= 741369344 LenX= 741369344 LenY= 741329302 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= 19900 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 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 -18.831937 -18.823283 -18.818234 -18.774189 -14.019915 -10.044590 -10.000018 -9.981885 -9.966584 -9.961577 -9.957801 -9.953060 -9.936340 -9.915160 -9.903042 -9.886413 -1.025450 -1.012877 -0.945429 -0.887755 -0.855096 -0.787862 -0.755540 -0.721803 -0.705504 -0.696738 -0.651148 -0.602767 -0.593291 -0.571188 -0.554567 -0.506345 -0.496254 -0.469373 -0.460440 -0.452829 -0.433968 -0.429080 -0.419518 -0.411568 -0.406358 -0.396556 -0.390366 -0.384380 -0.377309 -0.364300 -0.350112 -0.347352 -0.342642 -0.335923 -0.327878 -0.318552 -0.308510 -0.305385 -0.301308 -0.277340 -0.271245 -0.265908 -0.260036 -0.242638 -0.236682 -0.225412 -0.219159 -0.090552 -0.080737 -0.069466 -0.064819 -0.051802 0.017560 0.036028 0.043204 0.046564 0.058208 0.067236 0.080430 0.088633 0.097703 0.111903 0.115251 0.119524 0.128122 0.131567 0.137961 0.145670 0.151041 0.161159 0.163952 0.167400 0.175217 0.178165 0.190581 0.193847 0.197869 0.205772 0.222246 0.230603 0.236109 0.248764 0.252827 0.259667 0.264475 0.268405 0.275061 0.288061 0.294287 0.306025 0.311704 0.320290 0.333328 0.341556 0.343000 0.348375 0.363508 0.375701 0.376147 0.385308 0.393689 0.399267 0.407890 0.422801 0.432152 0.438409 0.445883 0.457402 0.472363 0.476377 0.487859 0.500762 0.521788 0.531514 0.545131 0.563857 0.571741 0.575460 0.594227 0.614580 0.622194 0.650934 0.663645 0.683169 0.699418 0.728539 0.733493 0.769289 0.790421 0.807861 0.810462 0.839785 0.849334 0.853432 0.875149 0.894583 0.901135 0.909950 0.926849 0.945542 0.953443 0.964376 0.974467 1.014456 1.038775 1.064014 1.071671 1.079585 1.093980 1.105694 1.119283 1.140601 1.152226 1.186509 1.194427 1.202569 1.258730 1.277900 1.321995 1.344340 1.401603 1.479355 1.553343 1.722530 1.725003 1.799042 8.319479 22.305082 22.463576 22.480825 22.511593 22.576557 22.592838 22.606687 22.650488 22.661253 22.684082 22.710858 31.492010 41.400323 41.499970 41.517181 41.571742 29.117506 29.119264 29.115361 29.116128 22.046398 15.955589 15.957303 15.955121 15.959531 15.954680 15.954400 15.954803 15.953147 15.956631 15.956760 15.956618 2.464016 2.584262 2.817315 1.813904 2.615055 1.309630 1.417022 1.623089 1.501694 1.472662 1.646154 1.623293 1.476679 1.625486 1.521188 1.676738 1.368214 1.468340 1.616564 1.661806 1.335075 1.422876 1.867065 1.595409 1.462031 1.166985 1.518333 1.426317 1.223888 1.427439 1.535433 1.576987 1.485837 1.393063 1.532682 1.366720 1.179692 1.592402 1.340868 1.492673 1.428051 2.276292 1.669214 1.976533 1.462628 2.333456 2.076347 2.342764 2.742809 1.515608 1.877673 1.956372 0.902053 2.103414 0.854769 1.553189 0.625946 0.935543 1.121224 1.259576 1.867887 1.096548 1.437664 1.343806 1.549634 1.228676 1.893563 1.311229 1.177371 1.247836 1.246249 1.245487 1.370096 1.180217 1.472386 1.238228 1.220098 1.478547 2.089627 1.233927 1.505217 1.548195 1.456405 1.290972 1.404332 1.520882 1.462775 1.707297 1.625495 1.598042 2.032802 1.595909 1.464307 1.756660 2.017061 1.922253 1.841335 1.769513 1.992757 1.794128 1.816482 2.203835 2.056897 2.065128 1.868660 2.339748 2.040968 1.708090 2.175569 1.856470 2.407957 1.979117 2.121524 2.002643 2.374752 2.476704 2.267877 2.432408 2.628784 2.725550 2.095684 2.206504 2.119521 2.357796 2.270585 2.399026 2.218624 2.619631 2.671557 2.638913 2.560435 2.670678 2.631368 2.760447 2.710772 2.830765 2.763497 2.648433 2.830806 2.903215 2.940145 2.952271 2.806144 2.769088 2.885942 2.629507 2.752065 2.795639 2.637474 2.999355 2.633914 2.746627 2.981351 2.843348 2.969755 3.068414 2.717872 2.905999 2.895743 3.088146 3.231613 3.526613 4.861220 5.118530 5.227556 5.404998 3.638158 57.406766 57.398467 57.405800 57.405529 57.404632 57.411628 57.380664 57.383835 57.394842 57.395546 57.379892 80.069918 105.853185 105.840948 105.846387 105.837040 7.829932872739D+02 PT2729.600S 2018-04-23T03:27:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H 0.066389 -0.168855 -0.251775 -0.147643 -0.344088 0.014029 0.133085 -0.455339 0.606851 0.125871 -0.731637 -0.369215 -0.315908 -0.341441 -0.363753 -0.254893 -0.686725 0.223270 0.242316 0.224798 0.220860 0.259588 0.259446 0.222105 0.235805 0.260008 0.246466 0.228030 0.260043 0.227165 0.375150 0.00000 -10.04459 -10.00002 -9.98189 -9.96658 -9.96158 -9.95780 -9.95306 -9.93634 -9.91516 -9.90304 -9.88641 -1.02545 -1.01288 -0.94543 -0.88775 -0.85510 -0.78786 -0.75554 -0.72180 -0.70550 -0.69674 -0.65115 -0.60277 -0.59329 -0.57119 -0.55457 -0.50634 -0.49625 -0.46937 -0.46044 -0.45283 -0.43397 -0.42908 -0.41952 -0.41157 -0.40636 -0.39656 -0.39037 -0.38438 -0.37731 -0.36430 -0.35011 -0.34735 -0.34264 -0.33592 -0.32788 -0.31855 -0.30851 -0.30539 -0.30131 -0.27734 -0.27124 -0.26591 -0.26004 -0.24264 -0.23668 -0.22541 -0.21916 -0.09055 -0.08074 -0.06947 -0.06482 -0.05180 0.01756 0.03603 0.04320 0.04656 0.05821 0.06724 0.08043 0.08863 0.09770 0.11190 0.11525 0.11952 0.12812 0.13157 0.13796 0.14567 0.15104 0.16116 0.16395 0.16740 0.17522 0.17816 0.19058 0.19385 0.19787 0.20577 0.22225 0.23060 0.23611 0.24876 0.25283 0.25967 0.26448 0.26841 0.27506 0.28806 0.29429 0.30603 0.31170 0.32029 0.33333 0.34156 0.34300 0.34838 0.36351 0.37570 0.37615 0.38531 0.39369 0.39927 0.40789 0.42280 0.43215 0.43841 0.44588 0.45740 0.47236 0.47638 0.48786 0.50076 0.52179 0.53151 0.54513 0.56386 0.57174 0.57546 0.59423 0.61458 0.62219 0.65093 0.66365 0.68317 0.69942 0.72854 0.73349 0.76929 0.79042 0.80786 0.81046 0.83978 0.84933 0.85343 0.87515 0.89458 0.90113 0.90995 0.92685 0.94554 0.95344 0.96438 0.97447 1.01446 1.03877 1.06401 1.07167 1.07958 1.09398 1.10569 1.11928 1.14060 1.15223 1.18651 1.19443 1.20257 1.25873 1.27790 1.32199 1.34434 1.40160 1.47936 1.55334 1.72253 1.72500 1.79904 8.31948 22.30508 22.46358 22.48083 22.51159 22.57656 22.59284 22.60669 22.65049 22.66125 22.68408 22.71086 31.49201 41.40032 41.49997 41.51718 41.57174 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 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 -18.83194 -18.82328 -18.81823 -18.77419 -14.01992 -10.04459 -10.00002 -9.98189 -9.96658 -9.96158 -9.95780 -9.95306 -9.93634 -9.91516 -9.90304 -9.88641 -1.02545 -1.01288 -0.94543 -0.88775 -0.85510 -0.78786 -0.75554 -0.72180 -0.70550 -0.69674 -0.65115 -0.60277 -0.59329 -0.57119 -0.55457 -0.50634 -0.49625 -0.46937 -0.46044 -0.45283 -0.43397 -0.42908 -0.41952 -0.41157 -0.40636 -0.39656 -0.39037 -0.38438 -0.37731 -0.36430 -0.35011 -0.34735 -0.34264 -0.33592 -0.32788 -0.31855 -0.30851 -0.30539 -0.30131 -0.27734 -0.27124 -0.26591 -0.26004 -0.24264 -0.23668 -0.22541 -0.21916 -0.09055 -0.08074 -0.06947 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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 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21583 0.79279 1.28809 1.36441 1.00673 0.45176 0.53718 0.24273 0.02345 0.02567 0.01637 1.13284 0.85872 0.99205 0.95812 1.11528 0.97639 1.16109 0.36137 0.24328 0.37364 1.13241 0.85924 0.95066 0.90359 1.18232 1.00897 1.22119 0.39239 0.17495 0.43617 1.13254 0.85909 0.97797 0.86308 1.08149 1.25887 1.03255 0.27582 0.40824 0.29775 1.13271 0.85902 0.98496 0.94283 1.00866 1.15459 1.14180 0.29459 0.44628 0.39342 1.15983 0.83028 0.89761 0.74582 1.09930 0.88441 0.92187 0.27765 0.27011 -0.09267 1.17448 0.81358 0.73877 0.62088 0.88071 0.77276 0.85645 -0.01538 0.01773 0.01488 1.17427 0.81417 0.72326 0.65787 0.90341 0.92211 0.84306 0.11534 0.16526 0.12537 1.17441 0.81388 0.75881 0.37941 0.87721 0.79681 0.90302 -0.07510 0.07710 -0.31315 1.17461 0.81381 0.79917 0.29559 0.85257 0.81081 0.77451 0.09862 0.07537 0.14279 1.17421 0.81431 0.72113 0.71512 0.86387 0.91743 0.93381 0.14217 0.21622 0.21694 1.17452 0.81374 0.73852 0.80023 0.88322 0.84299 0.80211 0.10014 0.22584 -0.02755 1.17437 0.81396 0.75407 0.56734 0.89294 0.79825 0.93064 0.00552 0.20675 0.16820 1.17442 0.81407 0.76878 0.49417 0.87015 0.79969 0.91673 0.13867 0.19698 0.15418 1.17441 0.81412 0.76550 0.51316 0.90052 0.78121 0.90542 0.18117 0.20508 0.11706 1.17445 0.81417 0.75199 0.61235 0.80520 0.81989 0.94597 0.06990 0.12524 0.13580 1.17422 0.81440 0.72745 0.67647 0.88015 0.93529 0.90439 0.14459 0.23005 0.17776 0.51144 0.26715 0.51005 0.24394 0.51182 0.26539 0.51037 0.27544 0.50637 0.23611 0.51562 0.22776 0.51536 0.25674 0.51015 0.24784 0.51290 0.22410 0.51531 0.23673 0.50654 0.27013 0.50827 0.24290 0.50851 0.26447 0.48271 0.14028 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 25 26 27 28 29 30 31 Br O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H 0.034974 -0.172789 -0.261892 -0.187406 -0.358873 0.005797 0.125135 -0.444118 0.607618 0.162155 -0.715202 -0.353747 -0.312032 -0.327833 -0.357647 -0.254975 -0.664775 0.221412 0.246015 0.222788 0.214191 0.257517 0.256626 0.227898 0.242009 0.262997 0.247962 0.223336 0.248831 0.227019 0.377008 0.00000 2.74318231e-01 -5.99870088e-01 9.43341631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6972 -1.5247 2.3977 2.9258 -113.5278 -107.8177 -103.9492 -14.3145 4.7271 2.2064 -5.0962 0.6138 4.4824 -14.3145 4.7271 2.2064 63.1549 3.7706 70.7213 18.3819 7.5942 30.0183 -16.1209 9.4268 9.1377 9.4361 -3140.3162 -1440.5560 -1285.1210 -132.3238 -97.1598 -65.3422 -138.8856 -148.8427 -106.0809 -686.2218 -666.5845 -451.1348 -23.4869 -9.2142 14.5057 0 -795.5154578 6.741E-9 5.957E-5 -3.7889077,0.4563635,3.3325442,-10.6424901,3.514463,1.6404045 C01 [X(C11H14Br1N1O4)] 0.2743182 -0.5998701 0.9433416 @ -0.000034899 -0.000000286 -0.000007218 0.000055136 -0.000228738 0.000062916 -0.000128016 -0.000147329 -0.000004564 0.000121514 0.000027890 -0.000090095 0.000018810 0.000058772 0.000120333 -0.000013394 -0.000003749 -0.000039714 -0.000063636 0.000304949 -0.000094665 -0.000075739 -0.000022093 0.000009405 -0.000050308 -0.000087824 0.000031411 0.000065721 0.000047977 0.000065170 0.000030351 0.000051792 -0.000048416 0.000007889 0.000014454 0.000055191 -0.000008056 -0.000007325 -0.000034952 -0.000027850 -0.000009046 0.000004043 0.000024058 0.000018011 -0.000014868 0.000007862 0.000085664 0.000037635 0.000116608 0.000021219 0.000035864 -0.000022730 -0.000024591 -0.000041374 0.000038930 0.000035545 -0.000003446 -0.000019074 -0.000026605 0.000017738 0.000017198 0.000007756 0.000010986 -0.000005561 -0.000014706 0.000012689 0.000013750 -0.000006369 0.000008628 0.000002214 -0.000000668 -0.000003782 -0.000008361 -0.000022470 -0.000015203 0.000015511 0.000007834 -0.000019361 0.000016208 0.000007606 0.000005979 -0.000034811 -0.000013952 -0.000012396 -0.000019755 -0.000028755 -0.000012415 -0.000016844 -0.000018821 0.000004712 -0.000022728 -0.000026143 -0.000040232 290.02599999999984 AuxInfo=1/0/N:11,17,8,16,13,15,14,9,12,10,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:31BrOOO1ON2CCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;;s2;s7;s7;s3s4s7;s8;s1s9;s9;s6s12;s6s13;s3;s16;s8;s8;s11;s11;s11;s13;s16;s16;s14;s15;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000294342 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.02599999999984 0 1 AuxInfo=1/0/N:11,17,8,16,13,15,14,9,12,10,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:31BrOOO1ON2CCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;;s2;s7;s7;s3s4s7;s8;s1s9;s9;s6s12;s6s13;s3;s16;s8;s8;s11;s11;s11;s13;s16;s16;s14;s15;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30420.inp" -scrdir="/scratch/" chk=000294342-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 000294342 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000307 0.000092 0.063271 0.015775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.350124e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.6428303121 199 459 199 63 63 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 31 31 31 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 0 0 0 0 0 0 0 290.02599999999984 AuxInfo=1/0/N:11,17,8,16,13,15,14,9,12,10,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:31BrOOO1ON2CCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;;s2;s7;s7;s3s4s7;s8;s1s9;s9;s6s12;s6s13;s3;s16;s8;s8;s11;s11;s11;s13;s16;s16;s14;s15;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292326 0.000000 3.667663 3.599687 0.000000 3.571716 2.686846 2.336073 0.000000 4.222141 1.528401 4.791238 4.190131 0.000000 4.189298 5.118785 4.999851 6.334952 5.024174 0.000000 3.358400 1.501466 2.394118 2.500572 2.419293 4.423693 0.000000 4.912401 2.495958 3.083266 3.332790 2.879036 5.240383 1.556749 0.000000 2.982682 2.486366 2.798828 3.669237 2.880786 2.886688 1.537636 2.596915 0.000000 3.231773 2.377443 1.390637 1.244958 3.739168 5.247967 1.552661 2.516801 2.570347 0.000000 5.753930 2.992134 3.746123 3.239526 3.539815 6.737792 2.592811 1.541575 3.972873 2.960360 0.000000 1.961819 3.108437 3.312074 4.077429 3.589609 2.438752 2.608989 3.943490 1.421711 3.168152 5.194802 0.000000 4.260187 3.590222 3.663326 4.901310 3.501995 2.441723 2.576619 2.916925 1.419686 3.724785 4.454948 2.398709 0.000000 2.879779 4.416596 4.403717 5.457213 4.600841 1.362386 3.900829 5.057203 2.467686 4.508956 6.431537 1.413798 2.754324 0.000000 4.702399 4.752240 4.660029 6.073231 4.530318 1.364981 3.873936 4.324478 2.459898 4.898291 5.863706 2.747093 1.409479 2.323622 0.000000 4.421114 4.820148 1.500454 2.785388 6.148239 6.185385 3.801403 4.403962 4.246282 2.457366 4.733879 4.512955 5.103726 5.507715 5.981744 0.000000 5.799128 5.533891 2.494784 3.338851 6.824033 7.373851 4.510730 4.640340 5.241648 3.226054 4.583261 5.787936 5.943845 6.831804 6.955357 1.530138 0.000000 5.324060 3.445898 2.851329 3.787673 3.858787 5.148865 2.178758 1.105981 2.810352 2.811518 2.185903 4.168326 2.809440 5.131107 4.134353 4.104536 4.232188 0.000000 5.347420 2.727747 4.053366 4.260004 2.474609 5.136583 2.156961 1.105216 2.810325 3.460827 2.167670 4.173412 2.786214 5.129520 4.112512 5.443404 5.731576 1.792630 0.000000 5.809325 3.481293 3.354061 2.781672 4.361999 7.156092 2.943946 2.211922 4.359013 2.708688 1.104433 5.466714 4.976088 6.749959 6.366127 4.040322 3.667433 2.525587 3.104113 0.000000 6.798036 3.948018 4.629786 4.312282 4.198143 7.375768 3.534385 2.177803 4.767144 4.006216 1.104464 6.080034 4.983649 7.230428 6.360821 5.576235 5.227516 2.557180 2.453960 1.785360 0.000000 5.646790 2.600153 4.301626 3.210254 3.105421 7.060367 2.798730 2.188688 4.252068 3.219174 1.102728 5.333163 4.910125 6.627365 6.297354 5.272927 5.245037 3.101988 2.555516 1.782862 1.790448 0.000000 5.160806 3.862321 3.957196 5.158010 3.641183 3.407787 2.791515 2.504894 2.184417 4.001341 4.004025 3.406145 1.091766 3.844527 2.160078 5.392043 5.970583 2.246192 2.202680 4.617447 4.318167 4.587893 0.000000 4.667426 5.549673 2.054374 3.776829 6.787330 5.963571 4.424183 5.062042 4.516389 3.274097 5.603182 4.616618 5.212715 5.366902 5.867634 1.101259 2.198684 4.610899 6.032683 4.984754 6.397018 6.208258 5.581490 0.000000 4.052272 4.783139 2.121892 2.479952 6.226306 6.562695 4.065418 4.903452 4.585981 2.574835 5.109506 4.625172 5.654597 5.685276 6.520269 1.104009 2.192368 4.823677 5.928777 4.402859 6.052688 5.440418 6.055261 1.809675 0.000000 2.948781 5.145765 5.106497 6.037947 5.387185 2.095963 4.788986 6.054660 3.459642 5.218971 7.366555 2.183049 3.848999 1.094789 3.305283 6.031029 7.452229 6.158795 6.161612 7.628687 8.217477 7.494806 4.938797 5.810055 6.068433 0.000000 5.795171 5.665164 5.508974 7.025442 5.284213 2.090380 4.757791 4.938906 3.455256 5.824654 6.468885 3.841850 2.182907 3.299865 1.095048 6.803267 7.664934 4.627778 4.598105 7.021179 6.813047 6.974233 2.497400 6.631156 7.434741 4.178048 0.000000 6.499844 6.526517 3.447199 4.155410 7.866544 8.225151 5.562943 5.744223 6.239478 4.201584 5.620445 6.657593 6.956376 7.643351 7.892295 2.166483 1.105807 5.324094 6.836852 4.648847 6.233518 6.240261 7.021920 2.537863 2.555498 8.171639 8.596370 0.000000 5.900538 5.156186 2.807262 2.865318 6.467116 7.783617 4.337109 4.355131 5.354436 3.052220 3.963356 6.004006 6.149007 7.188772 7.301399 2.183062 1.102936 4.147906 5.454065 2.937265 4.608502 4.518264 6.101396 3.112410 2.517462 7.846897 8.042280 1.787412 0.000000 6.328271 5.831867 2.729687 4.010690 6.961639 7.265886 4.630129 4.472558 5.260079 3.625820 4.517106 5.976358 5.706709 6.924204 6.695290 2.184149 1.103661 3.835730 5.507073 3.688848 4.982979 5.358978 5.584000 2.552530 3.109395 7.640647 7.274598 1.788758 1.797671 0.000000 3.869959 1.958009 5.216566 4.592359 0.999858 4.823678 2.977433 3.747296 3.094331 4.187020 4.473167 3.407569 3.790706 4.284349 4.581582 6.540086 7.381791 4.662551 3.383165 5.216737 5.184309 3.997068 4.158018 7.111878 6.512653 4.924690 5.388155 8.386217 7.081978 7.595234 0.000000 C11H14BrNO4 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 0 0 0 0 0 0 0 290.02599999999984 AuxInfo=1/0/N:11,17,8,16,13,15,14,9,12,10,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:31BrOOO1ON2CCC3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;;s2;s7;s7;s3s4s7;s8;s1s9;s9;s6s12;s6s13;s3;s16;s8;s8;s11;s11;s11;s13;s16;s16;s14;s15;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4242920 0.3160442 0.2741621 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= 8385 NPrTT= 42289 LenC2= 7793 LenP2D= 25809. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 1.05D-03 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 195 195 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -795.214835192296 -795.126450498513 0.088384693783 -795.358056954311 -0.231606455798 -795.410665584785 -0.052608630474 -795.507554292615 -0.096888707831 -795.513739388059 -0.006185095444 -795.515089400965 -0.001350012906 -795.515407358422 -0.000317957457 -795.515418779681 -0.000011421259 -795.515420058384 -0.000001278703 -795.515420247954 -0.000000189570 -795.515420258800 -0.000000010845 -795.515420261875 -0.000000003076 -795.515420262064 -0.000000000189 -795.515420262092 -0.000000000028 -795.515420262130 -0.000000000038 -795.515420262 16 7.829936482288e+02 -4.349537920603e+03 1.523386021799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=202154981. IVT= 140131 IEndB= 140131 NGot= 939524096 MDV= 741369016 LenX= 741369016 LenY= 741328974 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523583 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202024210. 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 2.54D+02 4.80D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 1.05D+02 1.44D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 6.06D-01 8.68D-02. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 6.97D-04 2.66D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 1.14D-07 3.17D-05. 9 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 8.57D-12 3.94D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 1.33D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 452 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.577 -3.197 159.017 -13.715 19.513 140.744 272.005 -10.833 297.524 -53.805 71.115 279.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2247.800S 2018-04-23T03:36:56.000+02:00 -18.83194 -18.82329 -18.81823 -18.77418 -14.01990 -10.04459 -10.00001 -9.98187 -9.96658 -9.96156 -9.95779 -9.95304 -9.93632 -9.91516 -9.90304 -9.88642 -1.02545 -1.01288 -0.94542 -0.88774 -0.85509 -0.78786 -0.75554 -0.72180 -0.70550 -0.69674 -0.65115 -0.60276 -0.59328 -0.57118 -0.55457 -0.50634 -0.49624 -0.46937 -0.46044 -0.45283 -0.43396 -0.42908 -0.41951 -0.41157 -0.40636 -0.39656 -0.39036 -0.38438 -0.37730 -0.36430 -0.35011 -0.34735 -0.34264 -0.33592 -0.32788 -0.31855 -0.30851 -0.30538 -0.30130 -0.27734 -0.27124 -0.26591 -0.26005 -0.24263 -0.23668 -0.22541 -0.21915 -0.09054 -0.08073 -0.06946 -0.06481 -0.05179 0.01752 0.03603 0.04319 0.04656 0.05820 0.06722 0.08044 0.08864 0.09771 0.11188 0.11525 0.11953 0.12813 0.13158 0.13796 0.14568 0.15105 0.16117 0.16396 0.16740 0.17522 0.17816 0.19059 0.19385 0.19788 0.20577 0.22228 0.23062 0.23614 0.24879 0.25285 0.25970 0.26453 0.26846 0.27507 0.28809 0.29430 0.30602 0.31173 0.32029 0.33337 0.34156 0.34302 0.34837 0.36356 0.37574 0.37616 0.38533 0.39371 0.39928 0.40799 0.42284 0.43213 0.43842 0.44589 0.45741 0.47237 0.47638 0.48787 0.50077 0.52178 0.53151 0.54513 0.56386 0.57174 0.57546 0.59423 0.61459 0.62222 0.65093 0.66366 0.68316 0.69943 0.72855 0.73351 0.76929 0.79042 0.80786 0.81048 0.83979 0.84933 0.85344 0.87515 0.89456 0.90114 0.90996 0.92685 0.94556 0.95346 0.96438 0.97448 1.01445 1.03877 1.06402 1.07168 1.07959 1.09398 1.10573 1.11928 1.14060 1.15225 1.18652 1.19444 1.20259 1.25875 1.27791 1.32201 1.34433 1.40163 1.47934 1.55336 1.72251 1.72501 1.79904 8.31941 22.30510 22.46358 22.48083 22.51161 22.57657 22.59284 22.60669 22.65049 22.66127 22.68409 22.71087 31.49202 41.40031 41.49997 41.51719 41.57175 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 25 26 27 28 29 30 31 Br O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H 0.034907 -0.172782 -0.261850 -0.187373 -0.358859 0.005772 0.124986 -0.443900 0.607814 0.161950 -0.715331 -0.353656 -0.311993 -0.327864 -0.357659 -0.254975 -0.664648 0.221371 0.245990 0.222796 0.214213 0.257562 0.256583 0.227874 0.242021 0.262998 0.247954 0.223312 0.248794 0.226988 0.377005 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 Br O O O O N C C C C C C C C C C C 0.034907 -0.172782 -0.261850 -0.187373 0.018146 0.005772 0.124986 0.023461 0.607814 0.161950 -0.020760 -0.353656 -0.055410 -0.064866 -0.109705 0.214920 0.034446 0.00000 5.27770478e-01 2.52272138e-01 9.91456301e-01 1.64577287e+02 -3.19687501e+00 1.59017364e+02 -1.37152184e+01 1.95125662e+01 1.40743926e+02 -12.2996 -0.0007 -0.0006 -0.0003 3.4605 8.3982 27.1481 39.5604 53.6876 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0780 39.5205 53.6630 71.1160 78.0673 96.5587 104.4063 127.2554 133.3306 148.5155 190.2522 193.4433 202.4749 221.2650 239.7814 254.9628 266.8687 311.8734 315.9496 322.8862 350.6808 381.8548 420.3073 435.8706 461.8736 536.3416 585.0159 651.4528 688.4299 697.2729 724.7280 748.8580 762.3437 812.1232 813.8968 838.8333 851.0567 907.6028 918.0339 937.4045 958.5435 969.7815 991.7370 1011.4825 1064.9147 1078.3179 1092.4535 1098.7287 1103.4755 1156.6507 1166.6828 1175.3048 1215.1459 1261.3666 1276.1036 1277.5286 1286.8385 1300.4241 1331.2488 1354.1717 1388.1286 1391.1067 1397.2883 1439.6314 1457.7609 1460.0834 1463.5750 1477.1906 1480.6288 1485.5756 1518.5121 1559.5871 1643.3186 2993.5992 2994.0575 3002.6222 3033.1526 3062.2830 3086.0893 3088.6632 3094.9810 3106.0011 3122.0924 3143.9526 3150.7277 3184.8902 3476.6242 6.2810 3.9209 3.1539 5.2152 3.1794 6.9733 4.7917 4.9236 3.4959 2.9816 1.8679 1.1602 1.7373 2.2183 4.2116 3.4010 3.4204 4.3592 4.1499 3.5730 6.5150 4.9708 4.0048 3.5096 5.0893 4.3176 5.6826 5.0484 6.2022 6.6279 3.8625 3.4106 2.9774 1.6926 1.3634 1.6376 4.6422 1.7733 1.7710 5.4393 1.9926 1.4940 8.0816 2.7018 2.6230 3.3057 2.3643 2.1102 2.7039 1.6777 2.6743 3.0136 2.4488 1.1736 1.2400 1.4972 1.2569 4.9813 1.4115 1.2745 1.6917 1.2328 1.1972 1.8904 1.0992 1.1043 1.0480 1.0421 1.0542 1.0511 7.0018 6.2333 10.5217 1.0360 1.0365 1.0589 1.0599 1.1017 1.1000 1.0974 1.1026 1.1001 1.1067 1.0892 1.0935 1.0945 1.0685 0.0027 0.0036 0.0054 0.0155 0.0114 0.0383 0.0308 0.0470 0.0366 0.0387 0.0398 0.0256 0.0420 0.0640 0.1427 0.1303 0.1435 0.2498 0.2441 0.2195 0.4721 0.4270 0.4168 0.3928 0.6397 0.7318 1.1459 1.2623 1.7319 1.8986 1.1953 1.1269 1.0195 0.6577 0.5321 0.6789 1.9810 0.8606 0.8794 2.8161 1.0787 0.8279 4.6832 1.6286 1.7526 2.2647 1.6625 1.5009 1.9398 1.3224 2.1447 2.4527 2.1304 1.1001 1.1897 1.4397 1.2263 4.9632 1.4738 1.3770 1.9206 1.4056 1.3772 2.3084 1.3762 1.3870 1.3226 1.3398 1.3617 1.3668 9.5126 8.9328 16.7410 5.4701 5.4745 5.6250 5.7452 6.0869 6.1727 6.1680 6.2229 6.2532 6.3556 6.3433 6.3955 6.5412 7.6091 0.2457 0.8756 0.3493 2.9058 1.5545 0.6801 0.1779 1.4957 0.0256 0.7574 2.7603 147.5654 4.1388 4.1549 3.9644 1.8681 6.9081 6.8109 6.1372 5.4097 3.1204 3.7014 4.9067 3.8275 9.6186 10.6744 14.4187 19.1856 14.8121 6.6180 4.8499 8.6102 3.6752 4.4592 17.7625 10.7711 39.7546 2.8405 9.1749 6.5911 6.8836 1.5367 52.3296 64.2892 16.1277 15.3286 116.1714 23.5002 103.7531 22.3271 34.3078 47.1176 16.3569 60.7965 11.6240 4.7197 3.8989 2.8131 13.1726 1.2162 23.7744 19.9395 22.7308 24.2419 6.5622 8.2189 15.0956 6.8895 3.1203 21.2641 2.1708 20.1115 134.2547 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